diff --git a/README.md b/README.md
index a8bd10786f5006f7864eb27e75dcbdf2dc961c90..897cbf0d813e044ee94799e4e815d1655f891006 100644
--- a/README.md
+++ b/README.md
@@ -4,12 +4,60 @@ the common parser structure when it is available.
## QuickStart
- Clone repository
-- Run setup by running the setup.py script:
+- Run setup by running the setup.py script. For local, user specific install
+ without sudo permissions use:
$ python setup.py install --user
-- Parsing can be currently tested by simply running the script "parse.py" in a folder
+ For a system-wide install use:
+ $ python setup.py install
+- You can test if everything is running fine by running the test script in tests folder:
+ $ cd cp2kparser/tests/cp2k_2.6.2
+ $ python run_tests.py
+- If you want to try out parsing for a custom cp2k calculation, place all
+ relevant output and input files inside a common directory and run the
+ following command within that folder:
+ $ python -m cp2kparser
## Structure
Currently the python package is divided into three subpackages:
- Engines: Classes for parsing different type of files
- Generics: Generic utility classes and base classes
- Implementation: The classes that actually define the parser functionality.
+
+## Reusable components and ideas for other parsers
+
+Some components and ideas could be reused in other parsers as well. If you find
+any of the following useful in you parser, you are welcome to do so.
+
+### Engines
+Basically all the "engines", that is the modules that parse certain type of
+files, are reusable as is in other parsers. They could be put into a common
+repository where other developers can improve and extend them. One should also
+write tests for the engines that would validate their behaviour and ease the
+performance analysis.
+
+Currently implemented engines that could be reused (not tested properly yet):
+- RegexEngine: For parsing text files with regular expressions. Uses the re2
+ library if available (falls back to default python regex implementation if
+ re2 not found).
+- XyzEngine: For parsing XYZ files and files with similar structure. Has a very
+ flexible nature as you can specify comments, column delimiters, column
+ indices and the patterns used to separate different configurations.
+
+### NomadParser base class
+In the generics folder there is a module called nomadparser.py that defines a
+class called NomadParser. This acts as a base class for the cp2k parser defined
+in the implementation folder.
+
+The NomadParser class defines the interface which is eventually used by e.g.
+the scala code (will be modified later to conform to the common interface).
+This class is also responsible for some common tasks that are present in all
+parsers:
+
+- Unit conversion
+- JSON encoding
+- Caching
+- Time measurement for performance analysis
+- Providing file contents, sizes and handles
+
+## Lessons learned
+
diff --git a/cp2kparser/__main__.py b/cp2kparser/__main__.py
new file mode 100644
index 0000000000000000000000000000000000000000..24255fc2a70c427e2b8e4d5d2be224f605833a84
--- /dev/null
+++ b/cp2kparser/__main__.py
@@ -0,0 +1,9 @@
+#! /usr/bin/env python
+import os
+import logging
+from cp2kparser.implementation.autoparser import get_parser
+
+# logging.basicConfig(level=logging.INFO)
+path = os.getcwd()
+parser = get_parser(path)
+parser.get_all_quantities()
diff --git a/cp2kparser/engines/cp2kinputengine.py b/cp2kparser/engines/cp2kinputengine.py
index ae8dc3617f0fbcd392ffacb78e7dc3f5b95dbd82..84f44588d173a48cd3331cbf33c0c13b4ab2ec25 100644
--- a/cp2kparser/engines/cp2kinputengine.py
+++ b/cp2kparser/engines/cp2kinputengine.py
@@ -1,7 +1,7 @@
#! /usr/bin/env python
# -*- coding: utf-8 -*-
from collections import defaultdict
-from cp2kparser.generics.util import *
+from cp2kparser.generics.nomadlogging import *
#===============================================================================
@@ -48,8 +48,10 @@ class CP2KInputEngine(object):
section_stack[-1].subsections[name.upper()].append(s)
section_stack.append(s)
else:
- keyword_name = line.split(' ', 1)[0]
- section_stack[-1].keywords[keyword_name].append(line)
+ split = line.split(' ', 1)
+ keyword_name = split[0]
+ keyword_value = split[1]
+ section_stack[-1].keywords[keyword_name].append(keyword_value)
self.root_section = root_section
diff --git a/cp2kparser/engines/regexengine.py b/cp2kparser/engines/regexengine.py
index 803d1feaf82e73131fb64e4f69c614b0908e3841..845f258b3b65575021424412516f5a4884483069 100644
--- a/cp2kparser/engines/regexengine.py
+++ b/cp2kparser/engines/regexengine.py
@@ -1,7 +1,8 @@
#! /usr/bin/env python
# -*- coding: utf-8 -*-
import os
-from cp2kparser.generics.util import *
+from cp2kparser.generics.nomadlogging import *
+
try:
import re2 as re
except ImportError:
@@ -139,10 +140,6 @@ class RegexEngine(object):
print_debug("Going into full regex search")
result = self.regex_search_string(data, regex)
- if not result:
- print_debug("There was an issue in regex '{}' with index '{}' .".format(regex.regex_string, regex.index))
- return None
-
# See if the tree continues
if regex.inner_regex is not None:
print_debug("Entering next regex recursion level.")
@@ -207,7 +204,6 @@ class RegexEngine(object):
by piece to avoid loading huge files into memory. The piece-wise search
can also be used to search the file from bottom to up.
"""
- compiled_separator = regex.compiled_separator
separator = regex.separator
direction = regex.direction
index = regex.index
@@ -217,10 +213,10 @@ class RegexEngine(object):
# Determine the direction in which the blocks are read
if direction == "up":
print_debug("Searching from bottom to up.")
- generator = self.reverse_block_generator(file_handle, compiled_separator)
+ generator = self.reverse_block_generator(file_handle, separator)
elif direction == "down":
print_debug("Searching from up to bottom.")
- generator = self.block_generator(file_handle, compiled_separator)
+ generator = self.block_generator(file_handle, separator)
else:
print_error("Unknown direction specifier: {}".format(direction))
return
@@ -273,7 +269,7 @@ class RegexEngine(object):
else:
return results[i_result + (n_results-1) - index]
- def reverse_block_generator(self, fh, separator, buf_size=1000000):
+ def reverse_block_generator(self, fh, separator_pattern, buf_size=1000000):
"""A generator that returns chunks of a file piece-by-piece in reverse
order.
"""
@@ -283,7 +279,8 @@ class RegexEngine(object):
total_size = remaining_size = fh.tell()
# Compile the separator with an added end of string character.
- end_match = separator.pattern + r'$'
+ compiled_separator = re.compile(separator_pattern)
+ end_match = separator_pattern + r'$'
compiled_end_match = re.compile(end_match)
while remaining_size > 0:
@@ -292,7 +289,7 @@ class RegexEngine(object):
buffer = fh.read(min(remaining_size, buf_size))
remaining_size -= buf_size
#print remaining_size
- lines = separator.split(buffer)
+ lines = compiled_separator.split(buffer)
# lines = buffer.split(separator)
# the first line of the buffer is probably not a complete line so
# we'll save it and append it to the last line of the next buffer
@@ -311,7 +308,7 @@ class RegexEngine(object):
yield lines[index]
yield segment
- def block_generator(self, fh, separator, buf_size=1000000):
+ def block_generator(self, fh, separator_pattern, buf_size=1000000):
"""A generator that returns chunks of a file piece-by-piece
"""
segment = None
@@ -319,19 +316,23 @@ class RegexEngine(object):
fh.seek(0, os.SEEK_END)
total_size = remaining_size = fh.tell()
fh.seek(0, os.SEEK_SET)
+
+ #Compile regex
+ compiled_separator = re.compile(separator_pattern)
+
while remaining_size > 0:
offset = min(total_size, offset)
fh.seek(offset, os.SEEK_SET)
offset += buf_size
buffer = fh.read(min(remaining_size, buf_size))
remaining_size -= buf_size
- parts = separator.split(buffer)
+ parts = compiled_separator.split(buffer)
# The last part of the buffer must be appended to the next chunk's first part.
if segment is not None:
# If this chunk starts right with the separator, do not concatenate
# the segment to the first line of new chunk instead, yield the
# segment instead
- if separator.match(buffer):
+ if compiled_separator.match(buffer):
yield segment
else:
parts[0] = segment + parts[0]
diff --git a/cp2kparser/engines/xyzengine.py b/cp2kparser/engines/xyzengine.py
index 514fe242d770b83030cff941a3d52bb1b7be61b6..6221cae5b67d67151316ecf93ff09543342dcb6b 100644
--- a/cp2kparser/engines/xyzengine.py
+++ b/cp2kparser/engines/xyzengine.py
@@ -1,20 +1,33 @@
-from cp2kparser.generics.util import *
+from cp2kparser.generics.nomadlogging import *
import numpy as np
from io import StringIO
-np_version = np.__version__
-split = np_version.split(".")
-if int(split[1]) < 10 and int(split[0] < 1):
- print_warning("Using too old version of numpy, the XYZ Parsing may not work properly!")
+try:
+ import re2 as re
+except ImportError:
+ import re
+ print_warning((
+ "re2 package not found. Using re package instead. "
+ "If you wan't to use re2 please see the following links:"
+ " https://github.com/google/re2"
+ " https://pypi.python.org/pypi/re2/"
+ ))
+else:
+ re.set_fallback_notification(re.FALLBACK_WARNING)
#===============================================================================
class XYZEngine(object):
- """Used to parse out XYZ and extended XYZ files.
+ """Used to parse out XYZ content and other content with similar structure.
+ Currently only can parse floating point information.
- When given a file handle to a CP2K input file, this class attemts to parse
- out it's structure into an accessible object tree. Because the input file
- has such a clearly defined structure (unlike the output file of CP2K), it
- is better to use a dedicated parser instead of regular expressions.
+ Reads the given file or string line by line, ignoring commented sections.
+ Each line with data is split with a given delimiter expression (regex).
+ From the split line the specified columns will be returned as floating
+ point numbers in a numpy array.
+
+ If given a separator specification (regex), the algorithm will try to split
+ the contents into different configurations which will be separated by a
+ line that matches the separator.
"""
def __init__(self, parser):
"""
@@ -24,28 +37,129 @@ class XYZEngine(object):
"""
self.parser = parser
- def parse_file(self, file_handle, columns, exclusion_patterns):
- """Parses floating point numbers from the given file using the given
- columns.
+ def parse(self, contents, columns, delimiter=r"\s+", comments=r"#", separator=r"^\d+$"):
- The file handle should be opened and closed somewhere else. The columns
- are used to extract only certain components form each line.
+ def split_line(line):
+ """Chop off comments, strip, and split at delimiter.
+ """
+ if line.isspace():
+ return None
+ if comments:
+ line = compiled_comments.split(line, maxsplit=1)[0]
+ line = line.strip('\r\n ')
+ if line:
+ return compiled_delimiter.split(line)
+ else:
+ return []
- Returns:
- A numpy array of floating point numbers.
- """
- converters = {}
- for column in columns:
- converters[column] = float
- result = np.loadtxt(file_handle, dtype=np.float64, comments=exclusion_patterns, usecols=columns, converters=converters)
- return result
-
- def parse_string(self, string, columns, exclusion_patterns):
- """Parses floating point numbers from the given string using the given
- columns.
-
- Returns:
- 3D numpy array of floating point numbers.
- """
- stream = StringIO(string)
- return self.parse_file(stream, columns, exclusion_patterns)
+ def is_separator(line):
+ """Check if the given line matches the separator pattern.
+ Separators are used to split a file into multiple configurations.
+ """
+ if separator:
+ return compiled_separator.search(line)
+ return False
+
+ # If string or unicode provided, create stream
+ if isinstance(contents, (str, unicode)):
+ contents = StringIO(unicode(contents))
+
+ # Compile the comments to regex objects
+ if comments:
+ comments = (re.escape(comment) for comment in comments)
+ compiled_comments = re.compile('|'.join(comments))
+
+ #Compile the separator
+ if separator:
+ compiled_separator = re.compile(separator)
+
+ #Compile the delimiter
+ compiled_delimiter = re.compile(delimiter)
+
+ # Colums as list
+ if columns is not None:
+ columns = list(columns)
+
+ # Start iterating
+ all_forces = []
+ conf_forces = []
+ for line in contents:
+ if is_separator(line):
+ if conf_forces:
+ all_forces.append(conf_forces)
+ conf_forces = []
+ else:
+ vals = split_line(line)
+ line_forces = []
+ if vals:
+ for column in columns:
+ try:
+ value = vals[column]
+ except IndexError:
+ print_warning("The given index '{}' could not be found on the line '{}'. The given delimiter or index could be wrong.".format(column, line))
+ return
+ try:
+ value = float(value)
+ except ValueError:
+ print_warning("Could not cast value '{}' to float. Currently only floating point values are accepted".format(value))
+ return
+ else:
+ line_forces.append(value)
+ conf_forces.append(line_forces)
+ if conf_forces:
+ all_forces.append(conf_forces)
+
+ # If any forces found, return them as numpy array. Otherwise return None.
+ if all_forces:
+ all_forces = np.array(all_forces)
+ return all_forces
+ else:
+ return None
+
+# SLOWER OLD VERSION
+ # def parse_numpy(self, file_handle, columns, comments):
+ # """Parses floating point numbers from the given file using the given
+ # columns.
+
+ # The file handle should be opened and closed somewhere else. The columns
+ # are used to extract only certain components form each line.
+
+ # Returns:
+ # A numpy array of floating point numbers.
+ # """
+
+ # # If string or unicode provided, create stream
+ # if isinstance(file_handle, (str, unicode)):
+ # file_handle = StringIO(unicode(file_handle))
+
+ # converters = {}
+ # for column in columns:
+ # converters[column] = float
+ # result = np.loadtxt(file_handle, dtype=np.float64, comments=comments, usecols=columns, converters=converters)
+ # return result
+
+ # def parse(self, contents, columns, comments, separator=None):
+ # """Parse data from a file or string containing XYZ data.
+
+ # If a separator pattern is provided, the contents are divided into parts
+ # separated by the pattern. Each of these parts is handled as a separate
+ # configuration.
+ # """
+ # # If string or unicode provided, create stream
+ # if isinstance(contents, (str, unicode)):
+ # contents = StringIO(unicode(string))
+
+ # # If separator provided, get contents one block at a time
+ # if separator is not None:
+ # generator = block_generator(contents, separator)
+ # forces = []
+ # for block in generator:
+ # if block is not None and not block.isspace():
+ # array = self.parse_numpy(block, columns, comments)
+ # if array.size != 0:
+ # forces.append(array)
+ # forces = np.dstack(forces)
+ # else:
+ # forces = self.parse_numpy(contents, columns, comments)
+
+ # return forces
diff --git a/cp2kparser/generics/util.py b/cp2kparser/generics/nomadlogging.py
similarity index 88%
rename from cp2kparser/generics/util.py
rename to cp2kparser/generics/nomadlogging.py
index 0a46e7adbde29b70162b5a80bbc502533c450e00..d284a64eec5cbc2461fa1d4c12fe78d16777996d 100644
--- a/cp2kparser/generics/util.py
+++ b/cp2kparser/generics/nomadlogging.py
@@ -4,6 +4,7 @@
"""Misc. utility functions."""
import textwrap
import logging
+logging.basicConfig(format='%(message)s', level=logging.INFO)
#===============================================================================
@@ -52,7 +53,7 @@ def make_message(message, width=80, spaces=0):
#===============================================================================
-def make_debug_message(message, width=80, spaces=0):
+def make_titled_message(title, message, width=80, spaces=0):
"""Styles a message to be printed into console.
"""
wrapper = textwrap.TextWrapper(width=width-6)
@@ -61,7 +62,7 @@ def make_debug_message(message, width=80, spaces=0):
first = True
for line in lines:
if first:
- new_line = spaces*" " + " >> DEBUG: " + line + (width-6-len(line))*" " + " "
+ new_line = spaces*" " + " >> {}: ".format(title) + line + (width-6-len(line))*" " + " "
styled_message += new_line
first = False
else:
@@ -88,7 +89,14 @@ def print_message(title, message, width=80):
def print_debug(message, width=80):
"""Returns a styled warning message to be printed into console.
"""
- logging.debug(make_debug_message(message))
+ logging.debug(make_titled_message("DEBUG", message))
+
+
+#===============================================================================
+def print_info(message, width=80):
+ """Returns a styled warning message to be printed into console.
+ """
+ logging.info(make_titled_message("INFO", message))
#===============================================================================
diff --git a/cp2kparser/generics/nomadparser.py b/cp2kparser/generics/nomadparser.py
index 06862f49a2d04f34b9b9fe5446a7a1e4ede8dc39..9c7bb18b8f56ee630367d2f06265a4635a8696e9 100644
--- a/cp2kparser/generics/nomadparser.py
+++ b/cp2kparser/generics/nomadparser.py
@@ -4,7 +4,7 @@ import json
import os
import time
from abc import ABCMeta, abstractmethod
-from cp2kparser.generics.util import *
+from cp2kparser.generics.nomadlogging import *
from pint import UnitRegistry
@@ -131,12 +131,26 @@ class NomadParser(object):
if result is None:
print_debug("The quantity '{}' is not present or could not be succesfully parsed.".format(name))
+ # Check results
+ if result is None:
+ print_info("There was an issue in parsing quantity '{}'. It is either not present in the files or could not be succesfully parsed.".format(name))
+ else:
+ print_info("Succesfully parsed quantity '{}'. Result:\n{}".format(name, result))
+
# Do the conversion to SI units based on the given units
stop = time.clock()
print_debug("Elapsed time: {} ms".format((stop-start)*1000))
return result
+ def get_all_quantities(self):
+ """Parse all supported quantities."""
+ implementation_methods = [method for method in dir(self.implementation) if callable(getattr(self.implementation, method))]
+ for method in implementation_methods:
+ if method.startswith("_Q_"):
+ method = method[3:]
+ self.get_quantity(method)
+
@abstractmethod
def setup_version(self):
"""Setup a correct implementation for this version.
diff --git a/cp2kparser/implementation/parser.py b/cp2kparser/implementation/parser.py
index beaf3939877a2c509d6a4f44dfd5467b1dfaf8cf..52b5ff9d64cea32781018f613473f9c3a192b0fb 100644
--- a/cp2kparser/implementation/parser.py
+++ b/cp2kparser/implementation/parser.py
@@ -2,8 +2,7 @@
# -*- coding: utf-8 -*-
import os
import re
-from cp2kparser.generics.util import *
-from cp2kparser.generics.util import *
+from cp2kparser.generics.nomadlogging import *
from cp2kparser.generics.nomadparser import NomadParser
from cp2kparser.implementation.regexs import *
from cp2kparser.engines.regexengine import RegexEngine
@@ -99,13 +98,25 @@ class CP2KParser(NomadParser):
# Now check from input what the other files are called
self.inputengine.parse_input()
force_path = self.inputengine.get_keyword("FORCE_EVAL/PRINT/FORCES/FILENAME")
+ project_name = self.inputengine.get_keyword("GLOBAL/PROJECT_NAME")
if force_path is not None and force_path != "__STD_OUT__":
- force_path = os.path.basename(force_path) + "-1_0"
+
+ # The force path is not typically exactly as written in input
+ if force_path.startswith("="):
+ print_debug("Using single force file.")
+ force_path = force_path[1:]
+ elif re.match(r".?/", force_path):
+ print_debug("Using separate force file for each step.")
+ force_path = "{}-1_0.xyz".format(force_path)
+ else:
+ print_debug("Using separate force file for each step.")
+ force_path = "{}-{}-1_0.xyz".format(project_name, force_path)
+ force_path = os.path.basename(force_path)
# Check against the given files
for file_path in resolvable:
- file_no_ext, file_extension = os.path.splitext(file_path)
- if force_path and file_no_ext == force_path and file_extension == ".xyz":
+ tail = os.path.basename(file_path)
+ if force_path is not None and tail == force_path:
self.file_ids["forces"] = file_path
self.get_file_handle("forces")
@@ -131,13 +142,6 @@ class CP2KParser(NomadParser):
else:
print_error("The function for quantity '{}' is not defined".format(name))
- def parse_all(self):
- """Parse all supported quantities."""
- implementation_methods = [method for method in dir(self.implementation) if callable(getattr(self.implementation, method))]
- for method in implementation_methods:
- if method.startswith("_Q_"):
- getattr(self.implementation, method)()
-
def check_quantity_availability(self, name):
"""Inherited from NomadParser.
"""
@@ -235,6 +239,8 @@ class CP2KImplementation(object):
def _Q_particle_forces(self):
"""Return all the forces for every step found.
+
+ Supports forces printed in the output file or in a single .xyz file.
"""
# Determine if a separate force file is used or are the forces printed
@@ -249,28 +255,31 @@ class CP2KImplementation(object):
print_debug("Looking for forces in output file.")
forces = self.regexengine.parse(self.regexs.particle_forces, self.parser.get_file_handle("output"))
if forces is None:
+ print_warning("No forces could be found in the output file.")
return None
# Insert force configuration into the array
i_conf = 0
force_array = None
for force_conf in forces:
- unicode_force_conf = unicode(force_conf)
- i_force_array = self.xyzengine.parse_string(unicode_force_conf, (-3, -2, -1), ("#", "ATOMIC", "SUM"))
+ i_force_array = self.xyzengine.parse(force_conf, columns=(-3, -2, -1), comments=("#", "ATOMIC", "SUM"), separator=None)
+ i_force_array = i_force_array[0]
# Initialize the numpy array if not done yet
n_particles = i_force_array.shape[0]
n_dim = i_force_array.shape[1]
n_confs = len(forces)
- force_array = np.empty((n_particles, n_dim, n_confs))
+ force_array = np.empty((n_confs, n_particles, n_dim))
- force_array[:, :, i_conf] = i_force_array
+ force_array[i_conf, :, :] = i_force_array
i_conf += 1
return force_array
else:
print_debug("Looking for forces in separate force file.")
- forces = self.xyzengine.parse_file(self.parser.get_file_handle("forces"), (-3, -2, -1), ("#", "ATOMIC", "SUM"))
+ forces = self.xyzengine.parse(self.parser.get_file_handle("forces"), columns=(-3, -2, -1), comments=("#", "ATOMIC", "SUM"), separator=r"\ ATOMIC FORCES in \[a\.u\.\]")
+ if forces is None:
+ print print_warning("No forces could be found in the XYZ file.")
return forces
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2-RESTART.wfn b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2-RESTART.wfn
deleted file mode 100644
index 03e2c34abd39b6d8d8631d4a282df2e1dfdc5005..0000000000000000000000000000000000000000
Binary files a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2-RESTART.wfn and /dev/null differ
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2-pos-1.xyz b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2-pos-1.xyz
deleted file mode 100644
index 764a2e693245b1334eda09a0eefbade317e002fc..0000000000000000000000000000000000000000
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2-pos-1.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
- 3
- i = 0, time = 0.000, E = -13.6788620342
- O 0.0000000000 0.0000000000 -0.0655870000
- H 0.0000000000 -0.7571360000 0.5205450000
- H 0.0000000000 0.7571360000 0.5205450000
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2-1.ener b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl-1.ener
similarity index 51%
rename from cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2-1.ener
rename to cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl-1.ener
index 38b9289ab2246226e36beede8966c01ee9e1ee99..e697e759b652365ecd592e594040110791834e43 100644
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2-1.ener
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl-1.ener
@@ -1,2 +1,2 @@
# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
- 0 0.000000 0.002850134 300.000000000 -13.678862034 -13.675536878 0.000000000
+ 0 0.000000 0.001425067 300.000000000 -13.936448531 -13.934548442 0.000000000
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl-RESTART.wfn b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl-RESTART.wfn
new file mode 100644
index 0000000000000000000000000000000000000000..130c3bec3ecc6bc98d57c30beebe56728a7390b8
Binary files /dev/null and b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl-RESTART.wfn differ
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl-pos-1.xyz b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl-pos-1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0e3fab42f01def99fd9fb8da538fed39135ca367
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl-pos-1.xyz
@@ -0,0 +1,4 @@
+ 2
+ i = 0, time = 0.000, E = -13.9364485315
+ Na 0.0000000000 0.0000000000 -0.0655870000
+ Cl 0.0000000000 -0.7571360000 0.5205450000
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2.inp b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl.inp
similarity index 82%
rename from cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2.inp
rename to cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl.inp
index d90d31f6390f481a3eae7925bf86bad5a8679249..d95d1e86bae6ec193e1cd6af1939fbe655507efd 100644
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2.inp
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl.inp
@@ -23,22 +23,21 @@
ABC 6.0 6.0 6.0
&END CELL
&COORD
- O 0.000000 0.000000 -0.065587
- H 0.000000 -0.757136 0.520545
- H 0.000000 0.757136 0.520545
+ Na 0.000000 0.000000 -0.065587
+ Cl 0.000000 -0.757136 0.520545
&END COORD
- &KIND H
+ &KIND Na
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
- &KIND O
+ &KIND Cl
BASIS_SET DZVP-GTH-PADE
- POTENTIAL GTH-PADE-q6
+ POTENTIAL GTH-PADE-q7
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
- PROJECT H2O-2
+ PROJECT_NAME NaCl
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl.out b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl.out
new file mode 100644
index 0000000000000000000000000000000000000000..97a506baa30e55f7c5f5e4dbaf92d4cbe27deef9
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl.out
@@ -0,0 +1,367 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2015-11-11 09:11:08.473
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 6777
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/NoMaD Personal/gi
+ tlab/parser-cp2k/cp2kparser/tests/cp2
+ k_2.6.2/forces/outputfile/0
+
+ CP2K| version string: CP2K version 2.6.2
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name NaCl.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../../../data/BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../../../data/POTENTIAL
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name NaCl
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type MD
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level LOW
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 8070396 8070396 8070396 8070396
+ MEMORY| MemFree 3439368 3439368 3439368 3439368
+ MEMORY| Buffers 577056 577056 577056 577056
+ MEMORY| Cached 2484656 2484656 2484656 2484656
+ MEMORY| Slab 332004 332004 332004 332004
+ MEMORY| SReclaimable 296388 296388 296388 296388
+ MEMORY| MemLikelyFree 6797468 6797468 6797468 6797468
+
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 50
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-04
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: DIRECT_P_MIXING
+ --------------------------------------------------------
+ No outer SCF
+
+ MD| Molecular Dynamics Protocol
+ MD| Ensemble Type NVT
+ MD| Number of Time Steps 0
+ MD| Time Step [fs] 0.10
+ MD| Temperature [K] 300.00
+ MD| Temperature tolerance [K] 0.00
+ MD| Print MD information every 1 step(s)
+ MD| File type Print frequency[steps] File names
+ MD| Coordinates 1 NaCl-pos-1.xyz
+ MD| Velocities 1 NaCl-vel-1.xyz
+ MD| Energies 1 NaCl-1.ener
+ MD| Dump 20 NaCl-1.restart
+
+ ROT| Rotational Analysis Info
+ ROT| Principal axes and moments of inertia in atomic units:
+ ROT| 1 2 3
+ ROT| EIGENVALUES 0.000000000E+00 0.832323074E+05 0.832323074E+05
+ ROT| X 0.000000000 0.000000000 1.000000000
+ ROT| Y -0.790742820 0.612148505 0.000000000
+ ROT| Z 0.612148505 0.790742820 0.000000000
+ ROT| Numer of Rotovibrational vectors: 5
+ ROT| Linear Molecule detected..
+
+ Calculation of degrees of freedom
+ Number of atoms: 2
+ Number of Intramolecular constraints: 0
+ Number of Intermolecular constraints: 0
+ Invariants(translation + rotations): 3
+ Degrees of freedom: 3
+
+
+ Restraints Information
+ Number of Intramolecular restraints: 0
+ Number of Intermolecular restraints: 0
+
+ THERMOSTAT| Thermostat Info for PARTICLES
+ THERMOSTAT| Type of thermostat Nose-Hoover-Chains
+ THERMOSTAT| Nose-Hoover-Chain length 3
+ THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 100.00
+ THERMOSTAT| Order of Yoshida integrator 3
+ THERMOSTAT| Number of multiple time steps 2
+ THERMOSTAT| Initial Potential Energy 0.000000
+ THERMOSTAT| Initial Kinetic Energy 0.000475
+ THERMOSTAT| End of Thermostat Info for PARTICLES
+
+ ************************** Velocities initialization **************************
+ Initial Temperature 300.00 K
+ COM velocity: 0.000000000000 0.000000000000 -0.000000000000
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: initial_guess
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 14.58139679 -13.4538970286 -1.35E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 6.57077844 -13.6695878959 -2.16E-01
+ 3 P_Mix/Diag. 0.40E+00 0.0 3.16008406 -13.7773296388 -1.08E-01
+ 4 P_Mix/Diag. 0.40E+00 0.0 2.45357060 -13.8411134710 -6.38E-02
+ 5 P_Mix/Diag. 0.40E+00 0.0 1.25065680 -13.8792385949 -3.81E-02
+ 6 P_Mix/Diag. 0.40E+00 0.0 0.91326537 -13.9020998776 -2.29E-02
+ 7 P_Mix/Diag. 0.40E+00 0.0 0.49828446 -13.9158250241 -1.37E-02
+ 8 P_Mix/Diag. 0.40E+00 0.0 0.35040230 -13.9240672806 -8.24E-03
+ 9 P_Mix/Diag. 0.40E+00 0.0 0.20187336 -13.9290165955 -4.95E-03
+ 10 P_Mix/Diag. 0.40E+00 0.0 0.13751445 -13.9319880353 -2.97E-03
+ 11 P_Mix/Diag. 0.40E+00 0.0 0.08201247 -13.9337716971 -1.78E-03
+ 12 DIIS/Diag. 0.13E-03 0.0 0.05796626 -13.9348422205 -1.07E-03
+ 13 DIIS/Diag. 0.25E-05 0.0 0.00032769 -13.9364485315 -1.61E-03
+ 14 DIIS/Diag. 0.36E-05 0.0 0.00020922 -13.9364485315 -1.74E-11
+ 15 DIIS/Diag. 0.28E-05 0.0 0.00007963 -13.9364485315 -6.41E-12
+
+ *** SCF run converged in 15 steps ***
+
+
+ Electronic density on regular grids: -7.9999701574 0.0000298426
+ Core density on regular grids: 7.9999557492 -0.0000442508
+ Total charge density on r-space grids: -0.0000144082
+ Total charge density g-space grids: -0.0000144082
+
+ Overlap energy of the core charge distribution: 0.24644913247492
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17630185964373
+ Hartree energy: 13.84904770968956
+ Exchange-correlation energy: -3.17591161705360
+
+ Total energy: -13.93644853147945
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.936448531490157
+
+
+ MD_ENERGIES| Initialization proceeding
+
+
+ ******************************** GO CP2K GO! **********************************
+ INITIAL POTENTIAL ENERGY[hartree] = -0.139364485315E+02
+ INITIAL KINETIC ENERGY[hartree] = 0.142506690448E-02
+ INITIAL TEMPERATURE[K] = 300.000
+ INITIAL VOLUME[bohr^3] = 0.145764026995E+04
+ INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
+ INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
+ ******************************** GO CP2K GO! **********************************
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 48 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 48 0 0.0
+ flops 13 x 13 x 4 21632 0 0.0
+ flops 13 x 17 x 4 28288 0 0.0
+ flops 17 x 17 x 4 36992 0 0.0
+ flops total 86912 0 0.0
+ marketing flops 115200
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 20 0.000 5. 0.45
+ MP_Allreduce 243 0.000 11. 17.51
+ MP_Sync 4 0.000
+ MP_Alltoall 361 0.000 2028. 2903.91
+ MP_Wait 384 0.000
+ MP_ISend 128 0.001 1000. 157.09
+ MP_IRecv 128 0.000 1000. 1572.98
+ MP_Memory 384 0.000
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ NOSE, S. JOURNAL OF CHEMICAL PHYSICS, 81 (1), 511-519 (1984).
+ A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS
+ METHODS.
+ http://dx.doi.org/10.1063/1.447334
+
+
+ NOSE, S. MOLECULAR PHYSICS, 52 (2), 255-268 (1984).
+ A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE.
+ http://dx.doi.org/10.1080/00268978400101201
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.003 0.003 0.416 0.416
+ qs_mol_dyn_low 1 2.0 0.002 0.002 0.353 0.353
+ qs_forces 1 3.0 0.000 0.000 0.350 0.350
+ qs_energies_scf 1 4.0 0.000 0.000 0.330 0.330
+ scf_env_do_scf 1 5.0 0.000 0.000 0.310 0.310
+ scf_env_do_scf_inner_loop 15 6.0 0.001 0.001 0.310 0.310
+ rebuild_ks_matrix 16 7.8 0.000 0.000 0.181 0.181
+ qs_ks_build_kohn_sham_matrix 16 8.8 0.001 0.001 0.181 0.181
+ qs_ks_update_qs_env 15 7.0 0.000 0.000 0.169 0.169
+ sum_up_and_integrate 16 9.8 0.000 0.000 0.151 0.151
+ integrate_v_rspace 16 10.8 0.141 0.141 0.151 0.151
+ qs_rho_update_rho 16 7.0 0.000 0.000 0.127 0.127
+ calculate_rho_elec 16 8.0 0.113 0.113 0.127 0.127
+ quickstep_create_force_env 1 2.0 0.000 0.000 0.059 0.059
+ create_qs_kind_set 1 3.0 0.000 0.000 0.033 0.033
+ read_qs_kind 2 4.0 0.018 0.018 0.032 0.032
+ qs_init_subsys 1 3.0 0.001 0.001 0.026 0.026
+ fft_wrap_pw1pw2 161 11.1 0.001 0.001 0.025 0.025
+ qs_env_setup 1 4.0 0.000 0.000 0.023 0.023
+ qs_env_rebuild_pw_env 3 4.3 0.000 0.000 0.023 0.023
+ pw_env_rebuild 1 6.0 0.000 0.000 0.023 0.023
+ fft_wrap_pw1pw2_30 65 11.6 0.002 0.002 0.021 0.021
+ compute_max_radius 1 7.0 0.019 0.019 0.019 0.019
+ qs_vxc_create 16 9.8 0.000 0.000 0.017 0.017
+ xc_vxc_pw_create 16 10.8 0.002 0.002 0.017 0.017
+ xc_rho_set_and_dset_create 16 11.8 0.000 0.000 0.016 0.016
+ parser_read_line 6798 5.0 0.003 0.003 0.015 0.015
+ xc_functional_eval 16 12.8 0.015 0.015 0.015 0.015
+ fft3d_s 162 13.0 0.012 0.012 0.014 0.014
+ density_rs2pw 16 9.0 0.000 0.000 0.014 0.014
+ qs_ks_update_qs_env_forces 1 4.0 0.000 0.000 0.013 0.013
+ init_scf_run 1 5.0 0.000 0.000 0.012 0.012
+ scf_env_initial_rho_setup 1 6.0 0.000 0.000 0.012 0.012
+ parser_read_line_low 9 6.0 0.012 0.012 0.012 0.012
+ cp_dbcsr_plus_fm_fm_t_native 16 7.9 0.000 0.000 0.011 0.011
+ calculate_dm_sparse 15 7.0 0.000 0.000 0.010 0.010
+ potential_pw2rs 16 11.8 0.000 0.000 0.009 0.009
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2015-11-11 09:11:08.969
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 6777
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/NoMaD Personal/gi
+ tlab/parser-cp2k/cp2kparser/tests/cp2
+ k_2.6.2/forces/outputfile/0
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2-RESTART.wfn b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2-RESTART.wfn
deleted file mode 100644
index 03e2c34abd39b6d8d8631d4a282df2e1dfdc5005..0000000000000000000000000000000000000000
Binary files a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2-RESTART.wfn and /dev/null differ
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2-pos-1.xyz b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2-pos-1.xyz
deleted file mode 100644
index 764a2e693245b1334eda09a0eefbade317e002fc..0000000000000000000000000000000000000000
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2-pos-1.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
- 3
- i = 0, time = 0.000, E = -13.6788620342
- O 0.0000000000 0.0000000000 -0.0655870000
- H 0.0000000000 -0.7571360000 0.5205450000
- H 0.0000000000 0.7571360000 0.5205450000
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl-1.ener b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl-1.ener
new file mode 100644
index 0000000000000000000000000000000000000000..e697e759b652365ecd592e594040110791834e43
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl-1.ener
@@ -0,0 +1,2 @@
+# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
+ 0 0.000000 0.001425067 300.000000000 -13.936448531 -13.934548442 0.000000000
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl-RESTART.wfn b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl-RESTART.wfn
new file mode 100644
index 0000000000000000000000000000000000000000..130c3bec3ecc6bc98d57c30beebe56728a7390b8
Binary files /dev/null and b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl-RESTART.wfn differ
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl-pos-1.xyz b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl-pos-1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0e3fab42f01def99fd9fb8da538fed39135ca367
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl-pos-1.xyz
@@ -0,0 +1,4 @@
+ 2
+ i = 0, time = 0.000, E = -13.9364485315
+ Na 0.0000000000 0.0000000000 -0.0655870000
+ Cl 0.0000000000 -0.7571360000 0.5205450000
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl.inp b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl.inp
new file mode 100644
index 0000000000000000000000000000000000000000..04fbbb416a61d9c9df597ee8af948a7cf04146ed
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl.inp
@@ -0,0 +1,63 @@
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ BASIS_SET_FILE_NAME ../../../data/BASIS_SET
+ POTENTIAL_FILE_NAME ../../../data/POTENTIAL
+ &MGRID
+ CUTOFF 50
+ &END MGRID
+ &QS
+ EPS_DEFAULT 1.0E-6
+ &END QS
+ &SCF
+ EPS_SCF 1.0E-4
+ SCF_GUESS ATOMIC
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL Pade
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ ABC 6.0 6.0 6.0
+ &END CELL
+ &COORD
+ Na 0.000000 0.000000 -0.065587
+ Cl 0.000000 -0.757136 0.520545
+ &END COORD
+ &KIND Na
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &END KIND
+ &KIND Cl
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q7
+ &END KIND
+ &END SUBSYS
+ &PRINT
+ &FORCES ON
+ &END FORCES
+ &END PRINT
+&END FORCE_EVAL
+&GLOBAL
+ PROJECT_NAME NaCl
+ RUN_TYPE MD
+ PRINT_LEVEL LOW
+&END GLOBAL
+&MOTION
+ &MD
+ ENSEMBLE NVT
+ STEPS 0
+ TIMESTEP 0.1
+ TEMPERATURE 300.0
+ &THERMOSTAT
+ &NOSE
+ LENGTH 3
+ YOSHIDA 3
+ TIMECON 100.0
+ MTS 2
+ &END NOSE
+ &END
+ &END MD
+&END MOTION
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2.out b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl.out
similarity index 72%
rename from cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2.out
rename to cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl.out
index 48be73cb7f5dda0b2df3250c442d8305048e5a10..1c13c520b6fab5f2427d661d6af616a8c11659d3 100644
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2.out
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl.out
@@ -9,13 +9,13 @@
DBCSR| Communication thread load 87
- **** **** ****** ** PROGRAM STARTED AT 2015-11-06 15:47:33.779
+ **** **** ****** ** PROGRAM STARTED AT 2015-11-11 09:09:35.794
***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
** **** ****** PROGRAM STARTED BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 14043
+ ***** ** ** ** ** PROGRAM PROCESS ID 6626
**** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/NoMaD Personal/gi
tlab/parser-cp2k/cp2kparser/tests/cp2
- k_2.6.2/forces/outputfile/0
+ k_2.6.2/forces/outputfile/1
CP2K| version string: CP2K version 2.6.2
CP2K| source code revision number: svn:15893
@@ -23,7 +23,7 @@
CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
CP2K| Program compiled on lauri-Lenovo-Z50-70
CP2K| Program compiled for Linux-x86-64-gfortran_basic
- CP2K| Input file name H2O-2.inp
+ CP2K| Input file name NaCl.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ../../../data/BASIS_SET
@@ -32,7 +32,7 @@
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
- GLOBAL| Project name H2O-2
+ GLOBAL| Project name NaCl
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
@@ -46,12 +46,12 @@
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 8070396 8070396 8070396 8070396
- MEMORY| MemFree 2806036 2806036 2806036 2806036
- MEMORY| Buffers 514080 514080 514080 514080
- MEMORY| Cached 2580712 2580712 2580712 2580712
- MEMORY| Slab 339156 339156 339156 339156
- MEMORY| SReclaimable 296172 296172 296172 296172
- MEMORY| MemLikelyFree 6197000 6197000 6197000 6197000
+ MEMORY| MemFree 3440856 3440856 3440856 3440856
+ MEMORY| Buffers 576140 576140 576140 576140
+ MEMORY| Cached 2487032 2487032 2487032 2487032
+ MEMORY| Slab 331640 331640 331640 331640
+ MEMORY| SReclaimable 296332 296332 296332 296332
+ MEMORY| MemLikelyFree 6800360 6800360 6800360 6800360
GENERATE| Preliminary Number of Bonds generated: 0
@@ -102,26 +102,27 @@
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
- MD| Coordinates 1 H2O-2-pos-1.xyz
- MD| Velocities 1 H2O-2-vel-1.xyz
- MD| Energies 1 H2O-2-1.ener
- MD| Dump 20 H2O-2-1.restart
+ MD| Coordinates 1 NaCl-pos-1.xyz
+ MD| Velocities 1 NaCl-vel-1.xyz
+ MD| Energies 1 NaCl-1.ener
+ MD| Dump 20 NaCl-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
- ROT| EIGENVALUES 0.400383397E+04 0.752264050E+04 0.115264745E+05
- ROT| X -0.000000000 0.000000000 1.000000000
- ROT| Y 1.000000000 0.000000000 0.000000000
- ROT| Z 0.000000000 1.000000000 0.000000000
- ROT| Numer of Rotovibrational vectors: 6
+ ROT| EIGENVALUES 0.000000000E+00 0.832323074E+05 0.832323074E+05
+ ROT| X 0.000000000 0.000000000 1.000000000
+ ROT| Y -0.790742820 0.612148505 0.000000000
+ ROT| Z 0.612148505 0.790742820 0.000000000
+ ROT| Numer of Rotovibrational vectors: 5
+ ROT| Linear Molecule detected..
Calculation of degrees of freedom
- Number of atoms: 3
+ Number of atoms: 2
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
- Degrees of freedom: 6
+ Degrees of freedom: 3
Restraints Information
@@ -140,7 +141,7 @@
************************** Velocities initialization **************************
Initial Temperature 300.00 K
- COM velocity: -0.000000000000 -0.000000000000 -0.000000000000
+ COM velocity: 0.000000000000 0.000000000000 -0.000000000000
*******************************************************************************
@@ -148,8 +149,8 @@
Number of occupied orbitals: 4
Number of molecular orbitals: 4
- Number of orbital functions: 23
- Number of independent orbital functions: 23
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
Extrapolation method: initial_guess
@@ -158,50 +159,54 @@
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.41481931 -13.1461144793 -1.31E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.82734930 -13.3682018558 -2.22E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.46337708 -13.4945141532 -1.26E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.25783419 -13.5688489223 -7.43E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.15461618 -13.6130279373 -4.42E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.09288377 -13.6394122840 -2.64E-02
- 7 DIIS/Diag. 0.16E-02 0.0 0.05611384 -13.6552070728 -1.58E-02
- 8 DIIS/Diag. 0.63E-04 0.0 0.00011669 -13.6788620315 -2.37E-02
- 9 DIIS/Diag. 0.31E-04 0.0 0.00010643 -13.6788620340 -2.53E-09
- 10 DIIS/Diag. 0.27E-04 0.0 0.00007490 -13.6788620338 1.88E-10
+ 1 P_Mix/Diag. 0.40E+00 0.0 14.58139679 -13.4538970286 -1.35E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 6.57077844 -13.6695878959 -2.16E-01
+ 3 P_Mix/Diag. 0.40E+00 0.0 3.16008406 -13.7773296388 -1.08E-01
+ 4 P_Mix/Diag. 0.40E+00 0.0 2.45357060 -13.8411134710 -6.38E-02
+ 5 P_Mix/Diag. 0.40E+00 0.0 1.25065680 -13.8792385949 -3.81E-02
+ 6 P_Mix/Diag. 0.40E+00 0.0 0.91326537 -13.9020998776 -2.29E-02
+ 7 P_Mix/Diag. 0.40E+00 0.0 0.49828446 -13.9158250241 -1.37E-02
+ 8 P_Mix/Diag. 0.40E+00 0.0 0.35040230 -13.9240672806 -8.24E-03
+ 9 P_Mix/Diag. 0.40E+00 0.0 0.20187336 -13.9290165955 -4.95E-03
+ 10 P_Mix/Diag. 0.40E+00 0.0 0.13751445 -13.9319880353 -2.97E-03
+ 11 P_Mix/Diag. 0.40E+00 0.0 0.08201247 -13.9337716971 -1.78E-03
+ 12 DIIS/Diag. 0.13E-03 0.0 0.05796626 -13.9348422205 -1.07E-03
+ 13 DIIS/Diag. 0.25E-05 0.0 0.00032769 -13.9364485315 -1.61E-03
+ 14 DIIS/Diag. 0.36E-05 0.0 0.00020922 -13.9364485315 -1.74E-11
+ 15 DIIS/Diag. 0.28E-05 0.0 0.00007963 -13.9364485315 -6.41E-12
- *** SCF run converged in 10 steps ***
+ *** SCF run converged in 15 steps ***
- Electronic density on regular grids: -8.0176549978 -0.0176549978
- Core density on regular grids: 8.2436080017 0.2436080017
- Total charge density on r-space grids: 0.2259530039
- Total charge density g-space grids: 0.2259530039
+ Electronic density on regular grids: -7.9999701574 0.0000298426
+ Core density on regular grids: 7.9999557492 -0.0000442508
+ Total charge density on r-space grids: -0.0000144082
+ Total charge density g-space grids: -0.0000144082
- Overlap energy of the core charge distribution: 0.00000008696883
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.18794488412015
- Hartree energy: 21.16130011749751
- Exchange-correlation energy: -4.19521657650671
+ Overlap energy of the core charge distribution: 0.24644913247492
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17630185964373
+ Hartree energy: 13.84904770968956
+ Exchange-correlation energy: -3.17591161705360
- Total energy: -13.67886203383505
+ Total energy: -13.93644853147945
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.678862034246819
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.936448531490157
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
- 1 1 O 0.00000200 0.00000200 -27.61518028
- 2 2 H 0.00000008 -2.78987333 2.93420036
- 3 2 H 0.00000005 2.78987359 2.93420040
- SUM OF ATOMIC FORCES 0.00000213 0.00000226 -21.74677951 21.74677951
+ 1 1 Na 0.00000002 1.58236053 -1.22549702
+ 2 2 Cl 0.00000025 -1.59622610 1.24074132
+ SUM OF ATOMIC FORCES 0.00000027 -0.01386557 0.01524430 0.02060686
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
- INITIAL POTENTIAL ENERGY[hartree] = -0.136788620342E+02
- INITIAL KINETIC ENERGY[hartree] = 0.285013380896E-02
+ INITIAL POTENTIAL ENERGY[hartree] = -0.139364485315E+02
+ INITIAL KINETIC ENERGY[hartree] = 0.142506690448E-02
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.145764026995E+04
INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
@@ -214,15 +219,14 @@
- -
-------------------------------------------------------------------------------
COUNTER CPU ACC ACC%
- number of processed stacks 44 0 0.0
+ number of processed stacks 48 0 0.0
matmuls inhomo. stacks 0 0 0.0
- matmuls total 66 0 0.0
- flops 13 x 5 x 4 5720 0 0.0
- flops 5 x 13 x 4 5720 0 0.0
- flops 5 x 5 x 4 6600 0 0.0
- flops 13 x 13 x 4 14872 0 0.0
- flops total 32912 0 0.0
- marketing flops 46552
+ matmuls total 48 0 0.0
+ flops 13 x 13 x 4 21632 0 0.0
+ flops 13 x 17 x 4 28288 0 0.0
+ flops 17 x 17 x 4 36992 0 0.0
+ flops total 86912 0 0.0
+ marketing flops 115200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
@@ -233,14 +237,14 @@
ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
MP_Group 5 0.000
- MP_Bcast 16 0.000 6. 0.36
- MP_Allreduce 195 0.000 14. 22.71
+ MP_Bcast 20 0.000 5. 0.40
+ MP_Allreduce 243 0.000 11. 18.41
MP_Sync 4 0.000
- MP_Alltoall 246 0.000 1191. 1323.50
- MP_Wait 264 0.000
- MP_ISend 88 0.001 796. 112.13
- MP_IRecv 88 0.000 796. 1014.84
- MP_Memory 264 0.000
+ MP_Alltoall 361 0.000 2028. 2833.03
+ MP_Wait 384 0.000
+ MP_ISend 128 0.001 1000. 167.71
+ MP_IRecv 128 0.000 1000. 1615.94
+ MP_Memory 384 0.000
-------------------------------------------------------------------------------
@@ -322,55 +326,48 @@
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
- CP2K 1 1.0 0.002 0.002 0.156 0.156
- qs_mol_dyn_low 1 2.0 0.002 0.002 0.110 0.110
- qs_forces 1 3.0 0.000 0.000 0.106 0.106
- qs_energies_scf 1 4.0 0.000 0.000 0.100 0.100
- scf_env_do_scf 1 5.0 0.000 0.000 0.091 0.091
- scf_env_do_scf_inner_loop 10 6.0 0.001 0.001 0.091 0.091
- rebuild_ks_matrix 11 7.7 0.000 0.000 0.051 0.051
- qs_ks_build_kohn_sham_matrix 11 8.7 0.001 0.001 0.051 0.051
- qs_ks_update_qs_env 10 7.0 0.000 0.000 0.047 0.047
- quickstep_create_force_env 1 2.0 0.000 0.000 0.043 0.043
- sum_up_and_integrate 11 9.7 0.000 0.000 0.032 0.032
- integrate_v_rspace 11 10.7 0.024 0.024 0.031 0.031
- create_qs_kind_set 1 3.0 0.000 0.000 0.030 0.030
- read_qs_kind 2 4.0 0.016 0.016 0.030 0.030
- qs_rho_update_rho 11 7.0 0.000 0.000 0.029 0.029
- calculate_rho_elec 11 8.0 0.017 0.017 0.029 0.029
- fft_wrap_pw1pw2 111 11.0 0.001 0.001 0.018 0.018
- fft_wrap_pw1pw2_30 45 11.6 0.001 0.001 0.014 0.014
- parser_read_line 6303 5.0 0.003 0.003 0.014 0.014
- qs_init_subsys 1 3.0 0.001 0.001 0.012 0.012
- density_rs2pw 11 9.0 0.000 0.000 0.011 0.011
- parser_read_line_low 8 6.0 0.011 0.011 0.011 0.011
- qs_vxc_create 11 9.7 0.000 0.000 0.011 0.011
- xc_vxc_pw_create 11 10.7 0.001 0.001 0.011 0.011
- fft3d_s 112 12.9 0.008 0.008 0.010 0.010
- qs_env_setup 1 4.0 0.000 0.000 0.010 0.010
- qs_env_rebuild_pw_env 3 4.3 0.000 0.000 0.010 0.010
- pw_env_rebuild 1 6.0 0.000 0.000 0.010 0.010
- xc_rho_set_and_dset_create 11 11.7 0.000 0.000 0.009 0.009
- cp_dbcsr_plus_fm_fm_t_native 11 7.9 0.000 0.000 0.009 0.009
- xc_functional_eval 11 12.7 0.009 0.009 0.009 0.009
- calculate_dm_sparse 10 7.0 0.000 0.000 0.008 0.008
- dbcsr_mm_cannon_multiply 11 8.9 0.001 0.001 0.007 0.007
- init_scf_run 1 5.0 0.000 0.000 0.006 0.006
- potential_pw2rs 11 11.7 0.000 0.000 0.006 0.006
- scf_env_initial_rho_setup 1 6.0 0.000 0.000 0.005 0.005
- compute_max_radius 1 7.0 0.005 0.005 0.005 0.005
- qs_ks_update_qs_env_forces 1 4.0 0.000 0.000 0.005 0.005
- pw_grid_setup 4 7.0 0.000 0.000 0.004 0.004
- eigensolver 10 7.0 0.000 0.000 0.004 0.004
- dbcsr_complete_redistribute 32 9.9 0.002 0.002 0.004 0.004
- pw_poisson_solve 11 9.7 0.002 0.002 0.003 0.003
- pw_grid_sort 4 8.0 0.002 0.002 0.003 0.003
+ CP2K 1 1.0 0.002 0.002 0.433 0.433
+ qs_mol_dyn_low 1 2.0 0.002 0.002 0.370 0.370
+ qs_forces 1 3.0 0.000 0.000 0.366 0.366
+ qs_energies_scf 1 4.0 0.000 0.000 0.342 0.342
+ scf_env_do_scf 1 5.0 0.000 0.000 0.323 0.323
+ scf_env_do_scf_inner_loop 15 6.0 0.001 0.001 0.323 0.323
+ rebuild_ks_matrix 16 7.8 0.000 0.000 0.191 0.191
+ qs_ks_build_kohn_sham_matrix 16 8.8 0.001 0.001 0.191 0.191
+ qs_ks_update_qs_env 15 7.0 0.000 0.000 0.174 0.174
+ sum_up_and_integrate 16 9.8 0.000 0.000 0.164 0.164
+ integrate_v_rspace 16 10.8 0.154 0.154 0.164 0.164
+ qs_rho_update_rho 16 7.0 0.000 0.000 0.133 0.133
+ calculate_rho_elec 16 8.0 0.119 0.119 0.133 0.133
+ quickstep_create_force_env 1 2.0 0.000 0.000 0.060 0.060
+ create_qs_kind_set 1 3.0 0.000 0.000 0.033 0.033
+ read_qs_kind 2 4.0 0.018 0.018 0.033 0.033
+ qs_init_subsys 1 3.0 0.001 0.001 0.026 0.026
+ qs_env_setup 1 4.0 0.000 0.000 0.023 0.023
+ qs_env_rebuild_pw_env 3 4.3 0.000 0.000 0.023 0.023
+ pw_env_rebuild 1 6.0 0.000 0.000 0.023 0.023
+ fft_wrap_pw1pw2 161 11.1 0.001 0.001 0.023 0.023
+ compute_max_radius 1 7.0 0.019 0.019 0.019 0.019
+ fft_wrap_pw1pw2_30 65 11.6 0.002 0.002 0.019 0.019
+ qs_ks_update_qs_env_forces 1 4.0 0.000 0.000 0.017 0.017
+ qs_vxc_create 16 9.8 0.000 0.000 0.016 0.016
+ xc_vxc_pw_create 16 10.8 0.002 0.002 0.015 0.015
+ parser_read_line 6798 5.0 0.003 0.003 0.015 0.015
+ xc_rho_set_and_dset_create 16 11.8 0.000 0.000 0.014 0.014
+ density_rs2pw 16 9.0 0.000 0.000 0.013 0.013
+ fft3d_s 162 13.0 0.011 0.011 0.013 0.013
+ xc_functional_eval 16 12.8 0.013 0.013 0.013 0.013
+ init_scf_run 1 5.0 0.000 0.000 0.012 0.012
+ parser_read_line_low 9 6.0 0.012 0.012 0.012 0.012
+ scf_env_initial_rho_setup 1 6.0 0.000 0.000 0.012 0.012
+ cp_dbcsr_plus_fm_fm_t_native 16 7.9 0.000 0.000 0.011 0.011
+ calculate_dm_sparse 15 7.0 0.000 0.000 0.011 0.011
-------------------------------------------------------------------------------
- **** **** ****** ** PROGRAM ENDED AT 2015-11-06 15:47:33.997
+ **** **** ****** ** PROGRAM ENDED AT 2015-11-11 09:09:36.307
***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
** **** ****** PROGRAM RAN BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 14043
+ ***** ** ** ** ** PROGRAM PROCESS ID 6626
**** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/NoMaD Personal/gi
tlab/parser-cp2k/cp2kparser/tests/cp2
- k_2.6.2/forces/outputfile/0
+ k_2.6.2/forces/outputfile/1
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-1.ener b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-1.ener
deleted file mode 100644
index 80e282c024d796903159fa064b296d60be06cb12..0000000000000000000000000000000000000000
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-1.ener
+++ /dev/null
@@ -1,202 +0,0 @@
-# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
- 0 0.000000 0.002850134 300.000000000 -13.678862034 -13.675536878 0.000000000
- 1 0.100000 0.380687170 40070.452338559 -14.054123243 -13.672796292 0.171751531
- 2 0.200000 1.466586293 154370.256726782 -15.179947690 -13.711567900 0.062918672
- 3 0.300000 2.628603478 276682.112614664 -16.453491941 -13.818404476 0.062198372
- 4 0.400000 2.715751785 285855.187928857 -16.557724619 -13.824944717 0.419334384
- 5 0.500000 1.676475336 176462.803012167 -15.328125877 -13.622211864 0.461843816
- 6 0.600000 0.692327922 72873.201962039 -14.258854888 -13.528995757 0.456663415
- 7 0.700000 0.483434093 50885.410188013 -14.103788605 -13.578440755 0.448386918
- 8 0.800000 0.923169791 97171.205188031 -14.608961623 -13.638312787 0.475839833
- 9 0.900000 1.783080336 187683.855098160 -15.526386326 -13.684144548 0.409141417
- 10 1.000000 2.689711793 283114.264777925 -16.543369002 -13.772378448 0.130385828
- 11 1.100000 2.856781482 300699.722163481 -16.776095117 -13.805756393 0.108723850
- 12 1.200000 2.053854691 216185.080613243 -15.921652606 -13.721200154 0.100052746
- 13 1.300000 1.190470436 125306.794220914 -15.014914916 -13.653732598 0.094683839
- 14 1.400000 1.164421186 122564.896718115 -14.997886156 -13.644102362 0.082297746
- 15 1.500000 2.139020496 225149.481281186 -16.036803382 -13.680628318 0.072362874
- 16 1.600000 3.777403188 397602.720563752 -17.752605123 -13.703577457 0.090708985
- 17 1.700000 5.569980083 586286.166465402 -19.716924171 -13.776962679 0.094034416
- 18 1.800000 6.591886388 693850.201090018 -20.965848753 -13.853509603 0.092543146
- 19 1.900000 6.105409282 642644.488817404 -20.626624587 -13.816771076 0.103889419
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diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-1.restart b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-1.restart
deleted file mode 100644
index e96636f650b59b15a78b3d3008efa68ed33f18a1..0000000000000000000000000000000000000000
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-1.restart
+++ /dev/null
@@ -1,169 +0,0 @@
- # Version information for this restart file
- # current date 2015-11-06 11:59:37.677
- # current working dir /home/lauri/Dropbox/NoMaD Personal/gitlab/parser-cp2k/cp2kparser/tests/cp2k_2.6.2/forces/outputfile
- # Program compiled at ke 4.11.2015 08.48.42 +0200
- # Program compiled on lauri-Lenovo-Z50-70
- # Program compiled for Linux-x86-64-gfortran_basic
- # Source code revision number svn:15893
- &GLOBAL
- PRINT_LEVEL LOW
- PROJECT_NAME H2O-2
- RUN_TYPE MD
- &END GLOBAL
- &MOTION
- &MD
- ENSEMBLE NVT
- STEPS 200
- TIMESTEP 9.9999999999999992E-02
- STEP_START_VAL 200
- TIME_START_VAL 2.0000000000000071E+01
- ECONS_START_VAL -1.3675536878136368E+01
- TEMPERATURE 3.0000000000000000E+02
- &THERMOSTAT
- &NOSE
- LENGTH 3
- YOSHIDA 3
- TIMECON 9.9999999999999986E+01
- MTS 2
- &COORD
- 3.0665941228993567E+00 3.9888242472935498E+00 1.5753707637224290E+01
- &END COORD
- &VELOCITY
- 3.1096691505387423E-03 2.1735568719840818E-03 2.8594465695217439E-02
- &END VELOCITY
- &MASS
- 9.7423795395424168E+04 1.6237299232570693E+04 1.6237299232570693E+04
- &END MASS
- &FORCE
- 4.8783734345169541E-06 5.7961743341023964E-05 4.6658394618991214E-06
- &END FORCE
- &END NOSE
- &END THERMOSTAT
- &AVERAGES T
- &RESTART_AVERAGES
- ITIMES_START 1
- AVECPU 3.7930376364000035E-01
- AVEHUGONIOT 0.0000000000000000E+00
- AVETEMP_BARO 0.0000000000000000E+00
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- AVEVOL 1.4576402699474390E+03
- AVECELL_A 1.1338356797313891E+01
- AVECELL_B 1.1338356797313891E+01
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- &END RESTART_AVERAGES
- &END AVERAGES
- &END MD
- &END MOTION
- &FORCE_EVAL
- METHOD QS
- &DFT
- BASIS_SET_FILE_NAME ../../data/BASIS_SET
- POTENTIAL_FILE_NAME ../../data/POTENTIAL
- &SCF
- EPS_SCF 1.0000000000000000E-04
- SCF_GUESS ATOMIC
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- &QS
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- &XC
- DENSITY_CUTOFF 1.0000000000000000E-10
- GRADIENT_CUTOFF 1.0000000000000000E-10
- TAU_CUTOFF 1.0000000000000000E-10
- &XC_FUNCTIONAL NO_SHORTCUT
- &PADE T
- &END PADE
- &END XC_FUNCTIONAL
- &END XC
- &END DFT
- &SUBSYS
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- A 6.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
- B 0.0000000000000000E+00 6.0000000000000000E+00 0.0000000000000000E+00
- C 0.0000000000000000E+00 0.0000000000000000E+00 6.0000000000000000E+00
- MULTIPLE_UNIT_CELL 1 1 1
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-O -1.0301110303901666E-01 1.1154956155979336E-01 -1.3099309528386238E-01
-H 1.2423867375917760E-01 -8.4613806346613130E-01 5.8918847185207712E-01
-H 1.3448577449144987E+00 8.4696782029101236E-01 6.0013209424945191E-01
- &END COORD
- &VELOCITY
- -1.4959315827168911E-03 3.2063275317365855E-03 -6.6083826730044997E-04
- -2.7374873257794224E-03 3.9892438485154853E-03 -4.7617380868994509E-03
- -1.4144401032807300E-03 -1.4062132180262849E-03 -2.4640452824947036E-03
- &END VELOCITY
- &KIND H
- BASIS_SET DZVP-GTH-PADE
- POTENTIAL GTH-PADE-q1
- &BASIS
- 2
- 1 0 0 4 2
- 0.8374435000900000E+01 -0.2389437320000000E-01 0.0000000000000000E+00
- 0.1805868146000000E+01 -0.1397943259000000E+00 0.0000000000000000E+00
- 0.4852531032000000E+00 -0.2530970874000000E+00 0.0000000000000000E+00
- 0.1658235797000000E+00 -0.6955307423000000E+00 0.1000000000000000E+01
- 2 1 1 1 1
- 0.7000000000000000E+00 0.1000000000000000E+01
- # Basis set name: DZVP-GTH-PADE for symbol: H
- # Basis set read from the basis set filename: ../../data/BASIS_SET
- &END BASIS
- &POTENTIAL
- 1
- 0.2000000000000000E+00 2 -0.4180236800000000E+01 0.7250748200000000E+00
- 0
- # Potential name: GTH-PADE-Q1 for symbol: H
- # Potential read from the potential filename: ../../data/POTENTIAL
- &END POTENTIAL
- &END KIND
- &KIND O
- BASIS_SET DZVP-GTH-PADE
- POTENTIAL GTH-PADE-q6
- &BASIS
- 2
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- 0.2457945246100000E+01 -0.3931938740000000E-01 0.0000000000000000E+00 -0.3011430914000000E+00 0.0000000000000000E+00
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- 3 2 2 1 1
- 0.8000000000000000E+00 0.1000000000000000E+01
- # Basis set name: DZVP-GTH-PADE for symbol: O
- # Basis set read from the basis set filename: ../../data/BASIS_SET
- &END BASIS
- &POTENTIAL
- 2 4
- 0.2476208600000000E+00 2 -0.1658031797000000E+02 0.2395700920000000E+01
- 2
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- # Potential read from the potential filename: ../../data/POTENTIAL
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- &END KIND
- &TOPOLOGY
- NUMBER_OF_ATOMS 3
- MULTIPLE_UNIT_CELL 1 1 1
- &END TOPOLOGY
- &END SUBSYS
- &PRINT
- &FORCES SILENT
- &EACH
- MD 1
- &END EACH
- &END FORCES
- &END PRINT
- &END FORCE_EVAL
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-1.restart.bak-1 b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-1.restart.bak-1
deleted file mode 100644
index 3d8612263a6a35f30eb488f701cb09d1732c8c4c..0000000000000000000000000000000000000000
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-1.restart.bak-1
+++ /dev/null
@@ -1,169 +0,0 @@
- # Version information for this restart file
- # current date 2015-11-06 11:59:28.412
- # current working dir /home/lauri/Dropbox/NoMaD Personal/gitlab/parser-cp2k/cp2kparser/tests/cp2k_2.6.2/forces/outputfile
- # Program compiled at ke 4.11.2015 08.48.42 +0200
- # Program compiled on lauri-Lenovo-Z50-70
- # Program compiled for Linux-x86-64-gfortran_basic
- # Source code revision number svn:15893
- &GLOBAL
- PRINT_LEVEL LOW
- PROJECT_NAME H2O-2
- RUN_TYPE MD
- &END GLOBAL
- &MOTION
- &MD
- ENSEMBLE NVT
- STEPS 200
- TIMESTEP 9.9999999999999992E-02
- STEP_START_VAL 180
- TIME_START_VAL 1.8000000000000046E+01
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- &THERMOSTAT
- &NOSE
- LENGTH 3
- YOSHIDA 3
- TIMECON 9.9999999999999986E+01
- MTS 2
- &COORD
- 2.8003117193383851E+00 3.7952428229490924E+00 1.3407089287173305E+01
- &END COORD
- &VELOCITY
- 3.3188239218303653E-03 2.5242766912933188E-03 2.8145260912712123E-02
- &END VELOCITY
- &MASS
- 9.7423795395424168E+04 1.6237299232570693E+04 1.6237299232570693E+04
- &END MASS
- &FORCE
- 3.5126816434418122E-06 6.6029043330830827E-05 6.3134628003566410E-06
- &END FORCE
- &END NOSE
- &END THERMOSTAT
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- ITIMES_START 1
- AVECPU 3.6998795811666935E-01
- AVEHUGONIOT 0.0000000000000000E+00
- AVETEMP_BARO 0.0000000000000000E+00
- AVEPOT -1.9403116121964739E+01
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- AVEVOL 1.4576402699474420E+03
- AVECELL_A 1.1338356797313907E+01
- AVECELL_B 1.1338356797313907E+01
- AVECELL_C 1.1338356797313907E+01
- AVEALPHA 9.0000000000000000E+01
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- AVEGAMMA 9.0000000000000000E+01
- AVE_ECONS 1.1699174628655817E+04
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- AVE_PXX 0.0000000000000000E+00
- &END RESTART_AVERAGES
- &END AVERAGES
- &END MD
- &END MOTION
- &FORCE_EVAL
- METHOD QS
- &DFT
- BASIS_SET_FILE_NAME ../../data/BASIS_SET
- POTENTIAL_FILE_NAME ../../data/POTENTIAL
- &SCF
- EPS_SCF 1.0000000000000000E-04
- SCF_GUESS ATOMIC
- &END SCF
- &QS
- EPS_DEFAULT 9.9999999999999995E-07
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- &MGRID
- CUTOFF 5.0000000000000000E+01
- &END MGRID
- &XC
- DENSITY_CUTOFF 1.0000000000000000E-10
- GRADIENT_CUTOFF 1.0000000000000000E-10
- TAU_CUTOFF 1.0000000000000000E-10
- &XC_FUNCTIONAL NO_SHORTCUT
- &PADE T
- &END PADE
- &END XC_FUNCTIONAL
- &END XC
- &END DFT
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- A 6.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
- B 0.0000000000000000E+00 6.0000000000000000E+00 0.0000000000000000E+00
- C 0.0000000000000000E+00 0.0000000000000000E+00 6.0000000000000000E+00
- MULTIPLE_UNIT_CELL 1 1 1
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-O -9.7091337850836804E-02 9.7005422775787317E-02 -1.2076539367819802E-01
-H 1.1767017876801425E-01 -8.4203992552977436E-01 6.2405638258624929E-01
-H 1.3154205571449709E+00 8.3871999435879130E-01 6.0921799934476939E-01
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- 3.1396038557650991E-04 1.5691197000880536E-03 -1.9659777045532281E-03
- 3.4967240657739498E-03 -4.9831779460585953E-03 2.9126801715286046E-03
- 5.7929186407445279E-03 2.2169899106461908E-03 1.8284983769208799E-03
- &END VELOCITY
- &KIND H
- BASIS_SET DZVP-GTH-PADE
- POTENTIAL GTH-PADE-q1
- &BASIS
- 2
- 1 0 0 4 2
- 0.8374435000900000E+01 -0.2389437320000000E-01 0.0000000000000000E+00
- 0.1805868146000000E+01 -0.1397943259000000E+00 0.0000000000000000E+00
- 0.4852531032000000E+00 -0.2530970874000000E+00 0.0000000000000000E+00
- 0.1658235797000000E+00 -0.6955307423000000E+00 0.1000000000000000E+01
- 2 1 1 1 1
- 0.7000000000000000E+00 0.1000000000000000E+01
- # Basis set name: DZVP-GTH-PADE for symbol: H
- # Basis set read from the basis set filename: ../../data/BASIS_SET
- &END BASIS
- &POTENTIAL
- 1
- 0.2000000000000000E+00 2 -0.4180236800000000E+01 0.7250748200000000E+00
- 0
- # Potential name: GTH-PADE-Q1 for symbol: H
- # Potential read from the potential filename: ../../data/POTENTIAL
- &END POTENTIAL
- &END KIND
- &KIND O
- BASIS_SET DZVP-GTH-PADE
- POTENTIAL GTH-PADE-q6
- &BASIS
- 2
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- 3 2 2 1 1
- 0.8000000000000000E+00 0.1000000000000000E+01
- # Basis set name: DZVP-GTH-PADE for symbol: O
- # Basis set read from the basis set filename: ../../data/BASIS_SET
- &END BASIS
- &POTENTIAL
- 2 4
- 0.2476208600000000E+00 2 -0.1658031797000000E+02 0.2395700920000000E+01
- 2
- 0.2217861400000000E+00 1 0.1826691718000000E+02
- 0.2568289000000000E+00 0
- # Potential name: GTH-PADE-Q6 for symbol: O
- # Potential read from the potential filename: ../../data/POTENTIAL
- &END POTENTIAL
- &END KIND
- &TOPOLOGY
- NUMBER_OF_ATOMS 3
- MULTIPLE_UNIT_CELL 1 1 1
- &END TOPOLOGY
- &END SUBSYS
- &PRINT
- &FORCES SILENT
- &EACH
- MD 1
- &END EACH
- &END FORCES
- &END PRINT
- &END FORCE_EVAL
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-1.restart.bak-2 b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-1.restart.bak-2
deleted file mode 100644
index 7761ac26675a0b346d1eb7fe98e32f239469e3a3..0000000000000000000000000000000000000000
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-1.restart.bak-2
+++ /dev/null
@@ -1,169 +0,0 @@
- # Version information for this restart file
- # current date 2015-11-06 11:59:19.130
- # current working dir /home/lauri/Dropbox/NoMaD Personal/gitlab/parser-cp2k/cp2kparser/tests/cp2k_2.6.2/forces/outputfile
- # Program compiled at ke 4.11.2015 08.48.42 +0200
- # Program compiled on lauri-Lenovo-Z50-70
- # Program compiled for Linux-x86-64-gfortran_basic
- # Source code revision number svn:15893
- &GLOBAL
- PRINT_LEVEL LOW
- PROJECT_NAME H2O-2
- RUN_TYPE MD
- &END GLOBAL
- &MOTION
- &MD
- ENSEMBLE NVT
- STEPS 200
- TIMESTEP 9.9999999999999992E-02
- STEP_START_VAL 160
- TIME_START_VAL 1.6000000000000025E+01
- ECONS_START_VAL -1.3675536878136368E+01
- TEMPERATURE 3.0000000000000000E+02
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- YOSHIDA 3
- TIMECON 9.9999999999999986E+01
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- &MASS
- 9.7423795395424168E+04 1.6237299232570693E+04 1.6237299232570693E+04
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- &FORCE
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- ITIMES_START 1
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- AVETEMP_BARO 0.0000000000000000E+00
- AVEPOT -1.9234114707468308E+01
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- AVETEMP 1.4381980712514956E+05
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- AVEVOL 1.4576402699474420E+03
- AVECELL_A 1.1338356797313903E+01
- AVECELL_B 1.1338356797313903E+01
- AVECELL_C 1.1338356797313903E+01
- AVEALPHA 9.0000000000000000E+01
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- AVEGAMMA 9.0000000000000000E+01
- AVE_ECONS 1.0555037153660438E+04
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- &END RESTART_AVERAGES
- &END AVERAGES
- &END MD
- &END MOTION
- &FORCE_EVAL
- METHOD QS
- &DFT
- BASIS_SET_FILE_NAME ../../data/BASIS_SET
- POTENTIAL_FILE_NAME ../../data/POTENTIAL
- &SCF
- EPS_SCF 1.0000000000000000E-04
- SCF_GUESS ATOMIC
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- DENSITY_CUTOFF 1.0000000000000000E-10
- GRADIENT_CUTOFF 1.0000000000000000E-10
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- &XC_FUNCTIONAL NO_SHORTCUT
- &PADE T
- &END PADE
- &END XC_FUNCTIONAL
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- MULTIPLE_UNIT_CELL 1 1 1
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-O -9.7612344651025723E-02 9.2816951209096180E-02 -1.1024886752833993E-01
-H 1.1916676154701322E-01 -8.2232869978736989E-01 5.7081744270937718E-01
-H 1.2853773243894899E+00 8.3216143789637831E-01 5.8568602480618215E-01
- &END COORD
- &VELOCITY
- 2.5722144828025980E-03 -1.3252003645201100E-03 -5.3075241244088462E-04
- -4.5312717506563053E-03 4.9038870803642283E-03 -1.0834525356060187E-04
- -2.5965872214380671E-03 -2.3008725727539153E-03 -2.7154167059521622E-04
- &END VELOCITY
- &KIND H
- BASIS_SET DZVP-GTH-PADE
- POTENTIAL GTH-PADE-q1
- &BASIS
- 2
- 1 0 0 4 2
- 0.8374435000900000E+01 -0.2389437320000000E-01 0.0000000000000000E+00
- 0.1805868146000000E+01 -0.1397943259000000E+00 0.0000000000000000E+00
- 0.4852531032000000E+00 -0.2530970874000000E+00 0.0000000000000000E+00
- 0.1658235797000000E+00 -0.6955307423000000E+00 0.1000000000000000E+01
- 2 1 1 1 1
- 0.7000000000000000E+00 0.1000000000000000E+01
- # Basis set name: DZVP-GTH-PADE for symbol: H
- # Basis set read from the basis set filename: ../../data/BASIS_SET
- &END BASIS
- &POTENTIAL
- 1
- 0.2000000000000000E+00 2 -0.4180236800000000E+01 0.7250748200000000E+00
- 0
- # Potential name: GTH-PADE-Q1 for symbol: H
- # Potential read from the potential filename: ../../data/POTENTIAL
- &END POTENTIAL
- &END KIND
- &KIND O
- BASIS_SET DZVP-GTH-PADE
- POTENTIAL GTH-PADE-q6
- &BASIS
- 2
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- 3 2 2 1 1
- 0.8000000000000000E+00 0.1000000000000000E+01
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- # Basis set read from the basis set filename: ../../data/BASIS_SET
- &END BASIS
- &POTENTIAL
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- 0.2476208600000000E+00 2 -0.1658031797000000E+02 0.2395700920000000E+01
- 2
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- # Potential read from the potential filename: ../../data/POTENTIAL
- &END POTENTIAL
- &END KIND
- &TOPOLOGY
- NUMBER_OF_ATOMS 3
- MULTIPLE_UNIT_CELL 1 1 1
- &END TOPOLOGY
- &END SUBSYS
- &PRINT
- &FORCES SILENT
- &EACH
- MD 1
- &END EACH
- &END FORCES
- &END PRINT
- &END FORCE_EVAL
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-1.restart.bak-3 b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-1.restart.bak-3
deleted file mode 100644
index 94ad658837005141c9bbc71dae3a0922f2c1fafe..0000000000000000000000000000000000000000
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-1.restart.bak-3
+++ /dev/null
@@ -1,169 +0,0 @@
- # Version information for this restart file
- # current date 2015-11-06 11:59:09.890
- # current working dir /home/lauri/Dropbox/NoMaD Personal/gitlab/parser-cp2k/cp2kparser/tests/cp2k_2.6.2/forces/outputfile
- # Program compiled at ke 4.11.2015 08.48.42 +0200
- # Program compiled on lauri-Lenovo-Z50-70
- # Program compiled for Linux-x86-64-gfortran_basic
- # Source code revision number svn:15893
- &GLOBAL
- PRINT_LEVEL LOW
- PROJECT_NAME H2O-2
- RUN_TYPE MD
- &END GLOBAL
- &MOTION
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- STEPS 200
- TIMESTEP 9.9999999999999992E-02
- STEP_START_VAL 140
- TIME_START_VAL 1.4000000000000000E+01
- ECONS_START_VAL -1.3675536878136368E+01
- TEMPERATURE 3.0000000000000000E+02
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- LENGTH 3
- YOSHIDA 3
- TIMECON 9.9999999999999986E+01
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- &MASS
- 9.7423795395424168E+04 1.6237299232570693E+04 1.6237299232570693E+04
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- &FORCE
- 1.4056939718394996E-05 8.8287102943692338E-05 1.2245748689443962E-05
- &END FORCE
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- AVEVOL 1.4576402699474411E+03
- AVECELL_A 1.1338356797313891E+01
- AVECELL_B 1.1338356797313891E+01
- AVECELL_C 1.1338356797313891E+01
- AVEALPHA 8.9999999999999943E+01
- AVEBETA 8.9999999999999943E+01
- AVEGAMMA 8.9999999999999943E+01
- AVE_ECONS 8.9773724979400649E+03
- AVE_PRESS 0.0000000000000000E+00
- AVE_PXX 0.0000000000000000E+00
- &END RESTART_AVERAGES
- &END AVERAGES
- &END MD
- &END MOTION
- &FORCE_EVAL
- METHOD QS
- &DFT
- BASIS_SET_FILE_NAME ../../data/BASIS_SET
- POTENTIAL_FILE_NAME ../../data/POTENTIAL
- &SCF
- EPS_SCF 1.0000000000000000E-04
- SCF_GUESS ATOMIC
- &END SCF
- &QS
- EPS_DEFAULT 9.9999999999999995E-07
- &END QS
- &MGRID
- CUTOFF 5.0000000000000000E+01
- &END MGRID
- &XC
- DENSITY_CUTOFF 1.0000000000000000E-10
- GRADIENT_CUTOFF 1.0000000000000000E-10
- TAU_CUTOFF 1.0000000000000000E-10
- &XC_FUNCTIONAL NO_SHORTCUT
- &PADE T
- &END PADE
- &END XC_FUNCTIONAL
- &END XC
- &END DFT
- &SUBSYS
- &CELL
- A 6.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
- B 0.0000000000000000E+00 6.0000000000000000E+00 0.0000000000000000E+00
- C 0.0000000000000000E+00 0.0000000000000000E+00 6.0000000000000000E+00
- MULTIPLE_UNIT_CELL 1 1 1
- &END CELL
- &COORD
-O -1.0388487071465034E-01 1.0193497267429817E-01 -1.1906820996414010E-01
-H 1.3010333051854139E-01 -8.7240458866944293E-01 6.2810782410730348E-01
-H 1.3438067975865178E+00 8.5710417230290092E-01 6.1410944045389337E-01
- &END COORD
- &VELOCITY
- 4.5223280422764939E-03 -4.2675191619131279E-03 1.8275113726662657E-03
- 5.3208517769841590E-03 -2.5564706838298867E-03 -2.3214355828907319E-03
- -6.2473400146551838E-03 8.8513146617766694E-04 -1.2948046136050562E-03
- &END VELOCITY
- &KIND H
- BASIS_SET DZVP-GTH-PADE
- POTENTIAL GTH-PADE-q1
- &BASIS
- 2
- 1 0 0 4 2
- 0.8374435000900000E+01 -0.2389437320000000E-01 0.0000000000000000E+00
- 0.1805868146000000E+01 -0.1397943259000000E+00 0.0000000000000000E+00
- 0.4852531032000000E+00 -0.2530970874000000E+00 0.0000000000000000E+00
- 0.1658235797000000E+00 -0.6955307423000000E+00 0.1000000000000000E+01
- 2 1 1 1 1
- 0.7000000000000000E+00 0.1000000000000000E+01
- # Basis set name: DZVP-GTH-PADE for symbol: H
- # Basis set read from the basis set filename: ../../data/BASIS_SET
- &END BASIS
- &POTENTIAL
- 1
- 0.2000000000000000E+00 2 -0.4180236800000000E+01 0.7250748200000000E+00
- 0
- # Potential name: GTH-PADE-Q1 for symbol: H
- # Potential read from the potential filename: ../../data/POTENTIAL
- &END POTENTIAL
- &END KIND
- &KIND O
- BASIS_SET DZVP-GTH-PADE
- POTENTIAL GTH-PADE-q6
- &BASIS
- 2
- 2 0 1 4 2 2
- 0.8304404230499999E+01 0.1510163077000000E+00 0.0000000000000000E+00 -0.9956780470000000E-01 0.0000000000000000E+00
- 0.2457945246100000E+01 -0.3931938740000000E-01 0.0000000000000000E+00 -0.3011430914000000E+00 0.0000000000000000E+00
- 0.7597363524000000E+00 -0.6971729792000000E+00 0.0000000000000000E+00 -0.4750852730000000E+00 0.0000000000000000E+00
- 0.2136387585000000E+00 -0.3841125601000000E+00 0.1000000000000000E+01 -0.3798775565000000E+00 0.1000000000000000E+01
- 3 2 2 1 1
- 0.8000000000000000E+00 0.1000000000000000E+01
- # Basis set name: DZVP-GTH-PADE for symbol: O
- # Basis set read from the basis set filename: ../../data/BASIS_SET
- &END BASIS
- &POTENTIAL
- 2 4
- 0.2476208600000000E+00 2 -0.1658031797000000E+02 0.2395700920000000E+01
- 2
- 0.2217861400000000E+00 1 0.1826691718000000E+02
- 0.2568289000000000E+00 0
- # Potential name: GTH-PADE-Q6 for symbol: O
- # Potential read from the potential filename: ../../data/POTENTIAL
- &END POTENTIAL
- &END KIND
- &TOPOLOGY
- NUMBER_OF_ATOMS 3
- MULTIPLE_UNIT_CELL 1 1 1
- &END TOPOLOGY
- &END SUBSYS
- &PRINT
- &FORCES SILENT
- &EACH
- MD 1
- &END EACH
- &END FORCES
- &END PRINT
- &END FORCE_EVAL
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-RESTART.wfn b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-RESTART.wfn
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diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-RESTART.wfn.bak-3 b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-RESTART.wfn.bak-3
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diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-pos-1.xyz b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-pos-1.xyz
deleted file mode 100644
index ed10ff7820a46f1638a5f2a07787a12b659c7b35..0000000000000000000000000000000000000000
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2-pos-1.xyz
+++ /dev/null
@@ -1,1005 +0,0 @@
- 3
- i = 0, time = 0.000, E = -13.6788620342
- O 0.0000000000 0.0000000000 -0.0655870000
- H 0.0000000000 -0.7571360000 0.5205450000
- H 0.0000000000 0.7571360000 0.5205450000
- 3
- i = 1, time = 0.100, E = -14.0541232427
- O -0.0001107806 0.0001520542 -0.0698724583
- H -0.0008645949 -0.7646393108 0.5265531601
- H 0.0026230613 0.7622257047 0.5290384048
- 3
- i = 2, time = 0.200, E = -15.1799476900
- O -0.0002389193 0.0003254547 -0.0826340514
- H -0.0020586838 -0.7869998405 0.5475629208
- H 0.0062459637 0.7815910144 0.5530129562
- 3
- i = 3, time = 0.300, E = -16.4534919415
- O -0.0004013421 0.0005410660 -0.1029100046
- H -0.0038822406 -0.8234921803 0.5823407872
- H 0.0117772656 0.8149050566 0.5905563810
- 3
- i = 4, time = 0.400, E = -16.5577246188
- O -0.0006161139 0.0008200917 -0.1271749169
- H -0.0065656067 -0.8649681187 0.6219250415
- H 0.0199283953 0.8553576745 0.6305288713
- 3
- i = 5, time = 0.500, E = -15.3281258770
- O -0.0008983112 0.0011927524 -0.1495724190
- H -0.0108094213 -0.8987100600 0.6539698259
- H 0.0325468284 0.8906993710 0.6612196663
- 3
- i = 6, time = 0.600, E = -14.2588548876
- O -0.0012933728 0.0017159714 -0.1654138719
- H -0.0186355731 -0.9171519976 0.6700088718
- H 0.0547496756 0.9113586549 0.6771163209
- 3
- i = 7, time = 0.700, E = -14.1037886050
- O -0.0018854964 0.0024802559 -0.1727680720
- H -0.0336586806 -0.9206566016 0.6690520708
- H 0.0921731146 0.9176592295 0.6794041138
- 3
- i = 8, time = 0.800, E = -14.6089616229
- O -0.0027698127 0.0036117474 -0.1712823716
- H -0.0605003331 -0.9107482962 0.6516679059
- H 0.1399524334 0.9127712273 0.6704986958
- 3
- i = 9, time = 0.900, E = -15.5263863261
- O -0.0040957216 0.0052597673 -0.1610368080
- H -0.1003591615 -0.8889343765 0.6205483510
- H 0.1802516576 0.8970281895 0.6500784285
- 3
- i = 10, time = 1.000, E = -16.5433690020
- O -0.0060384017 0.0075932990 -0.1427820522
- H -0.1448535673 -0.8587972238 0.5839719841
- H 0.2083631186 0.8691485325 0.6170528857
- 3
- i = 11, time = 1.100, E = -16.7760951175
- O -0.0088203805 0.0108335547 -0.1193573403
- H -0.1838051204 -0.8247718956 0.5505874619
- H 0.2299341731 0.8333978018 0.5785047520
- 3
- i = 12, time = 1.200, E = -15.9216526057
- O -0.0127002910 0.0153001467 -0.0962064257
- H -0.2128219851 -0.7954325281 0.5268295342
- H 0.2491775091 0.7998072049 0.5459078585
- 3
- i = 13, time = 1.300, E = -15.0149149163
- O -0.0182229062 0.0215713041 -0.0785092180
- H -0.2335150147 -0.7802258934 0.5153447673
- H 0.2709107468 0.7788299418 0.5263633459
- 3
- i = 14, time = 1.400, E = -14.9978861556
- O -0.0262958270 0.0305734466 -0.0685372625
- H -0.2516596600 -0.7817742458 0.5156556659
- H 0.3022792409 0.7731249952 0.5201245183
- 3
- i = 15, time = 1.500, E = -16.0368033817
- O -0.0381069887 0.0434962518 -0.0664132735
- H -0.2738726347 -0.7997181456 0.5275965098
- H 0.3475239037 0.7806412277 0.5248169085
- 3
- i = 16, time = 1.600, E = -17.7526051234
- O -0.0548306909 0.0614788753 -0.0714283222
- H -0.3052378742 -0.8300816208 0.5511689537
- H 0.3965884365 0.7986399363 0.5384910802
- 3
- i = 17, time = 1.700, E = -19.7169241713
- O -0.0770116781 0.0848623959 -0.0823827506
- H -0.3456743789 -0.8625573408 0.5835241221
- H 0.4360489164 0.8257462809 0.5616011161
- 3
- i = 18, time = 1.800, E = -20.9658487534
- O -0.1037586491 0.1121745073 -0.0976318750
- H -0.3886951244 -0.8895926223 0.6186986509
- H 0.4668123675 0.8563961311 0.5931708543
- 3
- i = 19, time = 1.900, E = -20.6266245867
- O -0.1323158671 0.1401086595 -0.1153135740
- H -0.4244905151 -0.9074348970 0.6484476115
- H 0.4942295940 0.8813978216 0.6260968125
- 3
- i = 20, time = 2.000, E = -19.1968305116
- O -0.1587886740 0.1652912789 -0.1332901762
- H -0.4475143115 -0.9128391176 0.6648168953
- H 0.5245124212 0.8947301482 0.6497986181
- 3
- i = 21, time = 2.100, E = -17.7478495231
- O -0.1803070352 0.1858237459 -0.1488412245
- H -0.4597067338 -0.9040741532 0.6655577630
- H 0.5646811533 0.8948817905 0.6600795721
- 3
- i = 22, time = 2.200, E = -16.6730597717
- O -0.1960521368 0.2013174482 -0.1592058523
- H -0.4648735088 -0.8801765504 0.6510688229
- H 0.6136170068 0.8838209706 0.6590184890
- 3
- i = 23, time = 2.300, E = -16.1744870764
- O -0.2064049340 0.2122092420 -0.1627405182
- H -0.4656102113 -0.8437868020 0.6230209777
- H 0.6572752351 0.8634475103 0.6480156290
- 3
- i = 24, time = 2.400, E = -16.1299270229
- O -0.2122868865 0.2194479776 -0.1587007561
- H -0.4631070060 -0.8065916621 0.5881767348
- H 0.6898668288 0.8365517622 0.6267536531
- 3
- i = 25, time = 2.500, E = -16.2647383569
- O -0.2147043676 0.2240507756 -0.1471948428
- H -0.4567546598 -0.7790194817 0.5573885083
- H 0.7158190483 0.8109895668 0.5982805636
- 3
- i = 26, time = 2.600, E = -16.4831228895
- O -0.2141589021 0.2267187463 -0.1299459258
- H -0.4439332139 -0.7649219533 0.5396217589
- H 0.7403667513 0.7937313992 0.5705170948
- 3
- i = 27, time = 2.700, E = -16.6354870515
- O -0.2107820206 0.2278550590 -0.1106293045
- H -0.4205102958 -0.7636768876 0.5365209262
- H 0.7694498498 0.7880436782 0.5521931671
- 3
- i = 28, time = 2.800, E = -16.7747797083
- O -0.2042621245 0.2275892640 -0.0938181933
- H -0.3839629457 -0.7737013147 0.5462819788
- H 0.8084968604 0.7940319522 0.5456108293
- 3
- i = 29, time = 2.900, E = -16.9091772467
- O -0.1938274485 0.2258360297 -0.0827724449
- H -0.3408813306 -0.7930904289 0.5657893737
- H 0.8546088311 0.8092083754 0.5485531157
- 3
- i = 30, time = 3.000, E = -17.2908685969
- O -0.1784146187 0.2223633970 -0.0786221445
- H -0.3031129555 -0.8200743497 0.5917123252
- H 0.8956830813 0.8307062169 0.5595625571
- 3
- i = 31, time = 3.100, E = -18.0852370237
- O -0.1571986855 0.2168806495 -0.0809889743
- H -0.2738836131 -0.8509876991 0.6188508338
- H 0.9265516167 0.8541806306 0.5785497299
- 3
- i = 32, time = 3.200, E = -18.8026858167
- O -0.1309407468 0.2091325727 -0.0887303846
- H -0.2513772450 -0.8778966958 0.6400324303
- H 0.9499243744 0.8728816922 0.6029192024
- 3
- i = 33, time = 3.300, E = -18.9598770444
- O -0.1033598345 0.1988259894 -0.1005512661
- H -0.2321214724 -0.8932532120 0.6495127145
- H 0.9702509462 0.8821878269 0.6255850393
- 3
- i = 34, time = 3.400, E = -18.9143764417
- O -0.0790840241 0.1854541470 -0.1150728066
- H -0.2109133249 -0.8946143707 0.6450935762
- H 0.9924849539 0.8799752251 0.6390801685
- 3
- i = 35, time = 3.500, E = -19.0869325173
- O -0.0599157003 0.1682586022 -0.1301730363
- H -0.1824562615 -0.8831253951 0.6279658343
- H 1.0217673794 0.8664863251 0.6409564732
- 3
- i = 36, time = 3.600, E = -19.5366767394
- O -0.0455271867 0.1468192980 -0.1430738713
- H -0.1449567649 -0.8623996527 0.6033638829
- H 1.0593248752 0.8464123340 0.6340535238
- 3
- i = 37, time = 3.700, E = -19.5023920682
- O -0.0352040102 0.1219845028 -0.1520696387
- H -0.1029531571 -0.8368608918 0.5780771744
- H 1.1002384808 0.8250649267 0.6209733604
- 3
- i = 38, time = 3.800, E = -18.7065133571
- O -0.0281690240 0.0972410885 -0.1565123484
- H -0.0655161689 -0.8119445048 0.5575919533
- H 1.1362489442 0.8069626807 0.6038643181
- 3
- i = 39, time = 3.900, E = -17.7120931566
- O -0.0239642750 0.0766823159 -0.1558919307
- H -0.0386272250 -0.7944325422 0.5466430076
- H 1.1632486929 0.7960209854 0.5858644434
- 3
- i = 40, time = 4.000, E = -17.2356549537
- O -0.0223430784 0.0621227812 -0.1497672336
- H -0.0218530510 -0.7893102753 0.5482602732
- H 1.1822409385 0.7949071925 0.5723758623
- 3
- i = 41, time = 4.100, E = -17.3796604840
- O -0.0231607423 0.0534529865 -0.1384425411
- H -0.0115411017 -0.7975347705 0.5629379683
- H 1.1964814922 0.8046630388 0.5675339518
- 3
- i = 42, time = 4.200, E = -17.7384075776
- O -0.0264053626 0.0500271358 -0.1236294208
- H -0.0043428686 -0.8171257290 0.5878814664
- H 1.2094898562 0.8239233588 0.5720367199
- 3
- i = 43, time = 4.300, E = -17.8731714588
- O -0.0322775768 0.0514024596 -0.1083854381
- H 0.0018621130 -0.8429805714 0.6156818554
- H 1.2242328168 0.8474995104 0.5839988755
- 3
- i = 44, time = 4.400, E = -17.8851390543
- O -0.0412494255 0.0575332595 -0.0959244468
- H 0.0084533307 -0.8673896063 0.6378048830
- H 1.2433375311 0.8681543809 0.6000134255
- 3
- i = 45, time = 4.500, E = -18.2696581824
- O -0.0540062681 0.0686205978 -0.0882439945
- H 0.0171035052 -0.8825662396 0.6485327208
- H 1.2695086544 0.8811558375 0.6154546215
- 3
- i = 46, time = 4.600, E = -19.2559300668
- O -0.0711497798 0.0846735966 -0.0857760512
- H 0.0303548231 -0.8846563097 0.6456931753
- H 1.3037897376 0.8853423007 0.6262189139
- 3
- i = 47, time = 4.700, E = -19.8389148938
- O -0.0926116751 0.1048054860 -0.0878883586
- H 0.0510505693 -0.8740366920 0.6302845403
- H 1.3411175509 0.8812653245 0.6306170016
- 3
- i = 48, time = 4.800, E = -20.4335033811
- O -0.1170318258 0.1266855332 -0.0937593669
- H 0.0800660682 -0.8550086315 0.6075075925
- H 1.3732447500 0.8704470321 0.6291223698
- 3
- i = 49, time = 4.900, E = -20.2397546728
- O -0.1414070179 0.1473493205 -0.1024440333
- H 0.1153454101 -0.8321590017 0.5828130321
- H 1.3939577608 0.8512673283 0.6192734192
- 3
- i = 50, time = 5.000, E = -19.5129691970
- O -0.1626397821 0.1645547908 -0.1131950495
- H 0.1505953798 -0.8106996629 0.5615297853
- H 1.4048758826 0.8286648035 0.6034382194
- 3
- i = 51, time = 5.100, E = -18.6062092567
- O -0.1790291933 0.1771540307 -0.1247457187
- H 0.1781010615 -0.7957431129 0.5479810575
- H 1.4078484171 0.8099753745 0.5864540188
- 3
- i = 52, time = 5.200, E = -17.8783863209
- O -0.1903134225 0.1848229769 -0.1351443034
- H 0.1938750077 -0.7915976278 0.5455111639
- H 1.4031442465 0.8004130128 0.5740550331
- 3
- i = 53, time = 5.300, E = -17.5986853846
- O -0.1968400278 0.1875602327 -0.1423851314
- H 0.1984596736 -0.7997575920 0.5553015280
- H 1.3896297642 0.8018344519 0.5700129740
- 3
- i = 54, time = 5.400, E = -17.8253061059
- O -0.1990047398 0.1853455099 -0.1451598626
- H 0.1935171147 -0.8185614238 0.5759747175
- H 1.3659616666 0.8132347307 0.5745608183
- 3
- i = 55, time = 5.500, E = -18.3693690010
- O -0.1970560021 0.1780539244 -0.1431251235
- H 0.1801878671 -0.8427580445 0.6024333913
- H 1.3334186815 0.8309762717 0.5851653313
- 3
- i = 56, time = 5.600, E = -19.0349147218
- O -0.1910799261 0.1655957486 -0.1368482023
- H 0.1586845437 -0.8654473949 0.6273254543
- H 1.2979997585 0.8503085125 0.5985647208
- 3
- i = 57, time = 5.700, E = -19.6720272573
- O -0.1810812812 0.1483085156 -0.1276496111
- H 0.1295583808 -0.8813182333 0.6450304227
- H 1.2673480973 0.8668331287 0.6117820964
- 3
- i = 58, time = 5.800, E = -19.9877848829
- O -0.1670702192 0.1275869166 -0.1172748291
- H 0.0980381880 -0.8879593019 0.6533216964
- H 1.2458783826 0.8762412695 0.6212171401
- 3
- i = 59, time = 5.900, E = -20.0115836540
- O -0.1492040235 0.1061288810 -0.1073918727
- H 0.0730526405 -0.8840977276 0.6511226616
- H 1.2340398632 0.8753929983 0.6233773544
- 3
- i = 60, time = 6.000, E = -20.0692856752
- O -0.1283040273 0.0867720174 -0.0992870998
- H 0.0587526478 -0.8692866153 0.6377781498
- H 1.2303762668 0.8638481343 0.6172826661
- 3
- i = 61, time = 6.100, E = -19.9079539017
- O -0.1065725686 0.0711855610 -0.0939242356
- H 0.0540013509 -0.8463878096 0.6151757507
- H 1.2336212129 0.8446835820 0.6051890425
- 3
- i = 62, time = 6.200, E = -19.4257432531
- O -0.0871618222 0.0599736831 -0.0920506661
- H 0.0570542924 -0.8217021801 0.5886000849
- H 1.2435826383 0.8241148978 0.5913182717
- 3
- i = 63, time = 6.300, E = -18.8050477420
- O -0.0724293025 0.0533101083 -0.0942227822
- H 0.0681578129 -0.8016987224 0.5650567177
- H 1.2606108870 0.8081218726 0.5798910796
- 3
- i = 64, time = 6.400, E = -18.6324135381
- O -0.0629883946 0.0512168637 -0.1005961593
- H 0.0884634044 -0.7904746269 0.5497141797
- H 1.2859792892 0.7997888781 0.5737005911
- 3
- i = 65, time = 6.500, E = -18.8100376010
- O -0.0586226710 0.0536413652 -0.1104368408
- H 0.1165443260 -0.7889640839 0.5438528340
- H 1.3178884119 0.7993302446 0.5734603845
- 3
- i = 66, time = 6.600, E = -19.0657904070
- O -0.0589848422 0.0605928769 -0.1220258701
- H 0.1453163629 -0.7966606376 0.5469495842
- H 1.3494731953 0.8059606305 0.5785971122
- 3
- i = 67, time = 6.700, E = -19.4398558129
- O -0.0638505612 0.0721630844 -0.1331316657
- H 0.1671324088 -0.8130270174 0.5588624887
- H 1.3741177553 0.8190526228 0.5882357769
- 3
- i = 68, time = 6.800, E = -19.9860799691
- O -0.0730782819 0.0882626140 -0.1418888151
- H 0.1797401448 -0.8355340172 0.5787237845
- H 1.3900016989 0.8367251121 0.6004386043
- 3
- i = 69, time = 6.900, E = -19.8811999260
- O -0.0863631841 0.1079779968 -0.1473594796
- H 0.1838316341 -0.8584119343 0.6030860571
- H 1.3977350786 0.8547982562 0.6120988165
- 3
- i = 70, time = 7.000, E = -19.9043576630
- O -0.1028590016 0.1290028541 -0.1492268009
- H 0.1796114472 -0.8761814646 0.6263964815
- H 1.3990568032 0.8690072721 0.6205607536
- 3
- i = 71, time = 7.100, E = -19.7016995793
- O -0.1212439487 0.1484912197 -0.1478067575
- H 0.1656316829 -0.8842897117 0.6415271171
- H 1.3909053830 0.8739656139 0.6217903795
- 3
- i = 72, time = 7.200, E = -19.4713447449
- O -0.1391238487 0.1644483055 -0.1431517671
- H 0.1415594326 -0.8817865782 0.6461284984
- H 1.3723094561 0.8689906881 0.6156195574
- 3
- i = 73, time = 7.300, E = -19.4721817404
- O -0.1537470894 0.1759278745 -0.1355519760
- H 0.1125297127 -0.8709005879 0.6421458495
- H 1.3467257688 0.8585735347 0.6061923417
- 3
- i = 74, time = 7.400, E = -19.3674854747
- O -0.1638857740 0.1829538363 -0.1256455066
- H 0.0855477335 -0.8531828697 0.6300373348
- H 1.3151056184 0.8437682343 0.5950338555
- 3
- i = 75, time = 7.500, E = -19.2266523919
- O -0.1690031417 0.1856119897 -0.1148692385
- H 0.0655026825 -0.8322566886 0.6114795513
- H 1.2846727537 0.8282328340 0.5848915918
- 3
- i = 76, time = 7.600, E = -19.0847321433
- O -0.1690698400 0.1839421289 -0.1051005309
- H 0.0535017672 -0.8132342258 0.5899402714
- H 1.2614113946 0.8157190683 0.5782491146
- 3
- i = 77, time = 7.700, E = -19.1611014408
- O -0.1642002847 0.1778638313 -0.0979801366
- H 0.0498097340 -0.8006812202 0.5710255735
- H 1.2473482058 0.8096008261 0.5772032826
- 3
- i = 78, time = 7.800, E = -19.5051508504
- O -0.1547182599 0.1672728798 -0.0944079213
- H 0.0551468030 -0.7973375862 0.5598405105
- H 1.2417540845 0.8113109946 0.5822711891
- 3
- i = 79, time = 7.900, E = -20.1460110009
- O -0.1413986011 0.1523322045 -0.0945010579
- H 0.0703408937 -0.8037698557 0.5583015176
- H 1.2432282237 0.8199677533 0.5918988758
- 3
- i = 80, time = 8.000, E = -20.7277160915
- O -0.1256110962 0.1339777805 -0.0978372516
- H 0.0946529122 -0.8182253896 0.5655172747
- H 1.2511622166 0.8332864013 0.6033825630
- 3
- i = 81, time = 8.100, E = -20.8750353684
- O -0.1093845593 0.1141495994 -0.1038170682
- H 0.1239465704 -0.8370478094 0.5791570465
- H 1.2655202162 0.8479042171 0.6138339427
- 3
- i = 82, time = 8.200, E = -20.5270103269
- O -0.0948049000 0.0954183770 -0.1118322943
- H 0.1519034933 -0.8560422695 0.5965575538
- H 1.2863473237 0.8604104879 0.6210243313
- 3
- i = 83, time = 8.300, E = -19.9355941959
- O -0.0833012180 0.0799772905 -0.1209931329
- H 0.1735970820 -0.8712527565 0.6143157636
- H 1.3122773124 0.8686432725 0.6238858400
- 3
- i = 84, time = 8.400, E = -19.3267526473
- O -0.0757026167 0.0689451404 -0.1299249121
- H 0.1866635798 -0.8793419615 0.6279042391
- H 1.3391354693 0.8717554521 0.6222600534
- 3
- i = 85, time = 8.500, E = -18.9175369158
- O -0.0723996742 0.0626572851 -0.1370729982
- H 0.1905263077 -0.8782903361 0.6336148128
- H 1.3616881865 0.8693175260 0.6163188396
- 3
- i = 86, time = 8.600, E = -18.8760189238
- O -0.0735461441 0.0611353591 -0.1412159941
- H 0.1853442874 -0.8679728429 0.6303053789
- H 1.3770460077 0.8613203242 0.6068772206
- 3
- i = 87, time = 8.700, E = -19.1979679208
- O -0.0791410232 0.0643213703 -0.1417969454
- H 0.1715462331 -0.8507070359 0.6193590138
- H 1.3848414226 0.8488930913 0.5958739084
- 3
- i = 88, time = 8.800, E = -19.7344245539
- O -0.0889333603 0.0720951009 -0.1389542049
- H 0.1501851716 -0.8310144535 0.6039420114
- H 1.3854553775 0.8345802295 0.5858600122
- 3
- i = 89, time = 8.900, E = -20.2902618104
- O -0.1021853729 0.0841419278 -0.1333686899
- H 0.1237597561 -0.8134314603 0.5878824324
- H 1.3789398581 0.8217153271 0.5790606655
- 3
- i = 90, time = 9.000, E = -20.6972982002
- O -0.1174449857 0.0997391427 -0.1260259604
- H 0.0971012656 -0.8009954973 0.5746918578
- H 1.3650171774 0.8130589375 0.5768082253
- 3
- i = 91, time = 9.100, E = -20.8301786294
- O -0.1326983182 0.1175216879 -0.1179846661
- H 0.0761247049 -0.7958546687 0.5672722773
- H 1.3440622509 0.8098105834 0.5792743153
- 3
- i = 92, time = 9.200, E = -20.6204604011
- O -0.1461587818 0.1353689693 -0.1103255782
- H 0.0643886689 -0.7994334574 0.5675722995
- H 1.3187156553 0.8117855461 0.5855527068
- 3
- i = 93, time = 9.300, E = -20.1837456212
- O -0.1565496972 0.1509461230 -0.1041141844
- H 0.0623566842 -0.8116688561 0.5756399611
- H 1.2938475817 0.8183217659 0.5942743870
- 3
- i = 94, time = 9.400, E = -19.7400840393
- O -0.1630637424 0.1626093811 -0.1002925359
- H 0.0690951905 -0.8302155251 0.5892888736
- H 1.2738010763 0.8285835478 0.6038026271
- 3
- i = 95, time = 9.500, E = -19.4519103235
- O -0.1653015847 0.1696181433 -0.0995138447
- H 0.0834535119 -0.8505987673 0.6048910137
- H 1.2605402447 0.8409430881 0.6121396787
- 3
- i = 96, time = 9.600, E = -19.3954689907
- O -0.1631685596 0.1718294800 -0.1019559857
- H 0.1040102787 -0.8681871501 0.6187672202
- H 1.2543928697 0.8527443293 0.6173784048
- 3
- i = 97, time = 9.700, E = -19.5620878791
- O -0.1568179465 0.1693704934 -0.1072223612
- H 0.1277292483 -0.8800021433 0.6281406108
- H 1.2552856292 0.8612013228 0.6182975969
- 3
- i = 98, time = 9.800, E = -19.8883338222
- O -0.1466900617 0.1624884974 -0.1143769696
- H 0.1493727819 -0.8845193279 0.6312599070
- H 1.2632319049 0.8645782513 0.6147234320
- 3
- i = 99, time = 9.900, E = -20.2942705701
- O -0.1336370369 0.1515923058 -0.1221656615
- H 0.1642636309 -0.8808692307 0.6272381335
- H 1.2780904639 0.8626047667 0.6076542822
- 3
- i = 100, time = 10.000, E = -20.6459128814
- O -0.1190472847 0.1374515244 -0.1294046537
- H 0.1706571342 -0.8691250627 0.6166817330
- H 1.2987647329 0.8562148849 0.5989507640
- 3
- i = 101, time = 10.100, E = -20.7636860261
- O -0.1048067467 0.1214174888 -0.1352192380
- H 0.1688077935 -0.8511476054 0.6021561780
- H 1.3224672529 0.8469683652 0.5905177441
- 3
- i = 102, time = 10.200, E = -20.5373890006
- O -0.0926247630 0.1054306401 -0.1389212663
- H 0.1594169525 -0.8307764507 0.5873571218
- H 1.3451065542 0.8365476941 0.5837923520
- 3
- i = 103, time = 10.300, E = -20.1350218410
- O -0.0836030895 0.0916200652 -0.1400175338
- H 0.1432904838 -0.8126531252 0.5756466984
- H 1.3629580158 0.8268552386 0.5799854748
- 3
- i = 104, time = 10.400, E = -19.8096893751
- O -0.0783671343 0.0815359849 -0.1382646919
- H 0.1224919773 -0.8002129147 0.5691972897
- H 1.3738835281 0.8199379121 0.5800638144
- 3
- i = 105, time = 10.500, E = -19.6933615128
- O -0.0771838077 0.0758996135 -0.1337962695
- H 0.1015674367 -0.7950696969 0.5690286783
- H 1.3771724072 0.8173500273 0.5843020721
- 3
- i = 106, time = 10.600, E = -19.8115217419
- O -0.0800656181 0.0748630161 -0.1272447473
- H 0.0857104879 -0.7978962891 0.5753574932
- H 1.3728446784 0.8195660977 0.5918836085
- 3
- i = 107, time = 10.700, E = -20.1124245482
- O -0.0868194675 0.0783014631 -0.1196957246
- H 0.0776667272 -0.8086060090 0.5871758025
- H 1.3612914682 0.8259083320 0.6010044099
- 3
- i = 108, time = 10.800, E = -20.4681172210
- O -0.0969974085 0.0859127507 -0.1124132931
- H 0.0776655955 -0.8256406473 0.6017510116
- H 1.3435173640 0.8348493387 0.6096020473
- 3
- i = 109, time = 10.900, E = -20.7112837588
- O -0.1097568730 0.0971077609 -0.1064523412
- H 0.0849380477 -0.8455129791 0.6155954115
- H 1.3217823497 0.8445128229 0.6161307392
- 3
- i = 110, time = 11.000, E = -20.7559071850
- O -0.1236694242 0.1108290164 -0.1024205022
- H 0.0984020774 -0.8637405414 0.6258970979
- H 1.2998043173 0.8531332359 0.6197000627
- 3
- i = 111, time = 11.100, E = -20.5664847419
- O -0.1368523883 0.1255143474 -0.1006571204
- H 0.1161359414 -0.8767533118 0.6308326219
- H 1.2815052858 0.8590986214 0.6196541072
- 3
- i = 112, time = 11.200, E = -20.2364578340
- O -0.1477490486 0.1392740506 -0.1013889063
- H 0.1344468988 -0.8827142487 0.6295253389
- H 1.2693940092 0.8610724973 0.6156203192
- 3
- i = 113, time = 11.300, E = -19.9703209624
- O -0.1553858854 0.1503822160 -0.1046193382
- H 0.1490101557 -0.8809790979 0.6219057184
- H 1.2642578933 0.8585368216 0.6081282189
- 3
- i = 114, time = 11.400, E = -19.8832196387
- O -0.1592555291 0.1577650545 -0.1100140614
- H 0.1571900159 -0.8717260887 0.6091553596
- H 1.2660099541 0.8520001749 0.5987557892
- 3
- i = 115, time = 11.500, E = -19.9482860126
- O -0.1591976120 0.1609738022 -0.1168066376
- H 0.1584028585 -0.8562729520 0.5941081253
- H 1.2743708491 0.8428953727 0.5896242099
- 3
- i = 116, time = 11.600, E = -20.1034336512
- O -0.1552771677 0.1599316844 -0.1238745848
- H 0.1530251042 -0.8374876370 0.5802558155
- H 1.2888355461 0.8332346356 0.5825910330
- 3
- i = 117, time = 11.700, E = -20.3210895402
- O -0.1477626930 0.1547787549 -0.1300380280
- H 0.1417790535 -0.8194698338 0.5703369480
- H 1.3079955617 0.8249825115 0.5787560879
- 3
- i = 118, time = 11.800, E = -20.5582613183
- O -0.1372207646 0.1459047626 -0.1344142848
- H 0.1261965064 -0.8059272522 0.5660064460
- H 1.3288367308 0.8195410135 0.5785407342
- 3
- i = 119, time = 11.900, E = -20.7296845663
- O -0.1246541066 0.1341219654 -0.1366174488
- H 0.1094217189 -0.7989013452 0.5680689079
- H 1.3473588794 0.8177693176 0.5820091129
- 3
- i = 120, time = 12.000, E = -20.7647596301
- O -0.1116136566 0.1207535914 -0.1366214937
- H 0.0954591145 -0.7991499737 0.5765223093
- H 1.3605120393 0.8200546474 0.5887909828
- 3
- i = 121, time = 12.100, E = -20.6330860015
- O -0.0997977477 0.1074867863 -0.1344938295
- H 0.0871238363 -0.8066009697 0.5901023905
- H 1.3669939230 0.8260866000 0.5976877700
- 3
- i = 122, time = 12.200, E = -20.4124110470
- O -0.0904579855 0.0960672904 -0.1304618941
- H 0.0853627429 -0.8202250950 0.6058300821
- H 1.3666846971 0.8347206358 0.6068053214
- 3
- i = 123, time = 12.300, E = -20.2024662738
- O -0.0843709994 0.0878175051 -0.1250250297
- H 0.0900402534 -0.8377005874 0.6199297568
- H 1.3598632596 0.8441813854 0.6142408529
- 3
- i = 124, time = 12.400, E = -20.0720804600
- O -0.0819251719 0.0834415772 -0.1189740260
- H 0.1004579960 -0.8553782082 0.6295175811
- H 1.3471114126 0.8525319531 0.6186496647
- 3
- i = 125, time = 12.500, E = -20.0607148851
- O -0.0832344758 0.0831729640 -0.1132834736
- H 0.1150345630 -0.8694690526 0.6330568364
- H 1.3298784869 0.8582653617 0.6194395965
- 3
- i = 126, time = 12.600, E = -20.1801822022
- O -0.0882070590 0.0869429569 -0.1088656510
- H 0.1307466949 -0.8775127127 0.6300073290
- H 1.3109709732 0.8605605831 0.6166432301
- 3
- i = 127, time = 12.700, E = -20.4159415920
- O -0.0965091035 0.0944014156 -0.1063286509
- H 0.1438399148 -0.8784675768 0.6207177414
- H 1.2938942567 0.8591149080 0.6107348392
- 3
- i = 128, time = 12.800, E = -20.6982031510
- O -0.1074471895 0.1048069219 -0.1058702669
- H 0.1516269278 -0.8722876702 0.6068767737
- H 1.2813534800 0.8540788662 0.6027090404
- 3
- i = 129, time = 12.900, E = -20.8955145695
- O -0.1198225040 0.1169555031 -0.1073539064
- H 0.1531340584 -0.8599159440 0.5916568748
- H 1.2746428295 0.8462607526 0.5941657637
- 3
- i = 130, time = 13.000, E = -20.8974584134
- O -0.1320307053 0.1293174707 -0.1104820102
- H 0.1484935208 -0.8435023665 0.5785032068
- H 1.2741669648 0.8371687880 0.5868975531
- 3
- i = 131, time = 13.100, E = -20.7251163458
- O -0.1425768756 0.1403114528 -0.1148243775
- H 0.1384894268 -0.8264575129 0.5697819110
- H 1.2799660522 0.8287132421 0.5823186447
- 3
- i = 132, time = 13.200, E = -20.4900611607
- O -0.1503957561 0.1486392413 -0.1197644559
- H 0.1247679106 -0.8124582982 0.5666582850
- H 1.2916540819 0.8226077733 0.5811630112
- 3
- i = 133, time = 13.300, E = -20.2882115572
- O -0.1548574201 0.1534837986 -0.1245377317
- H 0.1102222579 -0.8040426857 0.5695309995
- H 1.3078734789 0.8198264639 0.5834193992
- 3
- i = 134, time = 13.400, E = -20.1832933830
- O -0.1556848440 0.1544690516 -0.1283689953
- H 0.0983128960 -0.8023481170 0.5781118083
- H 1.3259041048 0.8205685199 0.5884773812
- 3
- i = 135, time = 13.500, E = -20.2159574789
- O -0.1528718448 0.1515540728 -0.1306541406
- H 0.0914910585 -0.8074748956 0.5909990745
- H 1.3423643139 0.8245521029 0.5953595750
- 3
- i = 136, time = 13.600, E = -20.3770443858
- O -0.1466610691 0.1450109749 -0.1310979952
- H 0.0905956155 -0.8185904104 0.6054248148
- H 1.3545724449 0.8311336258 0.6028193278
- 3
- i = 137, time = 13.700, E = -20.5911396985
- O -0.1375888373 0.1355049002 -0.1297505697
- H 0.0953543076 -0.8337609979 0.6181780534
- H 1.3610941224 0.8391979466 0.6094464593
- 3
- i = 138, time = 13.800, E = -20.7383918984
- O -0.1265505147 0.1241673140 -0.1269467711
- H 0.1048038940 -0.8499203413 0.6269146158
- H 1.3613860445 0.8471988415 0.6139711049
- 3
- i = 139, time = 13.900, E = -20.7367938101
- O -0.1148205280 0.1124749114 -0.1231927656
- H 0.1172426068 -0.8636587578 0.6303913548
- H 1.3554297426 0.8535469272 0.6155900121
- 3
- i = 140, time = 14.000, E = -20.6116405758
- O -0.1038848707 0.1019349727 -0.1190682100
- H 0.1301033305 -0.8724045887 0.6281078241
- H 1.3438067976 0.8571041723 0.6141094405
- 3
- i = 141, time = 14.100, E = -20.4587271651
- O -0.0950330158 0.0938023192 -0.1151964630
- H 0.1405240712 -0.8748446325 0.6202338796
- H 1.3280944154 0.8574198328 0.6099245757
- 3
- i = 142, time = 14.200, E = -20.3601331541
- O -0.0891259748 0.0889110717 -0.1121860939
- H 0.1464522117 -0.8707358472 0.6080000416
- H 1.3109918115 0.8546147657 0.6038670145
- 3
- i = 143, time = 14.300, E = -20.3601238488
- O -0.0866151330 0.0876719254 -0.1105152184
- H 0.1470966002 -0.8607589290 0.5939702948
- H 1.2956122536 0.8491758466 0.5970322229
- 3
- i = 144, time = 14.400, E = -20.4721225053
- O -0.0876290278 0.0901502325 -0.1104261916
- H 0.1426116510 -0.8466195822 0.5812767278
- H 1.2844320125 0.8419739287 0.5906938834
- 3
- i = 145, time = 14.500, E = -20.6721578795
- O -0.0920264840 0.0960932249 -0.1118813923
- H 0.1338232477 -0.8311454841 0.5723822585
- H 1.2788575149 0.8343495750 0.5861252322
- 3
- i = 146, time = 14.600, E = -20.8979801312
- O -0.0993914364 0.1048793861 -0.1145902908
- H 0.1223093029 -0.8176571619 0.5687028144
- H 1.2794380522 0.8278885089 0.5842766151
- 3
- i = 147, time = 14.700, E = -21.0612906852
- O -0.1089955837 0.1154665694 -0.1180866052
- H 0.1104868860 -0.8087813213 0.5708538671
- H 1.2861011939 0.8239022933 0.5855023243
- 3
- i = 148, time = 14.800, E = -21.0772135821
- O -0.1197773981 0.1264818035 -0.1218206342
- H 0.1010474346 -0.8058903279 0.5786723176
- H 1.2980407153 0.8230243288 0.5894663756
- 3
- i = 149, time = 14.900, E = -20.9175083199
- O -0.1304118806 0.1364968945 -0.1252344666
- H 0.0959126246 -0.8092402835 0.5908487521
- H 1.3134242685 0.8251789448 0.5952657455
- 3
- i = 150, time = 15.000, E = -20.6392316307
- O -0.1395706731 0.1443100442 -0.1278048692
- H 0.0957945002 -0.8181778637 0.6047481473
- H 1.3295051753 0.8298092584 0.6017147132
- 3
- i = 151, time = 15.100, E = -20.3579449109
- O -0.1462459593 0.1490879074 -0.1290936955
- H 0.1004713824 -0.8311612401 0.6171988169
- H 1.3434191891 0.8360704117 0.6075993512
- 3
- i = 152, time = 15.200, E = -20.1808600732
- O -0.1498600484 0.1503922015 -0.1288457111
- H 0.1090263692 -0.8456962840 0.6257342831
- H 1.3530434266 0.8428637441 0.6118331973
- 3
- i = 153, time = 15.300, E = -20.1618030678
- O -0.1501924370 0.1481443682 -0.1270755138
- H 0.1198271682 -0.8587600302 0.6290061405
- H 1.3572280953 0.8489140276 0.6136160881
- 3
- i = 154, time = 15.400, E = -20.2999311080
- O -0.1472974741 0.1425961842 -0.1240804238
- H 0.1305807841 -0.8677673941 0.6265240218
- H 1.3555895926 0.8530537263 0.6126085813
- 3
- i = 155, time = 15.500, E = -20.5442677569
- O -0.1414789487 0.1343545615 -0.1203740104
- H 0.1388875447 -0.8712033718 0.6186036411
- H 1.3483574849 0.8545574117 0.6090390125
- 3
- i = 156, time = 15.600, E = -20.7971777145
- O -0.1333090168 0.1244166878 -0.1165675793
- H 0.1430838125 -0.8686572424 0.6066865603
- H 1.3364616669 0.8532824969 0.6036605711
- 3
- i = 157, time = 15.700, E = -20.9480030327
- O -0.1236496209 0.1140830058 -0.1132470040
- H 0.1425808911 -0.8606614702 0.5933919758
- H 1.3216973524 0.8495843883 0.5975495194
- 3
- i = 158, time = 15.800, E = -20.9480244802
- O -0.1136517101 0.1046874720 -0.1108863039
- H 0.1376609176 -0.8486353226 0.5816769460
- H 1.3065999689 0.8441650088 0.5918603254
- 3
- i = 159, time = 15.900, E = -20.8423820553
- O -0.1046088509 0.0973403843 -0.1098235365
- H 0.1293003229 -0.8349042009 0.5737570042
- H 1.2938130316 0.8379738748 0.5876348742
- 3
- i = 160, time = 16.000, E = -20.7148950757
- O -0.0976123447 0.0928169512 -0.1102488675
- H 0.1191667615 -0.8223286998 0.5708174427
- H 1.2853773244 0.8321614379 0.5856860248
- 3
- i = 161, time = 16.100, E = -20.6446279459
- O -0.0933539524 0.0915418805 -0.1121458796
- H 0.1094734368 -0.8134469113 0.5732829322
- H 1.2824514885 0.8279062512 0.5864467253
- 3
- i = 162, time = 16.200, E = -20.6751134666
- O -0.0921460770 0.0936153063 -0.1152537651
- H 0.1024021747 -0.8098094528 0.5808698415
- H 1.2853667293 0.8260590688 0.5897870049
- 3
- i = 163, time = 16.300, E = -20.7881751128
- O -0.0939965567 0.0988226814 -0.1190992413
- H 0.0993615491 -0.8118663641 0.5922782286
- H 1.2936960506 0.8268732736 0.5949759935
- 3
- i = 164, time = 16.400, E = -20.9129576142
- O -0.0986611084 0.1065990248 -0.1230897142
- H 0.1007102721 -0.8191242655 0.6051135428
- H 1.3061953627 0.8300185328 0.6009041756
- 3
- i = 165, time = 16.500, E = -20.9637367395
- O -0.1056538705 0.1159959342 -0.1266328995
- H 0.1059479946 -0.8302471817 0.6166094327
- H 1.3207756340 0.8347903774 0.6064315020
- 3
- i = 166, time = 16.600, E = -20.8857492632
- O -0.1142320857 0.1257678042 -0.1292343555
- H 0.1139354877 -0.8430838677 0.6246057270
- H 1.3348147838 0.8403088337 0.6106102169
- 3
- i = 167, time = 16.700, E = -20.6982692870
- O -0.1233890088 0.1346325517 -0.1305516697
- H 0.1230336662 -0.8549930445 0.6278482141
- H 1.3458573044 0.8456128885 0.6127507071
- 3
- i = 168, time = 16.800, E = -20.4913142819
- O -0.1319298656 0.1415367796 -0.1303980778
- H 0.1313281008 -0.8635666143 0.6258083016
- H 1.3522376109 0.8497404313 0.6124636977
- 3
- i = 169, time = 16.900, E = -20.3632888548
- O -0.1387761883 0.1457474792 -0.1287216399
- H 0.1370862423 -0.8672641659 0.6186599920
- H 1.3531856851 0.8518989882 0.6097380181
- 3
- i = 170, time = 17.000, E = -20.3680873783
- O -0.1432303806 0.1468646724 -0.1256728770
- H 0.1392462700 -0.8656078452 0.6075567367
- H 1.3486978929 0.8517013217 0.6050499532
- 3
- i = 171, time = 17.100, E = -20.4947129013
- O -0.1449458025 0.1448120771 -0.1216775849
- H 0.1375608245 -0.8590331288 0.5947513857
- H 1.3394599703 0.8492625272 0.5993111942
- 3
- i = 172, time = 17.200, E = -20.6876430356
- O -0.1438496147 0.1398205047 -0.1173616252
- H 0.1324622323 -0.8487494516 0.5829772362
- H 1.3268843743 0.8451007310 0.5936065509
- 3
- i = 173, time = 17.300, E = -20.8773834238
- O -0.1401088032 0.1324492890 -0.1133986709
- H 0.1249457745 -0.8367252351 0.5745041373
- H 1.3130869663 0.8399818288 0.5889403196
- 3
- i = 174, time = 17.400, E = -21.0027895412
- O -0.1341220694 0.1236055459 -0.1103667966
- H 0.1165154025 -0.8254450036 0.5707463627
- H 1.3005135226 0.8348127014 0.5861296809
- 3
- i = 175, time = 17.500, E = -21.0356406429
- O -0.1265258784 0.1144545238 -0.1086634157
- H 0.1089884104 -0.8172409279 0.5723648154
- H 1.2912934003 0.8305643192 0.5857516568
- 3
- i = 176, time = 17.600, E = -20.9929067194
- O -0.1182025224 0.1061848637 -0.1084834940
- H 0.1040247513 -0.8136352737 0.5792660599
- H 1.2867699328 0.8281034932 0.5880001369
- 3
- i = 177, time = 17.700, E = -20.9166087989
- O -0.1102193954 0.0997772829 -0.1098433626
- H 0.1026057081 -0.8151083170 0.5903308867
- H 1.2874464862 0.8279332327 0.5925080274
- 3
- i = 178, time = 17.800, E = -20.8340386432
- O -0.1036004604 0.0959107159 -0.1125972354
- H 0.1048680300 -0.8212233168 0.6032895961
- H 1.2931312537 0.8300325146 0.5983467895
- 3
- i = 179, time = 17.900, E = -20.7601886738
- O -0.0990902198 0.0949597696 -0.1164127221
- H 0.1102573180 -0.8308109251 0.6153198022
- H 1.3029754301 0.8338968098 0.6042945231
- 3
- i = 180, time = 18.000, E = -20.7093164345
- O -0.0970913379 0.0970054228 -0.1207653937
- H 0.1176701788 -0.8420399255 0.6240563826
- H 1.3154205571 0.8387199944 0.6092179993
- 3
- i = 181, time = 18.100, E = -20.6880172030
- O -0.0977164764 0.1018255014 -0.1250149184
- H 0.1255573424 -0.8526149744 0.6280643244
- H 1.3283225249 0.8435973177 0.6122951744
- 3
- i = 182, time = 18.200, E = -20.6969167606
- O -0.1008384788 0.1088678440 -0.1285395438
- H 0.1321806132 -0.8603385965 0.6267398954
- H 1.3394108157 0.8476577107 0.6130383704
- 3
- i = 183, time = 18.300, E = -20.7279961568
- O -0.1061069922 0.1172467419 -0.1308551522
- H 0.1360761962 -0.8637330278 0.6202567945
- H 1.3468623380 0.8501650953 0.6113065008
- 3
- i = 184, time = 18.400, E = -20.7599699999
- O -0.1129480231 0.1258456281 -0.1316754718
- H 0.1364892188 -0.8623157578 0.6097423874
- H 1.3496088358 0.8506594129 0.6073901131
- 3
- i = 185, time = 18.500, E = -20.7743119539
- O -0.1205587507 0.1335468107 -0.1309229544
- H 0.1334860599 -0.8565114624 0.5973131152
- H 1.3473392422 0.8490869839 0.6020478070
- 3
- i = 186, time = 18.600, E = -20.7730695221
- O -0.1279565466 0.1394356771 -0.1286957215
- H 0.1277942907 -0.8474604442 0.5855507259
- H 1.3404228235 0.8457989450 0.5963280423
- 3
- i = 187, time = 18.700, E = -20.7661718483
- O -0.1341997404 0.1428798011 -0.1252435243
- H 0.1206204239 -0.8369127692 0.5766683646
- H 1.3298968133 0.8414292559 0.5912658048
- 3
- i = 188, time = 18.800, E = -20.7653951482
- O -0.1385937077 0.1435456202 -0.1210021674
- H 0.1134781293 -0.8270266984 0.5721024018
- H 1.3175085653 0.8367680199 0.5876904937
- 3
- i = 189, time = 18.900, E = -20.7881345947
- O -0.1407252117 0.1413902979 -0.1165763059
- H 0.1079130207 -0.8198529555 0.5725729585
- H 1.3054940065 0.8326445407 0.5861735626
- 3
- i = 190, time = 19.000, E = -20.8465467456
- O -0.1404378760 0.1366592549 -0.1126203369
- H 0.1051116930 -0.8167655871 0.5780981712
- H 1.2960058393 0.8298160890 0.5870032462
- 3
- i = 191, time = 19.100, E = -20.9280086950
- O -0.1378090083 0.1299058565 -0.1096984290
- H 0.1055691052 -0.8182025774 0.5877977299
- H 1.2905603209 0.8288305436 0.5900974444
- 3
- i = 192, time = 19.200, E = -20.9917865553
- O -0.1331346442 0.1219870391 -0.1081914230
- H 0.1090333571 -0.8237376214 0.5997910626
- H 1.2898499824 0.8298797702 0.5949188558
- 3
- i = 193, time = 19.300, E = -20.9983470750
- O -0.1269250036 0.1139563063 -0.1082660845
- H 0.1146895709 -0.8322677443 0.6115984238
- H 1.2938375006 0.8327390509 0.6005391514
- 3
- i = 194, time = 19.400, E = -20.9403200769
- O -0.1199060074 0.1068516337 -0.1098851583
- H 0.1213668090 -0.8421514448 0.6209130979
- H 1.3018530703 0.8368331704 0.6058817915
- 3
- i = 195, time = 19.500, E = -20.8409701805
- O -0.1129747181 0.1015092007 -0.1128372463
- H 0.1277017396 -0.8513980048 0.6261127214
- H 1.3126080967 0.8413800854 0.6099928443
- 3
- i = 196, time = 19.600, E = -20.7358435795
- O -0.1070284702 0.0984958675 -0.1167577967
- H 0.1323710882 -0.8580989413 0.6263281823
- H 1.3242637861 0.8455462328 0.6121891652
- 3
- i = 197, time = 19.700, E = -20.6668090098
- O -0.1027640119 0.0981077822 -0.1211334511
- H 0.1344118013 -0.8609533168 0.6214575977
- H 1.3347554910 0.8485823877 0.6121062978
- 3
- i = 198, time = 19.800, E = -20.6658132251
- O -0.1006015495 0.1003728757 -0.1253465753
- H 0.1334674821 -0.8595360323 0.6123278256
- H 1.3423123428 0.8499386680 0.6097381888
- 3
- i = 199, time = 19.900, E = -20.7314974697
- O -0.1007047544 0.1050383315 -0.1287907404
- H 0.1298183234 -0.8542456056 0.6007600580
- H 1.3458179900 0.8493637015 0.6054842676
- 3
- i = 200, time = 20.000, E = -20.8320768940
- O -0.1030111030 0.1115495616 -0.1309930953
- H 0.1242386738 -0.8461380635 0.5891884719
- H 1.3448577449 0.8469678203 0.6001320942
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2.out b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2.out
deleted file mode 100644
index 0c9a0964ae1fcfe085ed4327acf139225e118f80..0000000000000000000000000000000000000000
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2.out
+++ /dev/null
@@ -1,19957 +0,0 @@
- DBCSR| Multiplication driver SMM
- DBCSR| Multrec recursion limit 512
- DBCSR| Multiplication stack size 1000
- DBCSR| Multiplication size stacks 3
- DBCSR| Use subcommunicators T
- DBCSR| Use MPI combined types F
- DBCSR| Use MPI memory allocation T
- DBCSR| Use Communication thread T
- DBCSR| Communication thread load 87
-
-
- **** **** ****** ** PROGRAM STARTED AT 2015-11-06 11:58:21.694
- ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
- ** **** ****** PROGRAM STARTED BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 8446
- **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/NoMaD Personal/gi
- tlab/parser-cp2k/cp2kparser/tests/cp2
- k_2.6.2/forces/outputfile
-
- CP2K| version string: CP2K version 2.6.2
- CP2K| source code revision number: svn:15893
- CP2K| is freely available from http://www.cp2k.org/
- CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
- CP2K| Program compiled on lauri-Lenovo-Z50-70
- CP2K| Program compiled for Linux-x86-64-gfortran_basic
- CP2K| Input file name H2O-2.inp
-
- GLOBAL| Force Environment number 1
- GLOBAL| Basis set file name ../../data/BASIS_SET
- GLOBAL| Geminal file name BASIS_GEMINAL
- GLOBAL| Potential file name ../../data/POTENTIAL
- GLOBAL| MM Potential file name MM_POTENTIAL
- GLOBAL| Coordinate file name __STD_INPUT__
- GLOBAL| Method name CP2K
- GLOBAL| Project name H2O-2
- GLOBAL| Preferred FFT library FFTW3
- GLOBAL| Preferred diagonalization lib. SL
- GLOBAL| Run type MD
- GLOBAL| All-to-all communication in single precision F
- GLOBAL| FFTs using library dependent lengths F
- GLOBAL| Global print level LOW
- GLOBAL| Total number of message passing processes 1
- GLOBAL| Number of threads for this process 1
- GLOBAL| This output is from process 0
-
- MEMORY| system memory details [Kb]
- MEMORY| rank 0 min max average
- MEMORY| MemTotal 8070396 8070396 8070396 8070396
- MEMORY| MemFree 3585352 3585352 3585352 3585352
- MEMORY| Buffers 454080 454080 454080 454080
- MEMORY| Cached 2271140 2271140 2271140 2271140
- MEMORY| Slab 318684 318684 318684 318684
- MEMORY| SReclaimable 280504 280504 280504 280504
- MEMORY| MemLikelyFree 6591076 6591076 6591076 6591076
-
-
- GENERATE| Preliminary Number of Bonds generated: 0
- GENERATE| Achieved consistency in connectivity generation.
-
- *******************************************************************************
- *******************************************************************************
- ** **
- ** ##### ## ## **
- ** ## ## ## ## ## **
- ** ## ## ## ###### **
- ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
- ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
- ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
- ** ## ### ## ## ## ## ## ## ## ## ## ## **
- ** ####### ##### ## ##### ## ## #### ## ##### ## **
- ** ## ## **
- ** **
- ** ... make the atoms dance **
- ** **
- ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
- ** **
- *******************************************************************************
-
-
- SCF PARAMETERS Density guess: ATOMIC
- --------------------------------------------------------
- max_scf: 50
- max_scf_history: 0
- max_diis: 4
- --------------------------------------------------------
- eps_scf: 1.00E-04
- eps_scf_history: 0.00E+00
- eps_diis: 1.00E-01
- eps_eigval: 1.00E-05
- --------------------------------------------------------
- level_shift [a.u.]: 0.00
- --------------------------------------------------------
- Mixing method: DIRECT_P_MIXING
- --------------------------------------------------------
- No outer SCF
-
- MD| Molecular Dynamics Protocol
- MD| Ensemble Type NVT
- MD| Number of Time Steps 200
- MD| Time Step [fs] 0.10
- MD| Temperature [K] 300.00
- MD| Temperature tolerance [K] 0.00
- MD| Print MD information every 1 step(s)
- MD| File type Print frequency[steps] File names
- MD| Coordinates 1 H2O-2-pos-1.xyz
- MD| Velocities 1 H2O-2-vel-1.xyz
- MD| Energies 1 H2O-2-1.ener
- MD| Dump 20 H2O-2-1.restart
-
- ROT| Rotational Analysis Info
- ROT| Principal axes and moments of inertia in atomic units:
- ROT| 1 2 3
- ROT| EIGENVALUES 0.400383397E+04 0.752264050E+04 0.115264745E+05
- ROT| X -0.000000000 0.000000000 1.000000000
- ROT| Y 1.000000000 0.000000000 0.000000000
- ROT| Z 0.000000000 1.000000000 0.000000000
- ROT| Numer of Rotovibrational vectors: 6
-
- Calculation of degrees of freedom
- Number of atoms: 3
- Number of Intramolecular constraints: 0
- Number of Intermolecular constraints: 0
- Invariants(translation + rotations): 3
- Degrees of freedom: 6
-
-
- Restraints Information
- Number of Intramolecular restraints: 0
- Number of Intermolecular restraints: 0
-
- THERMOSTAT| Thermostat Info for PARTICLES
- THERMOSTAT| Type of thermostat Nose-Hoover-Chains
- THERMOSTAT| Nose-Hoover-Chain length 3
- THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 100.00
- THERMOSTAT| Order of Yoshida integrator 3
- THERMOSTAT| Number of multiple time steps 2
- THERMOSTAT| Initial Potential Energy 0.000000
- THERMOSTAT| Initial Kinetic Energy 0.000475
- THERMOSTAT| End of Thermostat Info for PARTICLES
-
- ************************** Velocities initialization **************************
- Initial Temperature 300.00 K
- COM velocity: -0.000000000000 -0.000000000000 -0.000000000000
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: initial_guess
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.41481931 -13.1461144793 -1.31E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.82734930 -13.3682018558 -2.22E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.46337708 -13.4945141532 -1.26E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.25783419 -13.5688489223 -7.43E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.15461618 -13.6130279373 -4.42E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.09288377 -13.6394122840 -2.64E-02
- 7 DIIS/Diag. 0.16E-02 0.0 0.05611384 -13.6552070728 -1.58E-02
- 8 DIIS/Diag. 0.63E-04 0.0 0.00011669 -13.6788620315 -2.37E-02
- 9 DIIS/Diag. 0.31E-04 0.0 0.00010643 -13.6788620340 -2.53E-09
- 10 DIIS/Diag. 0.27E-04 0.0 0.00007490 -13.6788620338 1.88E-10
-
- *** SCF run converged in 10 steps ***
-
-
- Electronic density on regular grids: -8.0176549978 -0.0176549978
- Core density on regular grids: 8.2436080017 0.2436080017
- Total charge density on r-space grids: 0.2259530039
- Total charge density g-space grids: 0.2259530039
-
- Overlap energy of the core charge distribution: 0.00000008696883
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.18794488412015
- Hartree energy: 21.16130011749751
- Exchange-correlation energy: -4.19521657650671
-
- Total energy: -13.67886203383505
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.678862034246819
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 0.00000200 0.00000200 -27.61518028
- 2 2 H 0.00000008 -2.78987333 2.93420036
- 3 2 H 0.00000005 2.78987359 2.93420040
- SUM OF ATOMIC FORCES 0.00000213 0.00000226 -21.74677951 21.74677951
-
- MD_ENERGIES| Initialization proceeding
-
-
- ******************************** GO CP2K GO! **********************************
- INITIAL POTENTIAL ENERGY[hartree] = -0.136788620342E+02
- INITIAL KINETIC ENERGY[hartree] = 0.285013380896E-02
- INITIAL TEMPERATURE[K] = 300.000
- INITIAL VOLUME[bohr^3] = 0.145764026995E+04
- INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
- INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
- ******************************** GO CP2K GO! **********************************
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.21737062 -14.0504744175 -1.41E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.10448513 -14.0519992099 -1.52E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.05480585 -14.0528658486 -8.67E-04
- 4 DIIS/Diag. 0.11E-02 0.0 0.03110412 -14.0533736792 -5.08E-04
- 5 DIIS/Diag. 0.29E-03 0.0 0.00298009 -14.0541231775 -7.49E-04
- 6 DIIS/Diag. 0.13E-02 0.0 0.00377566 -14.0541218686 1.31E-06
- 7 DIIS/Diag. 0.55E-05 0.0 0.00000829 -14.0541232427 -1.37E-06
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0220736232 -0.0220736232
- Core density on regular grids: 8.2107509535 0.2107509535
- Total charge density on r-space grids: 0.1886773303
- Total charge density g-space grids: 0.1886773303
-
- Overlap energy of the core charge distribution: 0.00000005635721
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.21178399146990
- Hartree energy: 20.75264764140457
- Exchange-correlation energy: -4.18566438604950
-
- Total energy: -14.05412324273265
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.054123242745415
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -0.05615350 0.06907888 -27.34593869
- 2 2 H -0.06703457 -3.01969706 3.04889483
- 3 2 H 0.20341468 2.90128595 3.14657245
- SUM OF ATOMIC FORCES 0.08022662 -0.04933223 -21.15047141 21.15068110
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 1
- TIME [fs] = 0.100000
- CONSERVED QUANTITY [hartree] = -0.136727962918E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.17 0.17
- ENERGY DRIFT PER ATOM [K] = 0.288469228498E+03 0.000000000000E+00
- POTENTIAL ENERGY[hartree] = -0.140541232427E+02 -0.140541232427E+02
- KINETIC ENERGY [hartree] = 0.380687169835E+00 0.380687169835E+00
- TEMPERATURE [K] = 40070.452 40070.452
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.39327709 -15.1665481160 -1.52E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.20034697 -15.1721712770 -5.62E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.10510477 -15.1753523477 -3.18E-03
- 4 P_Mix/Diag. 0.40E+00 0.0 0.05592989 -15.1772104329 -1.86E-03
- 5 DIIS/Diag. 0.10E-02 0.0 0.03023392 -15.1783111829 -1.10E-03
- 6 DIIS/Diag. 0.36E-04 0.0 0.00006745 -15.1799476892 -1.64E-03
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0358379650 -0.0358379650
- Core density on regular grids: 8.0997964659 0.0997964659
- Total charge density on r-space grids: 0.0639585008
- Total charge density g-space grids: 0.0639585008
-
- Overlap energy of the core charge distribution: 0.00000001376710
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.25340655149630
- Hartree energy: 19.55080960227863
- Exchange-correlation energy: -4.15127331079070
-
- Total energy: -15.17994768916350
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.179947689973883
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -0.11092509 0.13661143 -24.27363205
- 2 2 H -0.12811946 -2.87562332 2.80149081
- 3 2 H 0.38842863 2.83793752 2.76147371
- SUM OF ATOMIC FORCES 0.14938409 0.09892564 -18.71066753 18.71152536
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 2
- TIME [fs] = 0.200000
- CONSERVED QUANTITY [hartree] = -0.137115678997E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.06 0.12
- ENERGY DRIFT PER ATOM [K] = -0.379256105063E+04 -0.189628052531E+04
- POTENTIAL ENERGY[hartree] = -0.151799476900E+02 -0.146170354664E+02
- KINETIC ENERGY [hartree] = 0.146658629265E+01 0.923636731241E+00
- TEMPERATURE [K] = 154370.257 97220.355
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.45253852 -16.4459536435 -1.64E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.26758453 -16.4490036647 -3.05E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.16017891 -16.4508043114 -1.80E-03
- 4 P_Mix/Diag. 0.40E+00 0.0 0.09608387 -16.4518809119 -1.08E-03
- 5 DIIS/Diag. 0.36E-03 0.0 0.05767930 -16.4525258044 -6.45E-04
- 6 DIIS/Diag. 0.15E-04 0.0 0.00006560 -16.4534919416 -9.66E-04
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0536682434 -0.0536682434
- Core density on regular grids: 7.9635442268 -0.0364557732
- Total charge density on r-space grids: -0.0901240165
- Total charge density g-space grids: -0.0901240165
-
- Overlap energy of the core charge distribution: 0.00000000122351
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.22287794254038
- Hartree energy: 18.24873941061709
- Exchange-correlation energy: -4.09221875008134
-
- Total energy: -16.45349194161520
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -16.453491941463298
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -0.16972581 0.20569356 -12.97130876
- 2 2 H -0.17536159 -1.02434528 0.98779347
- 3 2 H 0.53431683 1.46149411 0.50531437
- SUM OF ATOMIC FORCES 0.18922943 0.64284239 -11.47820093 11.49774546
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 3
- TIME [fs] = 0.300000
- CONSERVED QUANTITY [hartree] = -0.138184044756E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.06 0.10
- ENERGY DRIFT PER ATOM [K] = -0.150379884249E+05 -0.627684982518E+04
- POTENTIAL ENERGY[hartree] = -0.164534919415E+02 -0.152291876247E+02
- KINETIC ENERGY [hartree] = 0.262860347832E+01 0.149195898027E+01
- TEMPERATURE [K] = 276682.113 157040.941
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.07573849 -16.5406557327 -1.65E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.54829258 -16.5066091096 3.40E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.25674700 -16.5348649815 -2.83E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.17951832 -16.5459971913 -1.11E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.38355550 -16.5517204046 -5.72E-03
- 6 P_Mix/Diag. 0.40E+00 0.0 0.27322927 -16.5408114288 1.09E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.18761075 -16.5513305199 -1.05E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.10294148 -16.5551544329 -3.82E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.54845856 -16.5569676176 -1.81E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.46141233 -16.5290116056 2.80E-02
- 11 P_Mix/Diag. 0.40E+00 0.0 0.17145565 -16.5465881962 -1.76E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.11880253 -16.5526987295 -6.11E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.37044664 -16.5556128940 -2.91E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.19670997 -16.5520856281 3.53E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.17286584 -16.5565680028 -4.48E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.22002311 -16.5578331125 -1.27E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.29870766 -16.5580914846 -2.58E-04
- 18 P_Mix/Diag. 0.40E+00 0.0 0.16820224 -16.5575124640 5.79E-04
- 19 P_Mix/Diag. 0.40E+00 0.0 0.24345752 -16.5587942996 -1.28E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.23164356 -16.5575181398 1.28E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.14943807 -16.5588980989 -1.38E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.29790788 -16.5589914467 -9.33E-05
- 23 P_Mix/Diag. 0.40E+00 0.0 0.22142608 -16.5583553943 6.36E-04
- 24 P_Mix/Diag. 0.40E+00 0.0 0.12815776 -16.5591276511 -7.72E-04
- 25 P_Mix/Diag. 0.40E+00 0.0 0.52055781 -16.5592754824 -1.48E-04
- 26 P_Mix/Diag. 0.40E+00 0.0 0.44601622 -16.5337689358 2.55E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.15842252 -16.5488625123 -1.51E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.10740754 -16.5539298608 -5.07E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.32160756 -16.5562412137 -2.31E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.21269197 -16.5557405944 5.01E-04
- 31 P_Mix/Diag. 0.40E+00 0.0 0.07112401 -16.5580011492 -2.26E-03
- 32 DIIS/Diag. 0.10E-01 0.0 0.05172772 -16.5586795763 -6.78E-04
- 33 DIIS/Diag. 0.16E-01 0.0 0.03414143 -16.5591484357 -4.69E-04
- 34 DIIS/Diag. 0.35E-01 0.0 0.17654657 -16.5583151054 8.33E-04
- 35 P_Mix/Diag. 0.40E+00 0.0 0.42595028 -16.5554271873 2.89E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.08682771 -16.5583593920 -2.93E-03
- 37 DIIS/Diag. 0.21E-01 0.0 0.07387837 -16.5590641902 -7.05E-04
- 38 DIIS/Diag. 0.41E-01 0.0 0.03356979 -16.5574252884 1.64E-03
- 39 DIIS/Diag. 0.44E-01 0.0 0.11672110 -16.5567893655 6.36E-04
- 40 P_Mix/Diag. 0.40E+00 0.0 0.75074597 -16.5574762122 -6.87E-04
- 41 P_Mix/Diag. 0.40E+00 0.0 0.56796868 -16.5182771581 3.92E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.18670449 -16.5416829244 -2.34E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.13914098 -16.5500859136 -8.40E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.38304562 -16.5541681351 -4.08E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.29484277 -16.5418714649 1.23E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.18714569 -16.5520265856 -1.02E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.10022469 -16.5555899708 -3.56E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.56084433 -16.5572354469 -1.65E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.47147694 -16.5280464135 2.92E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.17347522 -16.5461854889 -1.81E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0604315834 -0.0604315834
- Core density on regular grids: 7.9705119359 -0.0294880641
- Total charge density on r-space grids: -0.0899196475
- Total charge density g-space grids: -0.0899196475
-
- Overlap energy of the core charge distribution: 0.00000000006266
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.32181442288041
- Hartree energy: 17.99469522030143
- Exchange-correlation energy: -4.02980458623863
-
- Total energy: -16.54618548890898
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -16.557724618821325
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -0.21938475 0.30451228 5.83823367
- 2 2 H -0.31872784 1.55253672 -1.51390777
- 3 2 H 0.91269715 -1.01950736 -1.86808600
- SUM OF ATOMIC FORCES 0.37458457 0.83754164 2.45623991 2.62200383
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 4
- TIME [fs] = 0.400000
- CONSERVED QUANTITY [hartree] = -0.138249447170E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.42 0.18
- ENERGY DRIFT PER ATOM [K] = -0.157264025734E+05 -0.863923801223E+04
- POTENTIAL ENERGY[hartree] = -0.165577246188E+02 -0.155613218733E+02
- KINETIC ENERGY [hartree] = 0.271575178527E+01 0.179790718152E+01
- TEMPERATURE [K] = 285855.188 189244.502
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.18784372 -15.4144529620 -1.54E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.89961334 -15.4051452796 9.31E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.80764787 -15.4201590830 -1.50E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.90744793 -15.3937413640 2.64E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.78455898 -15.4173022454 -2.36E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.85688759 -15.3908506133 2.65E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.80796911 -15.4166054976 -2.58E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.83879349 -15.3896853151 2.69E-02
- 9 P_Mix/Diag. 0.40E+00 0.0 0.81415166 -15.4162619199 -2.66E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.82660445 -15.3897458580 2.65E-02
- 11 P_Mix/Diag. 0.40E+00 0.0 0.82494702 -15.4163284439 -2.66E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.82878229 -15.3892084258 2.71E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.81741775 -15.4161152053 -2.69E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.81984831 -15.3898678534 2.62E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.83116243 -15.4163957938 -2.65E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.83049198 -15.3889037557 2.75E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.81136586 -15.4159921125 -2.71E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.81334451 -15.3903978714 2.56E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.83897326 -15.4166197972 -2.62E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.83637289 -15.3884217623 2.82E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.79581475 -15.4157904071 -2.74E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.79952610 -15.3916692322 2.41E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.85070006 -15.4171529819 -2.55E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.84510948 -15.3878934988 2.93E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.76609746 -15.4155709367 -2.77E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.77294395 -15.3941775285 2.14E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.86219389 -15.4182016242 -2.40E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.85188476 -15.3880438027 3.02E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.74022652 -15.4156454108 -2.76E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.75021991 -15.3964936889 1.92E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.86751809 -15.4191701690 -2.27E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.85413648 -15.3886982270 3.05E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.73841734 -15.4159376206 -2.72E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.75013904 -15.3968318285 1.91E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.86713508 -15.4193204985 -2.25E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.85457345 -15.3888241935 3.05E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.74009463 -15.4159972716 -2.72E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.75224108 -15.3967009611 1.93E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.86658991 -15.4192691302 -2.26E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.85454117 -15.3887866389 3.05E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.74017707 -15.4159816022 -2.72E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.75229850 -15.3966784917 1.93E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.86659360 -15.4192595465 -2.26E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.85451946 -15.3887783732 3.05E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.74006191 -15.4159778034 -2.72E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.75216152 -15.3966871683 1.93E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.86662888 -15.4192629919 -2.26E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.85452231 -15.3887808282 3.05E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.74005312 -15.4159788381 -2.72E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.75215488 -15.3966889212 1.93E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0542471576 -0.0542471576
- Core density on regular grids: 8.0946631602 0.0946631602
- Total charge density on r-space grids: 0.0404160026
- Total charge density g-space grids: 0.0404160026
-
- Overlap energy of the core charge distribution: 0.00000000000440
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.95446085839413
- Hartree energy: 19.40041313620181
- Exchange-correlation energy: -3.91867236987428
-
- Total energy: -15.39668892118878
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.328125876990617
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -0.36746269 0.49014715 20.94349585
- 2 2 H -0.73170022 3.09122611 -3.23593567
- 3 2 H 1.95846229 -2.96451546 -2.99028362
- SUM OF ATOMIC FORCES 0.85929938 0.61685780 14.71727656 14.75524105
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 5
- TIME [fs] = 0.500000
- CONSERVED QUANTITY [hartree] = -0.136222118638E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.24
- ENERGY DRIFT PER ATOM [K] = 0.561289587067E+04 -0.578881123565E+04
- POTENTIAL ENERGY[hartree] = -0.153281258770E+02 -0.155146826740E+02
- KINETIC ENERGY [hartree] = 0.167647533629E+01 0.177362081247E+01
- TEMPERATURE [K] = 176462.803 186688.163
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 3.39523869 -13.7650177237 -1.38E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.42805946 -14.1435353995 -3.79E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.93982486 -14.2543534763 -1.11E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 1.22192395 -14.2848489991 -3.05E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.99659044 -14.3414976031 -5.66E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 1.12371195 -14.3369636620 4.53E-03
- 7 P_Mix/Diag. 0.40E+00 0.0 1.02637989 -14.3741001888 -3.71E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 1.08314638 -14.3564093615 1.77E-02
- 9 P_Mix/Diag. 0.40E+00 0.0 1.04742778 -14.3860456056 -2.96E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 1.06915610 -14.3633973609 2.26E-02
- 11 P_Mix/Diag. 0.40E+00 0.0 1.05535649 -14.3903216485 -2.69E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 1.06343552 -14.3659495222 2.44E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 1.05857789 -14.3918742941 -2.59E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 1.06149304 -14.3668659435 2.50E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 1.05970456 -14.3924312326 -2.56E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 1.06075594 -14.3671985555 2.52E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 1.06012801 -14.3926327664 -2.54E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 1.06050308 -14.3673181106 2.53E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 1.06027558 -14.3927051663 -2.54E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 1.06040979 -14.3673613793 2.53E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 1.06032964 -14.3927313186 -2.54E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 1.06037742 -14.3673769469 2.54E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 1.06034858 -14.3927407234 -2.54E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 1.06036564 -14.3673825720 2.54E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 1.06035544 -14.3927441170 -2.54E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 1.06036152 -14.3673845970 2.54E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 1.06035786 -14.3927453382 -2.54E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 1.06036003 -14.3673853280 2.54E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 1.06035873 -14.3927457785 -2.54E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 1.06035950 -14.3673855913 2.54E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 1.06035904 -14.3927459371 -2.54E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 1.06035931 -14.3673856862 2.54E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 1.06035915 -14.3927459942 -2.54E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 1.06035925 -14.3673857204 2.54E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 1.06035919 -14.3927460148 -2.54E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 1.06035922 -14.3673857328 2.54E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 1.06035920 -14.3927460222 -2.54E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 1.06035922 -14.3673857372 2.54E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 1.06035921 -14.3927460249 -2.54E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 1.06035921 -14.3673857388 2.54E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 1.06035921 -14.3927460258 -2.54E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 1.06035921 -14.3673857394 2.54E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 1.06035921 -14.3927460262 -2.54E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 1.06035921 -14.3673857396 2.54E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 1.06035921 -14.3927460263 -2.54E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 1.06035921 -14.3673857397 2.54E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 1.06035921 -14.3927460263 -2.54E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 1.06035921 -14.3673857397 2.54E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 1.06035921 -14.3927460263 -2.54E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 1.06035921 -14.3673857397 2.54E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0393827658 -0.0393827658
- Core density on regular grids: 8.1611410214 0.1611410214
- Total charge density on r-space grids: 0.1217582556
- Total charge density g-space grids: 0.1217582556
-
- Overlap energy of the core charge distribution: 0.00000000000087
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.74867739453622
- Hartree energy: 20.60122044959548
- Exchange-correlation energy: -3.88439303793837
-
- Total energy: -14.36738573972064
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.258854887614191
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -0.64124223 0.78489700 27.23346814
- 2 2 H -1.47050023 3.02648580 -3.44720758
- 3 2 H 3.11407270 -2.90709008 -2.75798789
- SUM OF ATOMIC FORCES 1.00233025 0.90429272 21.02827266 21.07156051
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 6
- TIME [fs] = 0.600000
- CONSERVED QUANTITY [hartree] = -0.135289957570E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.27
- ENERGY DRIFT PER ATOM [K] = 0.154246569791E+05 -0.225323319986E+04
- POTENTIAL ENERGY[hartree] = -0.142588548876E+02 -0.153053780429E+02
- KINETIC ENERGY [hartree] = 0.692327922263E+00 0.159340533077E+01
- TEMPERATURE [K] = 72873.202 167719.002
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.78099753 -14.1958385676 -1.42E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.97350912 -14.1811743927 1.47E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.91832395 -14.1971732744 -1.60E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.94566123 -14.1763196421 2.09E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.79554931 -14.1971233035 -2.08E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.82475537 -14.1834462585 1.37E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.88170399 -14.2012918050 -1.78E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.89236164 -14.1799649060 2.13E-02
- 9 P_Mix/Diag. 0.40E+00 0.0 0.82197613 -14.1996991276 -1.97E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.82619048 -14.1838448797 1.59E-02
- 11 P_Mix/Diag. 0.40E+00 0.0 0.87916535 -14.2017263155 -1.79E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.88042548 -14.1807931946 2.09E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.83057631 -14.2002011748 -1.94E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.83125008 -14.1836438989 1.66E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.87473057 -14.2016530427 -1.80E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.87481397 -14.1811471024 2.05E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.83565370 -14.2003917828 -1.92E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.83586434 -14.1833943433 1.70E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.87082031 -14.2015314985 -1.81E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.87077281 -14.1813850539 2.01E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.83945003 -14.2005148358 -1.91E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.83957449 -14.1831837949 1.73E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.86765195 -14.2014263733 -1.82E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.86759622 -14.1815689534 1.99E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.84243122 -14.2006090244 -1.90E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.84252200 -14.1830148041 1.76E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.86510637 -14.2013415606 -1.83E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.86505669 -14.1817155502 1.96E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.84480124 -14.2006838689 -1.90E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.84487068 -14.1828797709 1.78E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.86305861 -14.2012736477 -1.84E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.86301622 -14.1818333088 1.94E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.84669519 -14.2007438830 -1.89E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.84674912 -14.1827716502 1.80E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.86140853 -14.2012191950 -1.84E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.86137293 -14.1819281544 1.93E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.84821336 -14.2007921572 -1.89E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.84825558 -14.1826848823 1.81E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.86007742 -14.2011754499 -1.85E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.86004780 -14.1820046418 1.92E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.84943277 -14.2008310482 -1.88E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.84946604 -14.1826151324 1.82E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.85900294 -14.2011402548 -1.85E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.85897844 -14.1820663665 1.91E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.85041360 -14.2008624078 -1.88E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.85043993 -14.1825589962 1.83E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.85813530 -14.2011119096 -1.86E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.85811515 -14.1821161963 1.90E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.85120328 -14.2008877079 -1.88E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.85122420 -14.1825137791 1.84E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0279749342 -0.0279749342
- Core density on regular grids: 8.1284031238 0.1284031238
- Total charge density on r-space grids: 0.1004281895
- Total charge density g-space grids: 0.1004281895
-
- Overlap energy of the core charge distribution: 0.00000000000054
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.54439848913102
- Hartree energy: 20.96548971565919
- Exchange-correlation energy: -3.85951143794698
-
- Total energy: -14.18251377907106
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.103788605029408
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -0.95136125 1.19585229 28.47000975
- 2 2 H -2.41726775 2.72736860 -3.34441025
- 3 2 H 2.13698729 -2.27244644 -2.27651280
- SUM OF ATOMIC FORCES -1.23164171 1.65077446 22.84908669 22.94172531
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 7
- TIME [fs] = 0.700000
- CONSERVED QUANTITY [hartree] = -0.135784407547E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.30
- ENERGY DRIFT PER ATOM [K] = 0.102201647276E+05 -0.471319210215E+03
- POTENTIAL ENERGY[hartree] = -0.141037886050E+02 -0.151337224089E+02
- KINETIC ENERGY [hartree] = 0.483434093199E+00 0.143483801112E+01
- TEMPERATURE [K] = 50885.410 151028.489
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.73454141 -14.5781938047 -1.46E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.72534162 -14.6004275863 -2.22E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.35199257 -14.6293987602 -2.90E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.36926832 -14.6403243983 -1.09E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.48131713 -14.6522600466 -1.19E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.49541290 -14.6449359526 7.32E-03
- 7 P_Mix/Diag. 0.40E+00 0.0 0.43023846 -14.6553954363 -1.05E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.44051515 -14.6502011342 5.19E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.46256775 -14.6584733952 -8.27E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.46419170 -14.6502639847 8.21E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.44670676 -14.6586093208 -8.35E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.44829556 -14.6514002820 7.21E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.45780430 -14.6592387680 -7.84E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.45769042 -14.6511111530 8.13E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.45114070 -14.6591017159 -7.99E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.45150854 -14.6514528866 7.65E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.45552290 -14.6592842671 -7.83E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.45538662 -14.6512918842 7.99E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.45276689 -14.6592022565 -7.91E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.45288690 -14.6514155857 7.79E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.45454205 -14.6592672163 -7.85E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.45447650 -14.6513441450 7.92E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.45341265 -14.6592302871 -7.89E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.45345832 -14.6513925649 7.84E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.45413593 -14.6592555519 -7.86E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.45410805 -14.6513626398 7.89E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.45367434 -14.6592400182 -7.88E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.45369261 -14.6513821318 7.86E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.45396947 -14.6592501667 -7.87E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.45395796 -14.6513698132 7.88E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.45378097 -14.6592437640 -7.87E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.45378838 -14.6513777343 7.87E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.45390144 -14.6592478851 -7.87E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.45389672 -14.6513726914 7.88E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.45382447 -14.6592452629 -7.87E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.45382749 -14.6513759205 7.87E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.45387365 -14.6592469425 -7.87E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.45387173 -14.6513738597 7.87E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.45384223 -14.6592458708 -7.87E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.45384346 -14.6513751774 7.87E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.45386231 -14.6592465562 -7.87E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.45386152 -14.6513743358 7.87E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.45384948 -14.6592461185 -7.87E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.45384998 -14.6513748737 7.87E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.45385768 -14.6592463982 -7.87E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.45385736 -14.6513745300 7.87E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.45385244 -14.6592462195 -7.87E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.45385264 -14.6513747496 7.87E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.45385579 -14.6592463337 -7.87E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.45385565 -14.6513746093 7.87E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0261094893 -0.0261094893
- Core density on regular grids: 8.0487600878 0.0487600878
- Total charge density on r-space grids: 0.0226505985
- Total charge density g-space grids: 0.0226505985
-
- Overlap energy of the core charge distribution: 0.00000000000102
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.50173198057445
- Hartree energy: 20.54908148667536
- Exchange-correlation energy: -3.86929753066808
-
- Total energy: -14.65137460933210
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.608961622920422
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -1.43854381 1.68393329 28.32527369
- 2 2 H -2.67210279 2.43180087 -2.81047506
- 3 2 H -1.48313240 -2.21377950 -2.35142326
- SUM OF ATOMIC FORCES -5.59377901 1.90195466 23.16337537 23.90501524
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 8
- TIME [fs] = 0.800000
- CONSERVED QUANTITY [hartree] = -0.136383127868E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.48 0.32
- ENERGY DRIFT PER ATOM [K] = 0.391814144072E+04 0.773633711514E+02
- POTENTIAL ENERGY[hartree] = -0.146089616229E+02 -0.150681273107E+02
- KINETIC ENERGY [hartree] = 0.923169790545E+00 0.137087948355E+01
- TEMPERATURE [K] = 97171.205 144296.329
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.03651653 -15.5332677389 -1.55E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.69542428 -15.5055882234 2.77E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.19658515 -15.5264801841 -2.09E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.12265193 -15.5374342240 -1.10E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.18833826 -15.5435778347 -6.14E-03
- 6 P_Mix/Diag. 0.40E+00 0.0 0.21494185 -15.5453319989 -1.75E-03
- 7 P_Mix/Diag. 0.40E+00 0.0 0.33058947 -15.5476110253 -2.28E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.35169950 -15.5423299901 5.28E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.27045406 -15.5461127767 -3.78E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.26969543 -15.5447995002 1.31E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.29872139 -15.5474406865 -2.64E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.30214913 -15.5442982857 3.14E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.28958435 -15.5471862052 -2.89E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.28935932 -15.5446463620 2.54E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.29333622 -15.5473770045 -2.73E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.29377121 -15.5445808235 2.80E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.29210731 -15.5473440625 -2.76E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.29206994 -15.5446272661 2.72E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.29260245 -15.5473695775 -2.74E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.29265817 -15.5446185648 2.75E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.29243879 -15.5473652074 -2.75E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.29243328 -15.5446247023 2.74E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.29250417 -15.5473685794 -2.74E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.29251139 -15.5446235417 2.75E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.29248243 -15.5473679958 -2.74E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.29248166 -15.5446243510 2.74E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.29249107 -15.5473684403 -2.74E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.29249202 -15.5446241960 2.74E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.29248819 -15.5473683622 -2.74E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.29248808 -15.5446243027 2.74E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.29248933 -15.5473684208 -2.74E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.29248945 -15.5446242820 2.74E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.29248895 -15.5473684103 -2.74E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.29248893 -15.5446242960 2.74E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.29248910 -15.5473684180 -2.74E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.29248912 -15.5446242932 2.74E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.29248905 -15.5473684166 -2.74E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.29248905 -15.5446242951 2.74E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.29248907 -15.5473684177 -2.74E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.29248907 -15.5446242947 2.74E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.29248906 -15.5473684175 -2.74E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.29248906 -15.5446242950 2.74E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.29248907 -15.5473684176 -2.74E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.29248907 -15.5446242949 2.74E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.29248906 -15.5473684176 -2.74E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.29248906 -15.5446242949 2.74E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.29248906 -15.5473684176 -2.74E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.29248906 -15.5446242949 2.74E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.29248906 -15.5473684176 -2.74E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.29248906 -15.5446242949 2.74E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0357885739 -0.0357885739
- Core density on regular grids: 7.9518346692 -0.0481653308
- Total charge density on r-space grids: -0.0839539047
- Total charge density g-space grids: -0.0839539047
-
- Overlap energy of the core charge distribution: 0.00000000000518
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.67662944673959
- Hartree energy: 19.52746207463596
- Exchange-correlation energy: -3.91582527041293
-
- Total energy: -15.54462429494704
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.526386326059464
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -2.01289785 2.23979793 26.03654250
- 2 2 H -0.98071934 1.71490301 -1.13985716
- 3 2 H -2.44436593 -2.48575570 -2.58550486
- SUM OF ATOMIC FORCES -5.43798312 1.46894524 22.31118048 23.01126322
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 9
- TIME [fs] = 0.900000
- CONSERVED QUANTITY [hartree] = -0.136841445480E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.41 0.33
- ENERGY DRIFT PER ATOM [K] = -0.906027969301E+03 -0.319023333433E+02
- POTENTIAL ENERGY[hartree] = -0.155263863261E+02 -0.151190449791E+02
- KINETIC ENERGY [hartree] = 0.178308033604E+01 0.141667957827E+01
- TEMPERATURE [K] = 187683.855 149117.165
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.74907688 -16.5295548467 -1.65E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.55068595 -16.5037219712 2.58E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.17071293 -16.5228176579 -1.91E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.08410311 -16.5316156239 -8.80E-03
- 5 DIIS/Diag. 0.54E-02 0.0 0.05428339 -16.5364743112 -4.86E-03
- 6 DIIS/Diag. 0.37E-01 0.0 0.07186926 -16.5419185239 -5.44E-03
- 7 DIIS/Diag. 0.15E-01 0.0 0.01482365 -16.5431285286 -1.21E-03
- 8 DIIS/Diag. 0.28E-01 0.0 0.03379735 -16.5425622431 5.66E-04
- 9 DIIS/Diag. 0.86E-03 0.0 0.00116127 -16.5433684090 -8.06E-04
- 10 DIIS/Diag. 0.40E-03 0.0 0.00080217 -16.5433688573 -4.48E-07
- 11 DIIS/Diag. 0.14E-03 0.0 0.00022815 -16.5433689807 -1.23E-07
- 12 DIIS/Diag. 0.11E-04 0.0 0.00003504 -16.5433690021 -2.14E-08
-
- *** SCF run converged in 12 steps ***
-
-
- Electronic density on regular grids: -8.0501349168 -0.0501349168
- Core density on regular grids: 7.8889193107 -0.1110806893
- Total charge density on r-space grids: -0.1612156061
- Total charge density g-space grids: -0.1612156061
-
- Overlap energy of the core charge distribution: 0.00000000004821
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.97593816849283
- Hartree energy: 18.31940076296640
- Exchange-correlation energy: -4.00581738765297
-
- Total energy: -16.54336900206037
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -16.543369001998599
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -2.74713226 2.97186161 17.03006460
- 2 2 H 1.08084788 0.82465104 0.61053748
- 3 2 H -1.30179315 -1.63350169 -1.16070237
- SUM OF ATOMIC FORCES -2.96807752 2.16301096 16.47989971 16.88416995
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 10
- TIME [fs] = 1.000000
- CONSERVED QUANTITY [hartree] = -0.137723784483E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.13 0.31
- ENERGY DRIFT PER ATOM [K] = -0.101933709022E+05 -0.104804919023E+04
- POTENTIAL ENERGY[hartree] = -0.165433690020E+02 -0.152614773814E+02
- KINETIC ENERGY [hartree] = 0.268971179281E+01 0.154398279972E+01
- TEMPERATURE [K] = 283114.265 162516.875
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.51195682 -16.7024715499 -1.67E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.15446830 -16.7391709695 -3.67E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.10069426 -16.7546328585 -1.55E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.05893786 -16.7633434336 -8.71E-03
- 5 DIIS/Diag. 0.28E-02 0.0 0.03606296 -16.7684764471 -5.13E-03
- 6 DIIS/Diag. 0.24E-02 0.0 0.00341102 -16.7760933776 -7.62E-03
- 7 DIIS/Diag. 0.68E-02 0.0 0.00435742 -16.7760783951 1.50E-05
- 8 DIIS/Diag. 0.64E-03 0.0 0.00129083 -16.7760944379 -1.60E-05
- 9 DIIS/Diag. 0.95E-04 0.0 0.00006341 -16.7760951146 -6.77E-07
-
- *** SCF run converged in 9 steps ***
-
-
- Electronic density on regular grids: -8.0583401410 -0.0583401410
- Core density on regular grids: 7.9451487678 -0.0548512322
- Total charge density on r-space grids: -0.1131913732
- Total charge density g-space grids: -0.1131913732
-
- Overlap energy of the core charge distribution: 0.00000000049865
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.20961521745006
- Hartree energy: 17.92320028661547
- Exchange-correlation energy: -4.07602007321137
-
- Total energy: -16.77609511456203
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -16.776095117451888
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -3.60822453 4.03291231 -0.40964316
- 2 2 H 1.97475388 -0.91140473 1.91909396
- 3 2 H -0.44675587 0.39444869 1.16346973
- SUM OF ATOMIC FORCES -2.08022653 3.51595627 2.67292053 4.88198679
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 11
- TIME [fs] = 1.100000
- CONSERVED QUANTITY [hartree] = -0.138057563932E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.11 0.29
- ENERGY DRIFT PER ATOM [K] = -0.137066738370E+05 -0.219883324903E+04
- POTENTIAL ENERGY[hartree] = -0.167760951175E+02 -0.153991699028E+02
- KINETIC ENERGY [hartree] = 0.285678148161E+01 0.166332813444E+01
- TEMPERATURE [K] = 300699.722 175078.952
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.44619681 -15.8779278073 -1.59E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.26165835 -15.8971738704 -1.92E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.15558192 -15.9072762834 -1.01E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.09256830 -15.9130966379 -5.82E-03
- 5 DIIS/Diag. 0.18E-02 0.0 0.05457812 -15.9165367099 -3.44E-03
- 6 DIIS/Diag. 0.27E-03 0.0 0.00045327 -15.9216525743 -5.12E-03
- 7 DIIS/Diag. 0.17E-03 0.0 0.00064867 -15.9216525695 4.89E-09
- 8 DIIS/Diag. 0.18E-03 0.0 0.00033398 -15.9216525660 3.43E-09
- 9 DIIS/Diag. 0.52E-05 0.0 0.00001043 -15.9216526057 -3.97E-08
-
- *** SCF run converged in 9 steps ***
-
-
- Electronic density on regular grids: -8.0477758417 -0.0477758417
- Core density on regular grids: 8.0777970872 0.0777970872
- Total charge density on r-space grids: 0.0300212455
- Total charge density g-space grids: 0.0300212455
-
- Overlap energy of the core charge distribution: 0.00000000342966
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.30077494402718
- Hartree energy: 18.74462588428153
- Exchange-correlation energy: -4.13416289151529
-
- Total energy: -15.92165260569177
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.921652605718236
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -5.40578744 5.94315400 -17.11528394
- 2 2 H 1.65487204 -2.83872317 2.46770912
- 3 2 H 0.53562441 2.52276572 2.61372377
- SUM OF ATOMIC FORCES -3.21529099 5.62719654 -12.03385105 13.66810185
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 12
- TIME [fs] = 1.200000
- CONSERVED QUANTITY [hartree] = -0.137212001538E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.10 0.28
- ENERGY DRIFT PER ATOM [K] = -0.480643493670E+04 -0.241613338967E+04
- POTENTIAL ENERGY[hartree] = -0.159216526057E+02 -0.154427101281E+02
- KINETIC ENERGY [hartree] = 0.205385469083E+01 0.169587201414E+01
- TEMPERATURE [K] = 216185.081 178504.463
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.71052584 -14.9952747190 -1.50E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.29898906 -15.0039975205 -8.72E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.13908130 -15.0085222614 -4.52E-03
- 4 P_Mix/Diag. 0.40E+00 0.0 0.06756010 -15.0111127873 -2.59E-03
- 5 DIIS/Diag. 0.16E-02 0.0 0.03042124 -15.0126413886 -1.53E-03
- 6 DIIS/Diag. 0.16E-03 0.0 0.00058572 -15.0149148998 -2.27E-03
- 7 DIIS/Diag. 0.71E-04 0.0 0.00028613 -15.0149149112 -1.14E-08
- 8 DIIS/Diag. 0.11E-04 0.0 0.00006166 -15.0149149162 -5.07E-09
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0298694736 -0.0298694736
- Core density on regular grids: 8.1580385132 0.1580385132
- Total charge density on r-space grids: 0.1281690396
- Total charge density g-space grids: 0.1281690396
-
- Overlap energy of the core charge distribution: 0.00000001025904
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.19639740155332
- Hartree energy: 19.77827643705633
- Exchange-correlation energy: -4.15669821919155
-
- Total energy: -15.01491491623770
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.014914916301644
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -8.39322826 8.99674898 -24.56749356
- 2 2 H 0.48726425 -3.39312273 2.38756801
- 3 2 H 1.99906527 3.08170267 2.68287974
- SUM OF ATOMIC FORCES -5.90689873 8.68532892 -19.49704581 22.14635831
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 13
- TIME [fs] = 1.300000
- CONSERVED QUANTITY [hartree] = -0.136537325983E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.09 0.26
- ENERGY DRIFT PER ATOM [K] = 0.229507959297E+04 -0.205373239100E+04
- POTENTIAL ENERGY[hartree] = -0.150149149163E+02 -0.154098028041E+02
- KINETIC ENERGY [hartree] = 0.119047043567E+01 0.165699496964E+01
- TEMPERATURE [K] = 125306.794 174412.334
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.29200848 -14.9931769509 -1.50E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.13811503 -14.9951149626 -1.94E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.07388437 -14.9962371231 -1.12E-03
- 4 DIIS/Diag. 0.77E-03 0.0 0.03764316 -14.9969006098 -6.63E-04
- 5 DIIS/Diag. 0.31E-03 0.0 0.00355310 -14.9978860659 -9.85E-04
- 6 DIIS/Diag. 0.14E-02 0.0 0.00437199 -14.9978843096 1.76E-06
- 7 DIIS/Diag. 0.29E-04 0.0 0.00012059 -14.9978861547 -1.85E-06
- 8 DIIS/Diag. 0.42E-05 0.0 0.00001411 -14.9978861556 -8.67E-10
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0183943846 -0.0183943846
- Core density on regular grids: 8.1339086392 0.1339086392
- Total charge density on r-space grids: 0.1155142547
- Total charge density g-space grids: 0.1155142547
-
- Overlap energy of the core charge distribution: 0.00000001178106
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.03524810878877
- Hartree energy: 19.94635164014736
- Exchange-correlation energy: -4.14659537041652
-
- Total energy: -14.99788615561416
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.997886155627256
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -12.31512401 12.93010343 -25.14918582
- 2 2 H -0.85978022 -3.34688595 2.37276648
- 3 2 H 2.88217750 2.68741988 2.21943736
- SUM OF ATOMIC FORCES -10.29272673 12.27063736 -20.55698199 26.05951406
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 14
- TIME [fs] = 1.400000
- CONSERVED QUANTITY [hartree] = -0.136441023625E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.08 0.25
- ENERGY DRIFT PER ATOM [K] = 0.330874103925E+04 -0.167069857456E+04
- POTENTIAL ENERGY[hartree] = -0.149978861556E+02 -0.153803801863E+02
- KINETIC ENERGY [hartree] = 0.116442118643E+01 0.162181112798E+01
- TEMPERATURE [K] = 122564.897 170708.946
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.14628798 -16.0353923478 -1.60E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.06138883 -16.0359896146 -5.97E-04
- 3 DIIS/Diag. 0.16E-02 0.0 0.02886468 -16.0363212541 -3.32E-04
- 4 DIIS/Diag. 0.12E-02 0.0 0.00988429 -16.0368022788 -4.81E-04
- 5 DIIS/Diag. 0.20E-02 0.0 0.00928964 -16.0368007382 1.54E-06
- 6 DIIS/Diag. 0.11E-02 0.0 0.00330240 -16.0368025698 -1.83E-06
- 7 DIIS/Diag. 0.13E-04 0.0 0.00002279 -16.0368033816 -8.12E-07
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0155775014 -0.0155775014
- Core density on regular grids: 8.0202172225 0.0202172225
- Total charge density on r-space grids: 0.0046397211
- Total charge density g-space grids: 0.0046397211
-
- Overlap energy of the core charge distribution: 0.00000000526057
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.88561254615851
- Hartree energy: 19.02586950375455
- Exchange-correlation energy: -4.11539489086982
-
- Total energy: -16.03680338161103
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -16.036803381658579
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -16.24114194 16.74926463 -23.06192370
- 2 2 H -1.90657413 -2.56568960 2.39432409
- 3 2 H 0.85920946 2.15205626 1.84087961
- SUM OF ATOMIC FORCES -17.28850661 16.33563130 -18.82672000 30.33464516
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 15
- TIME [fs] = 1.500000
- CONSERVED QUANTITY [hartree] = -0.136806283182E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.07 0.24
- ENERGY DRIFT PER ATOM [K] = -0.535915901062E+03 -0.159504639632E+04
- POTENTIAL ENERGY[hartree] = -0.160368033817E+02 -0.154241417327E+02
- KINETIC ENERGY [hartree] = 0.213902049556E+01 0.165629175249E+01
- TEMPERATURE [K] = 225149.481 174338.315
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.31269157 -17.7480785048 -1.77E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.13587777 -17.7499523766 -1.87E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.07936971 -17.7510322100 -1.08E-03
- 4 DIIS/Diag. 0.13E-02 0.0 0.04706788 -17.7516661645 -6.34E-04
- 5 DIIS/Diag. 0.63E-03 0.0 0.00562972 -17.7526048283 -9.39E-04
- 6 DIIS/Diag. 0.29E-02 0.0 0.00696491 -17.7525987877 6.04E-06
- 7 DIIS/Diag. 0.45E-04 0.0 0.00016288 -17.7526051223 -6.33E-06
- 8 DIIS/Diag. 0.23E-04 0.0 0.00005867 -17.7526051230 -7.24E-10
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0193675135 -0.0193675135
- Core density on regular grids: 7.8914689259 -0.1085310741
- Total charge density on r-space grids: -0.1278985876
- Total charge density g-space grids: -0.1278985876
-
- Overlap energy of the core charge distribution: 0.00000000111014
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.73510398786920
- Hartree energy: 17.42186707139863
- Exchange-correlation energy: -4.07668563749006
-
- Total energy: -17.75260512302693
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.752605123373762
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -18.20683093 18.06349969 -19.40268213
- 2 2 H -1.91361635 -0.49103611 1.83935478
- 3 2 H -1.86385547 1.89469619 1.95317684
- SUM OF ATOMIC FORCES -21.98430275 19.46715978 -15.61015051 33.25592693
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 16
- TIME [fs] = 1.600000
- CONSERVED QUANTITY [hartree] = -0.137035774572E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.09 0.23
- ENERGY DRIFT PER ATOM [K] = -0.295150132553E+04 -0.167982482940E+04
- POTENTIAL ENERGY[hartree] = -0.177526051234E+02 -0.155696706946E+02
- KINETIC ENERGY [hartree] = 0.377740318804E+01 0.178886121721E+01
- TEMPERATURE [K] = 397602.721 188292.340
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.25049840 -19.7098481941 -1.97E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.11932430 -19.7128672785 -3.02E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.05989114 -19.7145241028 -1.66E-03
- 4 DIIS/Diag. 0.19E-02 0.0 0.03363195 -19.7154917261 -9.68E-04
- 5 DIIS/Diag. 0.12E-02 0.0 0.00445989 -19.7169235423 -1.43E-03
- 6 DIIS/Diag. 0.53E-02 0.0 0.00542544 -19.7169091231 1.44E-05
- 7 DIIS/Diag. 0.64E-04 0.0 0.00012496 -19.7169241686 -1.50E-05
- 8 DIIS/Diag. 0.53E-04 0.0 0.00006096 -19.7169241698 -1.21E-09
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0261352774 -0.0261352774
- Core density on regular grids: 7.7907191073 -0.2092808927
- Total charge density on r-space grids: -0.2354161701
- Total charge density g-space grids: -0.2354161701
-
- Overlap energy of the core charge distribution: 0.00000000014313
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.51733972210448
- Hartree energy: 15.62668900496469
- Exchange-correlation energy: -4.02806235107594
-
- Total energy: -19.71692416977848
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.716924171322045
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -15.61651196 13.59333727 -14.32718168
- 2 2 H -0.62089920 1.03685783 0.65036189
- 3 2 H -1.68613444 0.78624346 1.78144981
- SUM OF ATOMIC FORCES -17.92354561 15.41643857 -11.89536998 26.46544714
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 17
- TIME [fs] = 1.700000
- CONSERVED QUANTITY [hartree] = -0.137769626795E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.09 0.22
- ENERGY DRIFT PER ATOM [K] = -0.106758989012E+05 -0.220900565715E+04
- POTENTIAL ENERGY[hartree] = -0.197169241713E+02 -0.158136267815E+02
- KINETIC ENERGY [hartree] = 0.556998008256E+01 0.201127997400E+01
- TEMPERATURE [K] = 586286.166 211703.742
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.21679733 -20.9570715295 -2.10E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.11999380 -20.9606373588 -3.57E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.07244865 -20.9627240568 -2.09E-03
- 4 DIIS/Diag. 0.85E-02 0.0 0.03293807 -20.9639706576 -1.25E-03
- 5 DIIS/Diag. 0.11E-02 0.0 0.00389627 -20.9658479125 -1.88E-03
- 6 DIIS/Diag. 0.33E-02 0.0 0.00561422 -20.9658412658 6.65E-06
- 7 DIIS/Diag. 0.13E-03 0.0 0.00016741 -20.9658487457 -7.48E-06
- 8 DIIS/Diag. 0.31E-04 0.0 0.00003441 -20.9658487531 -7.40E-09
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0322443759 -0.0322443759
- Core density on regular grids: 7.7878718265 -0.2121281735
- Total charge density on r-space grids: -0.2443725493
- Total charge density g-space grids: -0.2443725493
-
- Overlap energy of the core charge distribution: 0.00000000001291
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.30923401994927
- Hartree energy: 14.53349774966622
- Exchange-correlation energy: -3.97568997681771
-
- Total energy: -20.96584875310414
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.965848753433768
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -7.03265106 3.19975938 -8.55600886
- 2 2 H 1.36055642 1.80649444 -1.01383694
- 3 2 H -0.60059088 -1.07167970 0.36332326
- SUM OF ATOMIC FORCES -6.27268553 3.93457413 -9.20652254 11.81471602
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 18
- TIME [fs] = 1.800000
- CONSERVED QUANTITY [hartree] = -0.138535096028E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.09 0.21
- ENERGY DRIFT PER ATOM [K] = -0.187330914863E+05 -0.312701042544E+04
- POTENTIAL ENERGY[hartree] = -0.209658487534E+02 -0.160998613355E+02
- KINETIC ENERGY [hartree] = 0.659188638826E+01 0.226575810812E+01
- TEMPERATURE [K] = 693850.201 238489.656
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.38071207 -20.6117209244 -2.06E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.18182399 -20.6163746175 -4.65E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.16342313 -20.6196991032 -3.32E-03
- 4 P_Mix/Diag. 0.40E+00 0.0 0.08687608 -20.6220519923 -2.35E-03
- 5 DIIS/Diag. 0.29E-01 0.0 0.03224712 -20.6236509207 -1.60E-03
- 6 DIIS/Diag. 0.61E-03 0.0 0.00203857 -20.6266243121 -2.97E-03
- 7 DIIS/Diag. 0.80E-03 0.0 0.00142911 -20.6266241895 1.23E-07
- 8 DIIS/Diag. 0.13E-03 0.0 0.00021430 -20.6266245811 -3.92E-07
- 9 DIIS/Diag. 0.53E-04 0.0 0.00004422 -20.6266245856 -4.49E-09
-
- *** SCF run converged in 9 steps ***
-
-
- Electronic density on regular grids: -8.0327595974 -0.0327595974
- Core density on regular grids: 7.8923226144 -0.1076773856
- Total charge density on r-space grids: -0.1404369830
- Total charge density g-space grids: -0.1404369830
-
- Overlap energy of the core charge distribution: 0.00000000000108
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.27609303371252
- Hartree energy: 14.87771996279870
- Exchange-correlation energy: -3.94754703615353
-
- Total energy: -20.62662458555607
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.626624586708179
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 5.34092851 -7.54021815 -1.84566387
- 2 2 H 2.50161806 2.49008670 -2.64522794
- 3 2 H 0.67336046 -2.31007648 -1.78440755
- SUM OF ATOMIC FORCES 8.51590704 -7.36020793 -6.27529936 12.88692033
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 19
- TIME [fs] = 1.900000
- CONSERVED QUANTITY [hartree] = -0.138167710758E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.10 0.21
- ENERGY DRIFT PER ATOM [K] = -0.148660596758E+05 -0.374485512283E+04
- POTENTIAL ENERGY[hartree] = -0.206266245867E+02 -0.163381120329E+02
- KINETIC ENERGY [hartree] = 0.610540928240E+01 0.246784501203E+01
- TEMPERATURE [K] = 642644.489 259760.963
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.47970685 -19.1876871282 -1.92E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.13578588 -19.1910564482 -3.37E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.14557333 -19.1931446737 -2.09E-03
- 4 P_Mix/Diag. 0.40E+00 0.0 0.05189136 -19.1944944275 -1.35E-03
- 5 DIIS/Diag. 0.17E-01 0.0 0.02620542 -19.1953609597 -8.67E-04
- 6 DIIS/Diag. 0.38E-03 0.0 0.00285643 -19.1968303298 -1.47E-03
- 7 DIIS/Diag. 0.56E-03 0.0 0.00224356 -19.1968303283 1.52E-09
- 8 DIIS/Diag. 0.36E-03 0.0 0.00079648 -19.1968304566 -1.28E-07
- 9 DIIS/Diag. 0.45E-04 0.0 0.00003388 -19.1968305107 -5.41E-08
-
- *** SCF run converged in 9 steps ***
-
-
- Electronic density on regular grids: -8.0303001752 -0.0303001752
- Core density on regular grids: 7.9867597104 -0.0132402896
- Total charge density on r-space grids: -0.0435404648
- Total charge density g-space grids: -0.0435404648
-
- Overlap energy of the core charge distribution: 0.00000000000012
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.42743628384143
- Hartree energy: 16.15071689527822
- Exchange-correlation energy: -3.94209314392415
-
- Total energy: -19.19683051071921
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.196830511590797
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 14.63553079 -13.71787714 6.88475643
- 2 2 H 2.13842719 2.88443347 -3.14483975
- 3 2 H 2.13239190 -2.65395932 -2.66665966
- SUM OF ATOMIC FORCES 18.90634987 -13.48740299 1.07325702 23.24891365
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 20
- TIME [fs] = 2.000000
- CONSERVED QUANTITY [hartree] = -0.137363095894E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.10 0.20
- ENERGY DRIFT PER ATOM [K] = -0.639682716227E+04 -0.387745372480E+04
- POTENTIAL ENERGY[hartree] = -0.191968305116E+02 -0.164810479568E+02
- KINETIC ENERGY [hartree] = 0.458035570831E+01 0.257347054684E+01
- TEMPERATURE [K] = 482120.070 270878.919
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.23725318 -17.7385557543 -1.77E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.12752130 -17.7424539256 -3.90E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.06863265 -17.7446476699 -2.19E-03
- 4 DIIS/Diag. 0.64E-02 0.0 0.03470923 -17.7459324240 -1.28E-03
- 5 DIIS/Diag. 0.95E-03 0.0 0.00228343 -17.7478488607 -1.92E-03
- 6 DIIS/Diag. 0.62E-03 0.0 0.00163583 -17.7478492309 -3.70E-07
- 7 DIIS/Diag. 0.47E-03 0.0 0.00065304 -17.7478493196 -8.87E-08
- 8 DIIS/Diag. 0.34E-04 0.0 0.00005960 -17.7478495223 -2.03E-07
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0281870169 -0.0281870169
- Core density on regular grids: 7.9979295419 -0.0020704581
- Total charge density on r-space grids: -0.0302574750
- Total charge density g-space grids: -0.0302574750
-
- Overlap energy of the core charge distribution: 0.00000000000002
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.55536489833055
- Hartree energy: 17.45794158336256
- Exchange-correlation energy: -3.92826545803500
-
- Total energy: -17.74784952225671
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.747849523118866
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 17.50431972 -15.17272582 15.95082229
- 2 2 H 1.39462312 3.13569773 -3.11985162
- 3 2 H 1.94871406 -2.29837344 -2.28682554
- SUM OF ATOMIC FORCES 20.84765690 -14.33540154 10.54414513 27.40998964
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 21
- TIME [fs] = 2.100000
- CONSERVED QUANTITY [hartree] = -0.137075701276E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.10 0.20
- ENERGY DRIFT PER ATOM [K] = -0.337176268725E+04 -0.385337319920E+04
- POTENTIAL ENERGY[hartree] = -0.177478495231E+02 -0.165413718409E+02
- KINETIC ENERGY [hartree] = 0.302389046314E+01 0.259491911429E+01
- TEMPERATURE [K] = 318289.315 273136.557
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.43938422 -16.7374855271 -1.67E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.23548391 -16.7382337650 -7.48E-04
- 3 P_Mix/Diag. 0.40E+00 0.0 0.33747194 -16.7389308456 -6.97E-04
- 4 P_Mix/Diag. 0.40E+00 0.0 0.36262266 -16.7354904040 3.44E-03
- 5 P_Mix/Diag. 0.40E+00 0.0 0.41966836 -16.7358305602 -3.40E-04
- 6 P_Mix/Diag. 0.40E+00 0.0 0.44391935 -16.7298341323 6.00E-03
- 7 P_Mix/Diag. 0.40E+00 0.0 0.45592737 -16.7314764260 -1.64E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.46808759 -16.7256020124 5.87E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.46158653 -16.7286845282 -3.08E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.46582389 -16.7238625946 4.82E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.45925604 -16.7276880738 -3.83E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.46020206 -16.7235090901 4.18E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.45733562 -16.7275418965 -4.03E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.45738824 -16.7235610289 3.98E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.45674189 -16.7276008162 -4.04E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.45670049 -16.7236335511 3.97E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.45675336 -16.7276489961 -4.02E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.45675291 -16.7236606382 3.99E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.45686514 -16.7276633954 -4.00E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.45688283 -16.7236624039 4.00E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.45692817 -16.7276627104 -4.00E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.45694206 -16.7236585582 4.00E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.45694617 -16.7276597523 -4.00E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.45695246 -16.7236560153 4.00E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.45694651 -16.7276581513 -4.00E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.45694830 -16.7236551842 4.00E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.45694406 -16.7276577153 -4.00E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.45694425 -16.7236551147 4.00E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.45694277 -16.7276577194 -4.00E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.45694267 -16.7236552006 4.00E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.45694249 -16.7276577858 -4.00E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.45694243 -16.7236552551 4.00E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.45694255 -16.7276578192 -4.00E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.45694255 -16.7236552699 4.00E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.45694264 -16.7276578262 -4.00E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.45694265 -16.7236552688 4.00E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.45694267 -16.7276578243 -4.00E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.45694268 -16.7236552657 4.00E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.45694268 -16.7276578222 -4.00E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.45694268 -16.7236552642 4.00E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.45694268 -16.7276578213 -4.00E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.45694268 -16.7236552638 4.00E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.45694268 -16.7276578211 -4.00E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.45694268 -16.7236552639 4.00E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.45694268 -16.7276578211 -4.00E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.45694268 -16.7236552639 4.00E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.45694268 -16.7276578212 -4.00E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.45694268 -16.7236552640 4.00E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.45694268 -16.7276578212 -4.00E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.45694268 -16.7236552640 4.00E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0270533301 -0.0270533301
- Core density on regular grids: 7.9629669923 -0.0370330077
- Total charge density on r-space grids: -0.0640863378
- Total charge density g-space grids: -0.0640863378
-
- Overlap energy of the core charge distribution: 0.00000000000001
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.36723050192986
- Hartree energy: 18.58830257500061
- Exchange-correlation energy: -3.84629779498431
-
- Total energy: -16.72365526396867
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -16.673059771671056
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 16.58076167 -14.02304803 21.59446069
- 2 2 H 0.88847010 2.65540036 -2.83749669
- 3 2 H -0.89157837 -1.95320057 -2.04323323
- SUM OF ATOMIC FORCES 16.57765340 -13.32084823 16.71373077 27.04833426
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 22
- TIME [fs] = 2.200000
- CONSERVED QUANTITY [hartree] = -0.136383328083E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.21
- ENERGY DRIFT PER ATOM [K] = 0.391603401813E+04 -0.350021832569E+04
- POTENTIAL ENERGY[hartree] = -0.166730597717E+02 -0.165473576560E+02
- KINETIC ENERGY [hartree] = 0.192508413642E+01 0.256447206984E+01
- TEMPERATURE [K] = 202630.922 269931.755
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.85866754 -15.7725519929 -1.58E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.44938568 -15.9790365680 -2.06E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.42586032 -16.0760099968 -9.70E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.26656239 -16.1316803973 -5.57E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.33039066 -16.1674797624 -3.58E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.26302301 -16.1866474727 -1.92E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.31219036 -16.2002618045 -1.36E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.29192896 -16.2057240209 -5.46E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.31446529 -16.2114126208 -5.69E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.30916617 -16.2118257833 -4.13E-04
- 11 P_Mix/Diag. 0.40E+00 0.0 0.31859449 -16.2148565566 -3.03E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.31741074 -16.2135357851 1.32E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.32089392 -16.2157710709 -2.24E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.32066429 -16.2139257124 1.85E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.32175440 -16.2159613116 -2.04E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.32169932 -16.2139856814 1.98E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.32196348 -16.2159843820 -2.00E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.32193392 -16.2139866654 2.00E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.32196559 -16.2159827747 -2.00E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.32194441 -16.2139851158 2.00E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.32193156 -16.2159822964 -2.00E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.32191826 -16.2139863784 2.00E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.32190653 -16.2159836980 -2.00E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.32189946 -16.2139883742 2.00E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.32189400 -16.2159852703 -2.00E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.32189076 -16.2139898773 2.00E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.32188902 -16.2159863324 -2.00E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.32188772 -16.2139907247 2.00E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.32188743 -16.2159868943 -2.00E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.32188698 -16.2139911216 2.00E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.32188708 -16.2159871450 -2.00E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.32188694 -16.2139912812 2.00E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.32188706 -16.2159872412 -2.00E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.32188704 -16.2139913363 2.00E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.32188711 -16.2159872727 -2.00E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.32188711 -16.2139913519 2.00E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.32188714 -16.2159872809 -2.00E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.32188714 -16.2139913550 2.00E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.32188715 -16.2159872823 -2.00E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.32188715 -16.2139913550 2.00E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.32188716 -16.2159872821 -2.00E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.32188716 -16.2139913547 2.00E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.32188716 -16.2159872818 -2.00E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.32188716 -16.2139913544 2.00E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.32188716 -16.2159872816 -2.00E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.32188716 -16.2139913543 2.00E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.32188716 -16.2159872816 -2.00E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.32188716 -16.2139913543 2.00E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.32188716 -16.2159872816 -2.00E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.32188716 -16.2139913543 2.00E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0280945734 -0.0280945734
- Core density on regular grids: 7.9408707661 -0.0591292339
- Total charge density on r-space grids: -0.0872238073
- Total charge density g-space grids: -0.0872238073
-
- Overlap energy of the core charge distribution: 0.00000000000001
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.39427921419439
- Hartree energy: 19.07223752107648
- Exchange-correlation energy: -3.84761754367526
-
- Total energy: -16.21399135431922
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -16.174487076384064
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 13.90587287 -11.20902045 24.44136791
- 2 2 H 0.66170334 0.30963905 -1.50551296
- 3 2 H -2.09691378 -1.41882477 -2.14819915
- SUM OF ATOMIC FORCES 12.47066243 -12.31820617 20.78765580 27.19158433
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 23
- TIME [fs] = 2.300000
- CONSERVED QUANTITY [hartree] = -0.136644173673E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.22
- ENERGY DRIFT PER ATOM [K] = 0.117041987704E+04 -0.329714709948E+04
- POTENTIAL ENERGY[hartree] = -0.161744870764E+02 -0.165311458917E+02
- KINETIC ENERGY [hartree] = 0.133728565303E+01 0.251111613867E+01
- TEMPERATURE [K] = 140760.302 264315.605
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.84356485 -16.0661207096 -1.61E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.42896205 -16.0784675177 -1.23E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.37737066 -16.0893487607 -1.09E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.24530117 -16.1016527194 -1.23E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.22122481 -16.1097639443 -8.11E-03
- 6 P_Mix/Diag. 0.40E+00 0.0 0.16606181 -16.1160622290 -6.30E-03
- 7 P_Mix/Diag. 0.40E+00 0.0 0.15105441 -16.1200818075 -4.02E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.12408752 -16.1230455256 -2.96E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.11267908 -16.1249454121 -1.90E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.09772616 -16.1263507293 -1.41E-03
- 11 DIIS/Diag. 0.49E-01 0.0 0.01842090 -16.1272681925 -9.17E-04
- 12 DIIS/Diag. 0.15E-03 0.0 0.00043432 -16.1299269957 -2.66E-03
- 13 DIIS/Diag. 0.19E-03 0.0 0.00029926 -16.1299269973 -1.60E-09
- 14 DIIS/Diag. 0.10E-03 0.0 0.00012372 -16.1299270191 -2.19E-08
- 15 DIIS/Diag. 0.87E-04 0.0 0.00005534 -16.1299270202 -1.03E-09
-
- *** SCF run converged in 15 steps ***
-
-
- Electronic density on regular grids: -8.0340320281 -0.0340320281
- Core density on regular grids: 7.9584588359 -0.0415411641
- Total charge density on r-space grids: -0.0755731921
- Total charge density g-space grids: -0.0755731921
-
- Overlap energy of the core charge distribution: 0.00000000000004
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.65022143493120
- Hartree energy: 18.96338319703880
- Exchange-correlation energy: -3.91064110620815
-
- Total energy: -16.12992702015295
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -16.129927022879180
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 10.90846304 -8.12420481 24.56987472
- 2 2 H 0.79967873 -1.82538655 0.69271330
- 3 2 H -1.23170982 0.16598789 -1.56444280
- SUM OF ATOMIC FORCES 10.47643195 -9.78360348 23.69814522 27.69614793
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 24
- TIME [fs] = 2.400000
- CONSERVED QUANTITY [hartree] = -0.137376678644E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.14 0.22
- ENERGY DRIFT PER ATOM [K] = -0.653979677486E+04 -0.343225750262E+04
- POTENTIAL ENERGY[hartree] = -0.161299270229E+02 -0.165144284388E+02
- KINETIC ENERGY [hartree] = 0.117029068402E+01 0.245524841140E+01
- TEMPERATURE [K] = 123182.710 258435.068
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.92508183 -16.1706254561 -1.62E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.34663405 -16.2022970054 -3.17E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.12073747 -16.2259471712 -2.37E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.10916293 -16.2410304936 -1.51E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.03973496 -16.2503381351 -9.31E-03
- 6 DIIS/Diag. 0.21E-01 0.0 0.02575354 -16.2560299866 -5.69E-03
- 7 DIIS/Diag. 0.16E-02 0.0 0.00066943 -16.2647371836 -8.71E-03
- 8 DIIS/Diag. 0.95E-03 0.0 0.00125502 -16.2647378459 -6.62E-07
- 9 DIIS/Diag. 0.24E-02 0.0 0.00209821 -16.2647361781 1.67E-06
- 10 DIIS/Diag. 0.38E-04 0.0 0.00006100 -16.2647383562 -2.18E-06
-
- *** SCF run converged in 10 steps ***
-
-
- Electronic density on regular grids: -8.0468599333 -0.0468599333
- Core density on regular grids: 8.0151123656 0.0151123656
- Total charge density on r-space grids: -0.0317475677
- Total charge density g-space grids: -0.0317475677
-
- Overlap energy of the core charge distribution: 0.00000000000031
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.84342520251605
- Hartree energy: 18.67610894697034
- Exchange-correlation energy: -3.95138195980151
-
- Total energy: -16.26473835622965
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -16.264738356904314
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 9.49497304 -6.00734563 19.43691524
- 2 2 H 1.35275245 -2.65367614 2.54777482
- 3 2 H -0.18384235 1.60093436 0.03114304
- SUM OF ATOMIC FORCES 10.66388314 -7.06008742 22.01583309 25.46095333
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 25
- TIME [fs] = 2.500000
- CONSERVED QUANTITY [hartree] = -0.137460801391E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.12 0.21
- ENERGY DRIFT PER ATOM [K] = -0.742525780219E+04 -0.359197751461E+04
- POTENTIAL ENERGY[hartree] = -0.162647383569E+02 -0.165044408355E+02
- KINETIC ENERGY [hartree] = 0.124890957316E+01 0.240699485787E+01
- TEMPERATURE [K] = 131457.994 253355.985
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.33235625 -16.3925904299 -1.64E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.51266593 -16.4180160387 -2.54E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.11129822 -16.4429030115 -2.49E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.10339628 -16.4588252205 -1.59E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.03400672 -16.4685213905 -9.70E-03
- 6 DIIS/Diag. 0.84E-02 0.0 0.02091689 -16.4743596341 -5.84E-03
- 7 DIIS/Diag. 0.74E-03 0.0 0.00094424 -16.4831225978 -8.76E-03
- 8 DIIS/Diag. 0.19E-02 0.0 0.00153632 -16.4831209672 1.63E-06
- 9 DIIS/Diag. 0.17E-03 0.0 0.00017747 -16.4831228809 -1.91E-06
- 10 DIIS/Diag. 0.10E-03 0.0 0.00007667 -16.4831228865 -5.64E-09
-
- *** SCF run converged in 10 steps ***
-
-
- Electronic density on regular grids: -8.0574188422 -0.0574188422
- Core density on regular grids: 8.0575116589 0.0575116589
- Total charge density on r-space grids: 0.0000928167
- Total charge density g-space grids: 0.0000928167
-
- Overlap energy of the core charge distribution: 0.00000000000124
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.98516689468961
- Hartree energy: 18.35116475689972
- Exchange-correlation energy: -3.98656399219771
-
- Total energy: -16.48312288652197
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -16.483122889506497
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 9.25621287 -4.81728967 7.83933253
- 2 2 H 2.22688177 -2.58005158 2.93730875
- 3 2 H 1.02963218 2.30425885 1.82464821
- SUM OF ATOMIC FORCES 12.51272682 -5.09308240 12.60128949 18.47431508
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 26
- TIME [fs] = 2.600000
- CONSERVED QUANTITY [hartree] = -0.137592287504E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.10 0.21
- ENERGY DRIFT PER ATOM [K] = -0.880925716427E+04 -0.379264211652E+04
- POTENTIAL ENERGY[hartree] = -0.164831228895E+02 -0.165036209145E+02
- KINETIC ENERGY [hartree] = 0.140155380849E+01 0.236832404828E+01
- TEMPERATURE [K] = 147525.053 249285.564
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.75157143 -16.6146414415 -1.66E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.09846257 -16.6198586637 -5.22E-03
- 3 DIIS/Diag. 0.53E-01 0.0 0.04592637 -16.6258252381 -5.97E-03
- 4 DIIS/Diag. 0.54E-01 0.0 0.51265803 -16.6345129641 -8.69E-03
- 5 P_Mix/Diag. 0.40E+00 0.0 1.49305003 -16.4285003433 2.06E-01
- 6 P_Mix/Diag. 0.40E+00 0.0 0.29665164 -16.5121546027 -8.37E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.11037570 -16.5616358953 -4.95E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.06033468 -16.5912727811 -2.96E-02
- 9 DIIS/Diag. 0.56E-02 0.0 0.03958148 -16.6089893155 -1.77E-02
- 10 DIIS/Diag. 0.16E-02 0.0 0.00099968 -16.6354853670 -2.65E-02
- 11 DIIS/Diag. 0.22E-02 0.0 0.00242988 -16.6354836890 1.68E-06
- 12 DIIS/Diag. 0.30E-02 0.0 0.00287059 -16.6354838581 -1.69E-07
- 13 DIIS/Diag. 0.50E-04 0.0 0.00008921 -16.6354870504 -3.19E-06
-
- *** SCF run converged in 13 steps ***
-
-
- Electronic density on regular grids: -8.0561001474 -0.0561001474
- Core density on regular grids: 8.0347462071 0.0347462071
- Total charge density on r-space grids: -0.0213539403
- Total charge density g-space grids: -0.0213539403
-
- Overlap energy of the core charge distribution: 0.00000000000250
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.97089320737988
- Hartree energy: 18.22120323686225
- Exchange-correlation energy: -3.99469294870247
-
- Total energy: -16.63548705037267
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -16.635487051542313
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 10.45376040 -4.49340745 -6.91728759
- 2 2 H 2.78781829 -2.30722839 2.62643311
- 3 2 H 2.16228654 2.37262593 2.33486292
- SUM OF ATOMIC FORCES 15.40386524 -4.42800991 -1.95599156 16.14658598
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 27
- TIME [fs] = 2.700000
- CONSERVED QUANTITY [hartree] = -0.137551141134E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.14 0.20
- ENERGY DRIFT PER ATOM [K] = -0.837615781286E+04 -0.396240195712E+04
- POTENTIAL ENERGY[hartree] = -0.166354870515E+02 -0.165085048455E+02
- KINETIC ENERGY [hartree] = 0.150021815649E+01 0.233617197821E+01
- TEMPERATURE [K] = 157910.287 245901.295
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.15674014 -16.7729109232 -1.68E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.09725636 -16.7736522743 -7.41E-04
- 3 DIIS/Diag. 0.56E-02 0.0 0.05683979 -16.7741047636 -4.52E-04
- 4 DIIS/Diag. 0.12E-02 0.0 0.00534155 -16.7747784049 -6.74E-04
- 5 DIIS/Diag. 0.18E-02 0.0 0.00482330 -16.7747783163 8.86E-08
- 6 DIIS/Diag. 0.17E-02 0.0 0.00232170 -16.7747784449 -1.29E-07
- 7 DIIS/Diag. 0.18E-04 0.0 0.00001351 -16.7747797081 -1.26E-06
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0443980406 -0.0443980406
- Core density on regular grids: 7.9403590402 -0.0596409598
- Total charge density on r-space grids: -0.1040390003
- Total charge density g-space grids: -0.1040390003
-
- Overlap energy of the core charge distribution: 0.00000000000255
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81485799908816
- Hartree energy: 18.21987365072064
- Exchange-correlation energy: -3.97662081200763
-
- Total energy: -16.77477970811111
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -16.774779708269627
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 13.17127472 -4.86174578 -17.69268195
- 2 2 H 1.48935727 -1.96226992 2.03950942
- 3 2 H 1.60841323 1.90963430 1.92755785
- SUM OF ATOMIC FORCES 16.26904522 -4.91438140 -13.72561468 21.84549096
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 28
- TIME [fs] = 2.800000
- CONSERVED QUANTITY [hartree] = -0.137631440835E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.08 0.20
- ENERGY DRIFT PER ATOM [K] = -0.922137813849E+04 -0.415022253503E+04
- POTENTIAL ENERGY[hartree] = -0.167747797083E+02 -0.165180146620E+02
- KINETIC ENERGY [hartree] = 0.157009022305E+01 0.230881191552E+01
- TEMPERATURE [K] = 165264.896 243021.423
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.22984654 -16.9053492390 -1.69E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.09469721 -16.9069054510 -1.56E-03
- 3 DIIS/Diag. 0.70E-02 0.0 0.06101384 -16.9078245276 -9.19E-04
- 4 DIIS/Diag. 0.26E-02 0.0 0.01583473 -16.9091684141 -1.34E-03
- 5 DIIS/Diag. 0.34E-02 0.0 0.01327466 -16.9091671402 1.27E-06
- 6 DIIS/Diag. 0.19E-02 0.0 0.00544021 -16.9091734341 -6.29E-06
- 7 DIIS/Diag. 0.64E-04 0.0 0.00013828 -16.9091772429 -3.81E-06
- 8 DIIS/Diag. 0.18E-04 0.0 0.00003982 -16.9091772470 -4.14E-09
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0334310112 -0.0334310112
- Core density on regular grids: 7.8694703521 -0.1305296479
- Total charge density on r-space grids: -0.1639606591
- Total charge density g-space grids: -0.1639606591
-
- Overlap energy of the core charge distribution: 0.00000000000132
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.66851540797393
- Hartree energy: 18.21348225071713
- Exchange-correlation energy: -3.95828435977807
-
- Total energy: -16.90917724700053
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -16.909177246657752
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 16.88915168 -5.71360565 -21.74445813
- 2 2 H -0.91466877 -1.63739587 1.39590660
- 3 2 H -0.84578590 1.35894140 1.66729596
- SUM OF ATOMIC FORCES 15.12869701 -5.99206012 -18.68125556 24.77441356
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 29
- TIME [fs] = 2.900000
- CONSERVED QUANTITY [hartree] = -0.137428320878E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.08 0.20
- ENERGY DRIFT PER ATOM [K] = -0.708337370928E+04 -0.425136567897E+04
- POTENTIAL ENERGY[hartree] = -0.169091772467E+02 -0.165315030270E+02
- KINETIC ENERGY [hartree] = 0.166004287774E+01 0.228644056939E+01
- TEMPERATURE [K] = 174733.152 240666.655
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.11979206 -17.2888227968 -1.73E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.05511350 -17.2896409549 -8.18E-04
- 3 DIIS/Diag. 0.51E-02 0.0 0.03149971 -17.2901345499 -4.94E-04
- 4 DIIS/Diag. 0.30E-02 0.0 0.00511262 -17.2908656642 -7.31E-04
- 5 DIIS/Diag. 0.91E-02 0.0 0.00610281 -17.2908392976 2.64E-05
- 6 DIIS/Diag. 0.19E-02 0.0 0.00162100 -17.2908672645 -2.80E-05
- 7 DIIS/Diag. 0.71E-04 0.0 0.00011868 -17.2908685947 -1.33E-06
- 8 DIIS/Diag. 0.14E-04 0.0 0.00002041 -17.2908685969 -2.19E-09
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0314539122 -0.0314539122
- Core density on regular grids: 7.8652124709 -0.1347875291
- Total charge density on r-space grids: -0.1662414413
- Total charge density g-space grids: -0.1662414413
-
- Overlap energy of the core charge distribution: 0.00000000000036
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.66684769785149
- Hartree energy: 17.83592986686654
- Exchange-correlation energy: -3.96075561565759
-
- Total energy: -17.29086859685403
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.290868596895148
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 19.90207557 -6.77268501 -20.95808562
- 2 2 H -1.59776278 -0.91664119 0.35542301
- 3 2 H -1.92624505 0.49348818 1.68202726
- SUM OF ATOMIC FORCES 16.37806774 -7.19583802 -18.92063535 26.03865645
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 30
- TIME [fs] = 3.000000
- CONSERVED QUANTITY [hartree] = -0.137259352064E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.08 0.19
- ENERGY DRIFT PER ATOM [K] = -0.530483812146E+04 -0.428648142705E+04
- POTENTIAL ENERGY[hartree] = -0.172908685969E+02 -0.165568152127E+02
- KINETIC ENERGY [hartree] = 0.198533534634E+01 0.227640372863E+01
- TEMPERATURE [K] = 208972.857 239610.195
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.22597109 -18.0825824169 -1.81E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.08210231 -18.0835572155 -9.75E-04
- 3 DIIS/Diag. 0.89E-02 0.0 0.04918169 -18.0842150262 -6.58E-04
- 4 DIIS/Diag. 0.20E-02 0.0 0.00361284 -18.0852336423 -1.02E-03
- 5 DIIS/Diag. 0.18E-02 0.0 0.00287153 -18.0852349664 -1.32E-06
- 6 DIIS/Diag. 0.14E-02 0.0 0.00249532 -18.0852357978 -8.31E-07
- 7 DIIS/Diag. 0.14E-02 0.0 0.00123885 -18.0852358378 -4.01E-08
- 8 DIIS/Diag. 0.62E-05 0.0 0.00000528 -18.0852370237 -1.19E-06
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0408046072 -0.0408046072
- Core density on regular grids: 7.8890025540 -0.1109974460
- Total charge density on r-space grids: -0.1518020531
- Total charge density g-space grids: -0.1518020531
-
- Overlap energy of the core charge distribution: 0.00000000000007
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81812812179431
- Hartree energy: 16.91328988817463
- Exchange-correlation energy: -3.98376448776267
-
- Total energy: -18.08523702370850
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -18.085237023721689
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 17.81427296 -7.73849225 -17.66268451
- 2 2 H -1.25902445 0.69416620 -1.11044539
- 3 2 H -1.41085111 -0.88268227 1.18290939
- SUM OF ATOMIC FORCES 15.14439740 -7.92700833 -17.59022050 24.52765972
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 31
- TIME [fs] = 3.100000
- CONSERVED QUANTITY [hartree] = -0.137663781320E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.08 0.19
- ENERGY DRIFT PER ATOM [K] = -0.956178832237E+04 -0.445665261722E+04
- POTENTIAL ENERGY[hartree] = -0.180852370237E+02 -0.166061191421E+02
- KINETIC ENERGY [hartree] = 0.264553871939E+01 0.228831130897E+01
- TEMPERATURE [K] = 278464.686 240863.566
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.31012834 -18.7915321027 -1.88E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.20874970 -18.7959634468 -4.43E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.09560239 -18.7986508687 -2.69E-03
- 4 DIIS/Diag. 0.62E-02 0.0 0.06034579 -18.8002660502 -1.62E-03
- 5 DIIS/Diag. 0.12E-02 0.0 0.00518118 -18.8026842627 -2.42E-03
- 6 DIIS/Diag. 0.12E-02 0.0 0.00368823 -18.8026842918 -2.91E-08
- 7 DIIS/Diag. 0.58E-03 0.0 0.00131938 -18.8026854017 -1.11E-06
- 8 DIIS/Diag. 0.16E-03 0.0 0.00035421 -18.8026857914 -3.90E-07
- 9 DIIS/Diag. 0.21E-04 0.0 0.00003668 -18.8026858166 -2.52E-08
-
- *** SCF run converged in 9 steps ***
-
-
- Electronic density on regular grids: -8.0515496114 -0.0515496114
- Core density on regular grids: 7.9317997271 -0.0682002729
- Total charge density on r-space grids: -0.1197498843
- Total charge density g-space grids: -0.1197498843
-
- Overlap energy of the core charge distribution: 0.00000000000001
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.93319774843438
- Hartree energy: 16.09735555943962
- Exchange-correlation energy: -4.00034857858114
-
- Total energy: -18.80268581662196
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -18.802685816668252
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 6.06004578 -8.85203384 -13.80696010
- 2 2 H -0.57271019 2.25820886 -2.31280061
- 3 2 H -0.52711754 -1.84982305 -0.24737180
- SUM OF ATOMIC FORCES 4.96021805 -8.44364803 -16.36713251 19.07306954
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 32
- TIME [fs] = 3.200000
- CONSERVED QUANTITY [hartree] = -0.138117989367E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.09 0.19
- ENERGY DRIFT PER ATOM [K] = -0.143427011868E+05 -0.476559163502E+04
- POTENTIAL ENERGY[hartree] = -0.188026858167E+02 -0.166747618507E+02
- KINETIC ENERGY [hartree] = 0.319774470840E+01 0.231673110270E+01
- TEMPERATURE [K] = 336588.903 243854.983
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.36278216 -18.9442912148 -1.89E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.23078231 -18.9506990839 -6.41E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.11668419 -18.9544235691 -3.72E-03
- 4 P_Mix/Diag. 0.40E+00 0.0 0.06827120 -18.9566201975 -2.20E-03
- 5 DIIS/Diag. 0.91E-03 0.0 0.03632461 -18.9579273543 -1.31E-03
- 6 DIIS/Diag. 0.60E-03 0.0 0.00043323 -18.9598768839 -1.95E-03
- 7 DIIS/Diag. 0.26E-03 0.0 0.00060173 -18.9598770220 -1.38E-07
- 8 DIIS/Diag. 0.28E-03 0.0 0.00037655 -18.9598769983 2.37E-08
- 9 DIIS/Diag. 0.56E-04 0.0 0.00020503 -18.9598770431 -4.48E-08
- 10 DIIS/Diag. 0.27E-04 0.0 0.00009256 -18.9598770439 -8.48E-10
-
- *** SCF run converged in 10 steps ***
-
-
- Electronic density on regular grids: -8.0485510727 -0.0485510727
- Core density on regular grids: 7.9654139383 -0.0345860617
- Total charge density on r-space grids: -0.0831371343
- Total charge density g-space grids: -0.0831371343
-
- Overlap energy of the core charge distribution: 0.00000000000001
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.84126707109617
- Hartree energy: 16.02039642111637
- Exchange-correlation energy: -3.98864999023380
-
- Total energy: -18.95987704393609
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -18.959877044439949
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -8.89763982 -10.68844634 -9.60314767
- 2 2 H 0.48316952 2.80744961 -2.81288931
- 3 2 H 0.47852404 -2.32489856 -1.78572378
- SUM OF ATOMIC FORCES -7.93594625 -10.20589529 -14.20176076 19.20493557
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 33
- TIME [fs] = 3.300000
- CONSERVED QUANTITY [hartree] = -0.137828838747E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.09 0.18
- ENERGY DRIFT PER ATOM [K] = -0.112991533474E+05 -0.496357835358E+04
- POTENTIAL ENERGY[hartree] = -0.189598770444E+02 -0.167440077656E+02
- KINETIC ENERGY [hartree] = 0.324928904044E+01 0.234499043415E+01
- TEMPERATURE [K] = 342014.368 246829.510
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.37981671 -18.8963894490 -1.89E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.18534815 -18.9039201556 -7.53E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.12015720 -18.9080964892 -4.18E-03
- 4 P_Mix/Diag. 0.40E+00 0.0 0.07355359 -18.9105075894 -2.41E-03
- 5 DIIS/Diag. 0.23E-01 0.0 0.03133882 -18.9119335250 -1.43E-03
- 6 DIIS/Diag. 0.14E-02 0.0 0.00339572 -18.9143757596 -2.44E-03
- 7 DIIS/Diag. 0.13E-02 0.0 0.00189753 -18.9143759174 -1.58E-07
- 8 DIIS/Diag. 0.60E-03 0.0 0.00055510 -18.9143763298 -4.12E-07
- 9 DIIS/Diag. 0.13E-04 0.0 0.00002474 -18.9143764416 -1.12E-07
-
- *** SCF run converged in 9 steps ***
-
-
- Electronic density on regular grids: -8.0384375695 -0.0384375695
- Core density on regular grids: 7.9474942168 -0.0525057832
- Total charge density on r-space grids: -0.0909433526
- Total charge density g-space grids: -0.0909433526
-
- Overlap energy of the core charge distribution: 0.00000000000001
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.53117369699823
- Hartree energy: 16.31633209817172
- Exchange-correlation energy: -3.92899169081056
-
- Total energy: -18.91437644155544
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -18.914376441685853
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -14.97358404 -13.38344937 -2.88659226
- 2 2 H 1.58043047 2.63252760 -2.62855821
- 3 2 H 1.54371638 -2.32489433 -2.32704144
- SUM OF ATOMIC FORCES -11.84943719 -13.07581609 -7.84219191 19.31025899
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 34
- TIME [fs] = 3.400000
- CONSERVED QUANTITY [hartree] = -0.137378937251E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.09 0.18
- ENERGY DRIFT PER ATOM [K] = -0.656357046688E+04 -0.501063694514E+04
- POTENTIAL ENERGY[hartree] = -0.189143764417E+02 -0.168078421384E+02
- KINETIC ENERGY [hartree] = 0.311374340441E+01 0.236760081563E+01
- TEMPERATURE [K] = 327747.076 249209.438
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.81536508 -19.1045227145 -1.91E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.42527709 -19.1230359428 -1.85E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.36524273 -19.1321173739 -9.08E-03
- 4 P_Mix/Diag. 0.40E+00 0.0 0.29377162 -19.1382120513 -6.09E-03
- 5 P_Mix/Diag. 0.40E+00 0.0 0.32625890 -19.1412054528 -2.99E-03
- 6 P_Mix/Diag. 0.40E+00 0.0 0.31007530 -19.1436197940 -2.41E-03
- 7 P_Mix/Diag. 0.40E+00 0.0 0.32128713 -19.1443435407 -7.24E-04
- 8 P_Mix/Diag. 0.40E+00 0.0 0.31710201 -19.1453885651 -1.05E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.32194073 -19.1452656400 1.23E-04
- 10 P_Mix/Diag. 0.40E+00 0.0 0.32102647 -19.1458268665 -5.61E-04
- 11 P_Mix/Diag. 0.40E+00 0.0 0.32364699 -19.1454050545 4.22E-04
- 12 P_Mix/Diag. 0.40E+00 0.0 0.32360184 -19.1458145255 -4.09E-04
- 13 P_Mix/Diag. 0.40E+00 0.0 0.32528226 -19.1452983944 5.16E-04
- 14 P_Mix/Diag. 0.40E+00 0.0 0.32543444 -19.1456750606 -3.77E-04
- 15 P_Mix/Diag. 0.40E+00 0.0 0.32661519 -19.1451378322 5.37E-04
- 16 P_Mix/Diag. 0.40E+00 0.0 0.32678272 -19.1455208179 -3.83E-04
- 17 P_Mix/Diag. 0.40E+00 0.0 0.32764632 -19.1449866894 5.34E-04
- 18 P_Mix/Diag. 0.40E+00 0.0 0.32778649 -19.1453862214 -4.00E-04
- 19 P_Mix/Diag. 0.40E+00 0.0 0.32842783 -19.1448616486 5.25E-04
- 20 P_Mix/Diag. 0.40E+00 0.0 0.32853627 -19.1452781142 -4.16E-04
- 21 P_Mix/Diag. 0.40E+00 0.0 0.32901487 -19.1447634873 5.15E-04
- 22 P_Mix/Diag. 0.40E+00 0.0 0.32909646 -19.1451943926 -4.31E-04
- 23 P_Mix/Diag. 0.40E+00 0.0 0.32945395 -19.1446883001 5.06E-04
- 24 P_Mix/Diag. 0.40E+00 0.0 0.32951470 -19.1451307018 -4.42E-04
- 25 P_Mix/Diag. 0.40E+00 0.0 0.32978160 -19.1446314261 4.99E-04
- 26 P_Mix/Diag. 0.40E+00 0.0 0.32982667 -19.1450826995 -4.51E-04
- 27 P_Mix/Diag. 0.40E+00 0.0 0.33002579 -19.1445886946 4.94E-04
- 28 P_Mix/Diag. 0.40E+00 0.0 0.33005919 -19.1450467079 -4.58E-04
- 29 P_Mix/Diag. 0.40E+00 0.0 0.33020761 -19.1445567124 4.90E-04
- 30 P_Mix/Diag. 0.40E+00 0.0 0.33023237 -19.1450198032 -4.63E-04
- 31 P_Mix/Diag. 0.40E+00 0.0 0.33034293 -19.1445328310 4.87E-04
- 32 P_Mix/Diag. 0.40E+00 0.0 0.33036129 -19.1449997286 -4.67E-04
- 33 P_Mix/Diag. 0.40E+00 0.0 0.33044360 -19.1445150245 4.85E-04
- 34 P_Mix/Diag. 0.40E+00 0.0 0.33045722 -19.1449847680 -4.70E-04
- 35 P_Mix/Diag. 0.40E+00 0.0 0.33051846 -19.1445017603 4.83E-04
- 36 P_Mix/Diag. 0.40E+00 0.0 0.33052857 -19.1449736276 -4.72E-04
- 37 P_Mix/Diag. 0.40E+00 0.0 0.33057413 -19.1444918861 4.82E-04
- 38 P_Mix/Diag. 0.40E+00 0.0 0.33058164 -19.1449653364 -4.73E-04
- 39 P_Mix/Diag. 0.40E+00 0.0 0.33061552 -19.1444845390 4.81E-04
- 40 P_Mix/Diag. 0.40E+00 0.0 0.33062110 -19.1449591681 -4.75E-04
- 41 P_Mix/Diag. 0.40E+00 0.0 0.33064629 -19.1444790739 4.80E-04
- 42 P_Mix/Diag. 0.40E+00 0.0 0.33065043 -19.1449545804 -4.76E-04
- 43 P_Mix/Diag. 0.40E+00 0.0 0.33066917 -19.1444750098 4.80E-04
- 44 P_Mix/Diag. 0.40E+00 0.0 0.33067224 -19.1449511690 -4.76E-04
- 45 P_Mix/Diag. 0.40E+00 0.0 0.33068617 -19.1444719879 4.79E-04
- 46 P_Mix/Diag. 0.40E+00 0.0 0.33068845 -19.1449486327 -4.77E-04
- 47 P_Mix/Diag. 0.40E+00 0.0 0.33069880 -19.1444697414 4.79E-04
- 48 P_Mix/Diag. 0.40E+00 0.0 0.33070050 -19.1449467473 -4.77E-04
- 49 P_Mix/Diag. 0.40E+00 0.0 0.33070819 -19.1444680713 4.79E-04
- 50 P_Mix/Diag. 0.40E+00 0.0 0.33070945 -19.1449453457 -4.77E-04
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0356763372 -0.0356763372
- Core density on regular grids: 7.8556978411 -0.1443021589
- Total charge density on r-space grids: -0.1799784962
- Total charge density g-space grids: -0.1799784962
-
- Overlap energy of the core charge distribution: 0.00000000000003
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.72586691702841
- Hartree energy: 15.91185914775446
- Exchange-correlation energy: -3.94978086454309
-
- Total energy: -19.14494534567503
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.086932517258528
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -14.24443721 -15.03102662 6.11686991
- 2 2 H 1.98176899 1.94718807 -1.61000333
- 3 2 H 1.82781561 -1.41145056 -1.79456738
- SUM OF ATOMIC FORCES -10.43485260 -14.49528911 2.71229920 18.06532929
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 35
- TIME [fs] = 3.500000
- CONSERVED QUANTITY [hartree] = -0.136847843438E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.50 0.19
- ENERGY DRIFT PER ATOM [K] = -0.973371738055E+03 -0.489528651066E+04
- POTENTIAL ENERGY[hartree] = -0.190869325173E+02 -0.168729590064E+02
- KINETIC ENERGY [hartree] = 0.320359219593E+01 0.239148628364E+01
- TEMPERATURE [K] = 337204.399 251723.580
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.88312068 -18.9875298435 -1.90E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.56038445 -19.2437436738 -2.56E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.26597423 -19.3613291795 -1.18E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.19357899 -19.4308357979 -6.95E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.10294876 -19.4726108267 -4.18E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.09062290 -19.4978557998 -2.52E-02
- 7 DIIS/Diag. 0.40E-01 0.0 0.03579239 -19.5131387074 -1.53E-02
- 8 DIIS/Diag. 0.11E-02 0.0 0.00197951 -19.5366756615 -2.35E-02
- 9 DIIS/Diag. 0.12E-02 0.0 0.00205292 -19.5366757872 -1.26E-07
- 10 DIIS/Diag. 0.13E-02 0.0 0.00106670 -19.5366757580 2.93E-08
- 11 DIIS/Diag. 0.13E-03 0.0 0.00009039 -19.5366767342 -9.76E-07
-
- *** SCF run converged in 11 steps ***
-
-
- Electronic density on regular grids: -8.0389132610 -0.0389132610
- Core density on regular grids: 7.7479166623 -0.2520833377
- Total charge density on r-space grids: -0.2909965987
- Total charge density g-space grids: -0.2909965987
-
- Overlap energy of the core charge distribution: 0.00000000000019
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.55826799983637
- Hartree energy: 15.67026066378670
- Exchange-correlation energy: -3.93231485195170
-
- Total energy: -19.53667673424328
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.536676739393698
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -12.23952412 -12.57879774 11.82181531
- 2 2 H 1.09137266 1.08040088 -0.24976982
- 3 2 H 0.85586325 -0.35057645 -1.29924633
- SUM OF ATOMIC FORCES -10.29228821 -11.84897331 10.27279917 18.75792547
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 36
- TIME [fs] = 3.600000
- CONSERVED QUANTITY [hartree] = -0.138112217553E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.13 0.19
- ENERGY DRIFT PER ATOM [K] = -0.142819481069E+05 -0.515602711055E+04
- POTENTIAL ENERGY[hartree] = -0.195366767394E+02 -0.169469511657E+02
- KINETIC ENERGY [hartree] = 0.338372848343E+01 0.241904856697E+01
- TEMPERATURE [K] = 356165.223 254624.736
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.62228832 -19.0707778418 -1.91E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.90129513 -19.1879862535 -1.17E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.35163605 -19.3099796135 -1.22E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.15074454 -19.3850748805 -7.51E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.11609735 -19.4312725550 -4.62E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.06788820 -19.4594443857 -2.82E-02
- 7 DIIS/Diag. 0.28E-01 0.0 0.03317337 -19.4765181104 -1.71E-02
- 8 DIIS/Diag. 0.89E-03 0.0 0.00005746 -19.5023921121 -2.59E-02
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0469927795 -0.0469927795
- Core density on regular grids: 7.7417266025 -0.2582733975
- Total charge density on r-space grids: -0.3052661770
- Total charge density g-space grids: -0.3052661770
-
- Overlap energy of the core charge distribution: 0.00000000000202
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.75741983547645
- Hartree energy: 15.54028135187037
- Exchange-correlation energy: -3.96720275351531
-
- Total energy: -19.50239211208130
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.502392068232954
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -9.98782787 -1.46383711 14.20570877
- 2 2 H -0.75021131 -0.01369371 0.87315917
- 3 2 H -0.82420024 0.57111375 -0.88593870
- SUM OF ATOMIC FORCES -11.56223943 -0.90641707 14.19292924 18.32883556
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 37
- TIME [fs] = 3.700000
- CONSERVED QUANTITY [hartree] = -0.138499886654E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.10 0.18
- ENERGY DRIFT PER ATOM [K] = -0.183624839006E+05 -0.551295837515E+04
- POTENTIAL ENERGY[hartree] = -0.195023920682E+02 -0.170160171360E+02
- KINETIC ENERGY [hartree] = 0.316702757822E+01 0.243926421592E+01
- TEMPERATURE [K] = 333355.673 256752.600
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.04539462 -18.4835826499 -1.85E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.69279834 -18.5599739254 -7.64E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.20688877 -18.6151991033 -5.52E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.17311024 -18.6506913828 -3.55E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.07272479 -18.6727092255 -2.20E-02
- 6 DIIS/Diag. 0.30E-01 0.0 0.03857802 -18.6861316253 -1.34E-02
- 7 DIIS/Diag. 0.52E-03 0.0 0.00352165 -18.7065130350 -2.04E-02
- 8 DIIS/Diag. 0.14E-02 0.0 0.00270925 -18.7065120465 9.89E-07
- 9 DIIS/Diag. 0.46E-03 0.0 0.00052580 -18.7065132686 -1.22E-06
- 10 DIIS/Diag. 0.12E-03 0.0 0.00005559 -18.7065133529 -8.43E-08
-
- *** SCF run converged in 10 steps ***
-
-
- Electronic density on regular grids: -8.0453261315 -0.0453261315
- Core density on regular grids: 7.8478645698 -0.1521354302
- Total charge density on r-space grids: -0.1974615617
- Total charge density g-space grids: -0.1974615617
-
- Overlap energy of the core charge distribution: 0.00000000001797
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.84308969215950
- Hartree energy: 16.27092593074416
- Exchange-correlation energy: -3.98763842993288
-
- Total energy: -18.70651335292610
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -18.706513357123008
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -8.72957321 11.89352544 16.19213599
- 2 2 H -1.99967261 -1.40978256 1.86734944
- 3 2 H -1.69028798 1.39003408 -0.25913220
- SUM OF ATOMIC FORCES -12.41953379 11.87377696 17.80035323 24.74033092
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 38
- TIME [fs] = 3.800000
- CONSERVED QUANTITY [hartree] = -0.138084406645E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.10 0.18
- ENERGY DRIFT PER ATOM [K] = -0.139892154465E+05 -0.573601777176E+04
- POTENTIAL ENERGY[hartree] = -0.187065133571E+02 -0.170605038787E+02
- KINETIC ENERGY [hartree] = 0.229275746507E+01 0.243540877511E+01
- TEMPERATURE [K] = 241331.560 256346.783
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.52981561 -17.6883897854 -1.77E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.29908864 -17.6925299468 -4.14E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.10868417 -17.6987713476 -6.24E-03
- 4 P_Mix/Diag. 0.40E+00 0.0 0.10295703 -17.7036296601 -4.86E-03
- 5 P_Mix/Diag. 0.40E+00 0.0 0.02934864 -17.7068682627 -3.24E-03
- 6 DIIS/Diag. 0.19E-01 0.0 0.01591761 -17.7089130441 -2.04E-03
- 7 DIIS/Diag. 0.28E-03 0.0 0.00011459 -17.7120931162 -3.18E-03
- 8 DIIS/Diag. 0.17E-03 0.0 0.00017392 -17.7120931438 -2.76E-08
- 9 DIIS/Diag. 0.12E-03 0.0 0.00014257 -17.7120931500 -6.17E-09
- 10 DIIS/Diag. 0.29E-04 0.0 0.00001685 -17.7120931563 -6.38E-09
-
- *** SCF run converged in 10 steps ***
-
-
- Electronic density on regular grids: -8.0403580349 -0.0403580349
- Core density on regular grids: 7.9584516638 -0.0415483362
- Total charge density on r-space grids: -0.0819063710
- Total charge density g-space grids: -0.0819063710
-
- Overlap energy of the core charge distribution: 0.00000000008626
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85811261077922
- Hartree energy: 17.25958034200178
- Exchange-correlation energy: -3.99689556328677
-
- Total energy: -17.71209315633434
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.712093156591514
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -8.12958867 18.13030692 17.98327174
- 2 2 H -1.95963479 -2.46765008 2.53251799
- 3 2 H -1.52645816 1.97028188 0.84781883
- SUM OF ATOMIC FORCES -11.61568162 17.63293872 21.36360856 30.03744926
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 39
- TIME [fs] = 3.900000
- CONSERVED QUANTITY [hartree] = -0.137534085602E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.10 0.18
- ENERGY DRIFT PER ATOM [K] = -0.819663432582E+04 -0.579911050392E+04
- POTENTIAL ENERGY[hartree] = -0.177120931566E+02 -0.170772112960E+02
- KINETIC ENERGY [hartree] = 0.127591508630E+01 0.240567816770E+01
- TEMPERATURE [K] = 134300.546 253217.392
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.32823586 -17.2317541163 -1.72E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.09401300 -17.2330548278 -1.30E-03
- 3 DIIS/Diag. 0.29E-01 0.0 0.07163993 -17.2340072102 -9.52E-04
- 4 DIIS/Diag. 0.43E-02 0.0 0.02390713 -17.2356469767 -1.64E-03
- 5 DIIS/Diag. 0.81E-02 0.0 0.02149689 -17.2356318322 1.51E-05
- 6 DIIS/Diag. 0.41E-02 0.0 0.00691335 -17.2356491859 -1.74E-05
- 7 DIIS/Diag. 0.62E-04 0.0 0.00012189 -17.2356549514 -5.77E-06
- 8 DIIS/Diag. 0.68E-04 0.0 0.00008274 -17.2356549526 -1.20E-09
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0426043452 -0.0426043452
- Core density on regular grids: 8.0065787224 0.0065787224
- Total charge density on r-space grids: -0.0360256228
- Total charge density g-space grids: -0.0360256228
-
- Overlap energy of the core charge distribution: 0.00000000018164
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.90333673131874
- Hartree energy: 17.69331503827410
- Exchange-correlation energy: -3.99941617650329
-
- Total energy: -17.23565495264365
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.235654953741559
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -7.83778180 18.21584706 17.35219327
- 2 2 H -1.25574851 -2.71797532 2.68760459
- 3 2 H -0.89529637 2.22641274 1.71797505
- SUM OF ATOMIC FORCES -9.98882668 17.72428447 21.75777290 29.78804459
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 40
- TIME [fs] = 4.000000
- CONSERVED QUANTITY [hartree] = -0.137454660332E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.08 0.18
- ENERGY DRIFT PER ATOM [K] = -0.736061810232E+04 -0.583814819388E+04
- POTENTIAL ENERGY[hartree] = -0.172356549537E+02 -0.170811723875E+02
- KINETIC ENERGY [hartree] = 0.764336784211E+00 0.236464463311E+01
- TEMPERATURE [K] = 80452.726 248898.275
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.14414157 -17.3777423681 -1.74E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.06300520 -17.3784882542 -7.46E-04
- 3 DIIS/Diag. 0.12E-01 0.0 0.03661458 -17.3789465369 -4.58E-04
- 4 DIIS/Diag. 0.31E-02 0.0 0.01816986 -17.3796555975 -7.09E-04
- 5 DIIS/Diag. 0.61E-02 0.0 0.01660726 -17.3796440157 1.16E-05
- 6 DIIS/Diag. 0.24E-02 0.0 0.00474112 -17.3796579362 -1.39E-05
- 7 DIIS/Diag. 0.99E-04 0.0 0.00008463 -17.3796604794 -2.54E-06
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0494659858 -0.0494659858
- Core density on regular grids: 7.9868072795 -0.0131927205
- Total charge density on r-space grids: -0.0626587063
- Total charge density g-space grids: -0.0626587063
-
- Overlap energy of the core charge distribution: 0.00000000016852
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.93733808368372
- Hartree energy: 17.50852750304256
- Exchange-correlation energy: -3.99263552040479
-
- Total energy: -17.37966047942483
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.379660484034886
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -7.95697504 16.52110512 12.09021278
- 2 2 H -0.59706872 -2.36551602 2.16584337
- 3 2 H -0.19509011 1.98968055 1.89771470
- SUM OF ATOMIC FORCES -8.74913388 16.14526964 16.15377085 24.45733813
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 41
- TIME [fs] = 4.100000
- CONSERVED QUANTITY [hartree] = -0.137736347967E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.09 0.18
- ENERGY DRIFT PER ATOM [K] = -0.103256118997E+05 -0.594759852817E+04
- POTENTIAL ENERGY[hartree] = -0.173796604840E+02 -0.170884525850E+02
- KINETIC ENERGY [hartree] = 0.847386653710E+00 0.232763834093E+01
- TEMPERATURE [K] = 89194.407 245003.059
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.09255394 -17.7371916343 -1.77E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.05542899 -17.7376828635 -4.91E-04
- 3 DIIS/Diag. 0.48E-02 0.0 0.03091655 -17.7379728449 -2.90E-04
- 4 DIIS/Diag. 0.13E-02 0.0 0.00427440 -17.7384062973 -4.33E-04
- 5 DIIS/Diag. 0.12E-02 0.0 0.00342498 -17.7384068772 -5.80E-07
- 6 DIIS/Diag. 0.97E-03 0.0 0.00162583 -17.7384070634 -1.86E-07
- 7 DIIS/Diag. 0.22E-04 0.0 0.00001202 -17.7384075774 -5.14E-07
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0530570792 -0.0530570792
- Core density on regular grids: 7.9342602686 -0.0657397314
- Total charge density on r-space grids: -0.1187968106
- Total charge density g-space grids: -0.1187968106
-
- Overlap energy of the core charge distribution: 0.00000000007713
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.89477052377351
- Hartree energy: 17.17323445280405
- Exchange-correlation energy: -3.97352200811887
-
- Total energy: -17.73840757737902
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.738407577584237
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -8.75622760 15.41883244 2.32228602
- 2 2 H -0.17557546 -1.36138727 0.68351514
- 3 2 H 0.40665024 0.96053209 1.54759242
- SUM OF ATOMIC FORCES -8.52515282 15.01797727 4.55339357 17.85920672
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 42
- TIME [fs] = 4.200000
- CONSERVED QUANTITY [hartree] = -0.138073137741E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.09 0.17
- ENERGY DRIFT PER ATOM [K] = -0.138706009801E+05 -0.613624144369E+04
- POTENTIAL ENERGY[hartree] = -0.177384075776E+02 -0.171039277038E+02
- KINETIC ENERGY [hartree] = 0.113365046415E+01 0.229921005815E+01
- TEMPERATURE [K] = 119326.025 242010.749
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.14508456 -17.8713037912 -1.79E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.07608067 -17.8720706594 -7.67E-04
- 3 DIIS/Diag. 0.38E-02 0.0 0.03921957 -17.8725146987 -4.44E-04
- 4 DIIS/Diag. 0.27E-02 0.0 0.00712865 -17.8731678571 -6.53E-04
- 5 DIIS/Diag. 0.39E-02 0.0 0.00507757 -17.8731667625 1.09E-06
- 6 DIIS/Diag. 0.22E-02 0.0 0.00160122 -17.8731701374 -3.37E-06
- 7 DIIS/Diag. 0.82E-04 0.0 0.00013087 -17.8731714547 -1.32E-06
- 8 DIIS/Diag. 0.20E-04 0.0 0.00002102 -17.8731714586 -3.93E-09
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0485480441 -0.0485480441
- Core density on regular grids: 7.9084716401 -0.0915283599
- Total charge density on r-space grids: -0.1400764040
- Total charge density g-space grids: -0.1400764040
-
- Overlap energy of the core charge distribution: 0.00000000002265
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.78158399541986
- Hartree energy: 17.12868237465549
- Exchange-correlation energy: -3.95054728283255
-
- Total energy: -17.87317145864939
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.873171458782945
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -10.44137990 15.56058867 -8.14214454
- 2 2 H 0.10268122 0.19859909 -1.05889745
- 3 2 H 0.95015936 -0.50976320 0.87620153
- SUM OF ATOMIC FORCES -9.38853932 15.24942455 -8.32484045 19.74823000
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 43
- TIME [fs] = 4.300000
- CONSERVED QUANTITY [hartree] = -0.138006991503E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.10 0.17
- ENERGY DRIFT PER ATOM [K] = -0.131743574751E+05 -0.629991856070E+04
- POTENTIAL ENERGY[hartree] = -0.178731714588E+02 -0.171218170935E+02
- KINETIC ENERGY [hartree] = 0.123027352898E+01 0.227435106910E+01
- TEMPERATURE [K] = 129496.397 239394.136
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.12568171 -17.8839011135 -1.79E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.06945985 -17.8843328394 -4.32E-04
- 3 DIIS/Diag. 0.21E-01 0.0 0.04322150 -17.8845924482 -2.60E-04
- 4 DIIS/Diag. 0.14E-02 0.0 0.00198481 -17.8851371833 -5.45E-04
- 5 DIIS/Diag. 0.26E-02 0.0 0.00264421 -17.8851335319 3.65E-06
- 6 DIIS/Diag. 0.12E-02 0.0 0.00172940 -17.8851384306 -4.90E-06
- 7 DIIS/Diag. 0.10E-03 0.0 0.00006907 -17.8851390503 -6.20E-07
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0385007089 -0.0385007089
- Core density on regular grids: 7.9185067939 -0.0814932061
- Total charge density on r-space grids: -0.1199939150
- Total charge density g-space grids: -0.1199939150
-
- Overlap energy of the core charge distribution: 0.00000000000616
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.62068013920086
- Hartree energy: 17.25743537303700
- Exchange-correlation energy: -3.93036401660208
-
- Total energy: -17.88513905027289
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.885139054348109
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -12.83806901 16.48468212 -14.82963395
- 2 2 H 0.44623384 1.80299960 -2.25472757
- 3 2 H 1.51859209 -1.49309644 -0.05879449
- SUM OF ATOMIC FORCES -10.87324307 16.79458528 -17.14315601 26.34716887
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 44
- TIME [fs] = 4.400000
- CONSERVED QUANTITY [hartree] = -0.137652224080E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.10 0.17
- ENERGY DRIFT PER ATOM [K] = -0.944013887052E+04 -0.637128720410E+04
- POTENTIAL ENERGY[hartree] = -0.178851390543E+02 -0.171391653199E+02
- KINETIC ENERGY [hartree] = 0.123255532957E+01 0.225067389320E+01
- TEMPERATURE [K] = 129736.575 236901.919
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.16779038 -18.2676918572 -1.83E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.06421918 -18.2683275898 -6.36E-04
- 3 DIIS/Diag. 0.40E-01 0.0 0.04055623 -18.2686076225 -2.80E-04
- 4 DIIS/Diag. 0.38E-02 0.0 0.01554278 -18.2696466534 -1.04E-03
- 5 DIIS/Diag. 0.37E-02 0.0 0.01115784 -18.2696511683 -4.51E-06
- 6 DIIS/Diag. 0.29E-02 0.0 0.00485317 -18.2696544127 -3.24E-06
- 7 DIIS/Diag. 0.74E-03 0.0 0.00037878 -18.2696580110 -3.60E-06
- 8 DIIS/Diag. 0.18E-04 0.0 0.00005984 -18.2696581825 -1.71E-07
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0291928285 -0.0291928285
- Core density on regular grids: 7.9122294470 -0.0877705530
- Total charge density on r-space grids: -0.1169633815
- Total charge density g-space grids: -0.1169633815
-
- Overlap energy of the core charge distribution: 0.00000000000220
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.41712249904313
- Hartree energy: 17.05777646441663
- Exchange-correlation energy: -3.91166660007621
-
- Total energy: -18.26965818252909
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -18.269658182359372
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -14.99266258 16.78158042 -16.52148671
- 2 2 H 0.97381587 2.62776965 -2.74218357
- 3 2 H 1.75542884 -1.76012677 -0.90337032
- SUM OF ATOMIC FORCES -12.26341787 17.64922330 -20.16704060 29.47195324
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 45
- TIME [fs] = 4.500000
- CONSERVED QUANTITY [hartree] = -0.137491132497E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.10 0.17
- ENERGY DRIFT PER ATOM [K] = -0.774451761015E+04 -0.640180343535E+04
- POTENTIAL ENERGY[hartree] = -0.182696581824E+02 -0.171642873835E+02
- KINETIC ENERGY [hartree] = 0.158307993763E+01 0.223583847197E+01
- TEMPERATURE [K] = 166632.170 235340.369
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.10119929 -19.2529328688 -1.93E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.05449347 -19.2541144048 -1.18E-03
- 3 DIIS/Diag. 0.26E-01 0.0 0.03431636 -19.2547361035 -6.22E-04
- 4 DIIS/Diag. 0.46E-02 0.0 0.00660240 -19.2559210047 -1.18E-03
- 5 DIIS/Diag. 0.13E-01 0.0 0.00640431 -19.2558495355 7.15E-05
- 6 DIIS/Diag. 0.47E-02 0.0 0.00380229 -19.2559174159 -6.79E-05
- 7 DIIS/Diag. 0.38E-03 0.0 0.00025324 -19.2559300322 -1.26E-05
- 8 DIIS/Diag. 0.22E-04 0.0 0.00004673 -19.2559300667 -3.45E-08
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0258104592 -0.0258104592
- Core density on regular grids: 7.8602252776 -0.1397747224
- Total charge density on r-space grids: -0.1655851815
- Total charge density g-space grids: -0.1655851815
-
- Overlap energy of the core charge distribution: 0.00000000000122
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.21959702245387
- Hartree energy: 16.24888016643710
- Exchange-correlation energy: -3.89151670967737
-
- Total energy: -19.25593006670002
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.255930066754829
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -15.00357752 14.16369075 -14.76012439
- 2 2 H 1.57207635 2.59701919 -2.58555221
- 3 2 H 0.74492044 -1.67855226 -1.26664328
- SUM OF ATOMIC FORCES -12.68658074 15.08215768 -18.61231988 27.10791881
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 46
- TIME [fs] = 4.600000
- CONSERVED QUANTITY [hartree] = -0.137835797190E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.11 0.17
- ENERGY DRIFT PER ATOM [K] = -0.113723966744E+05 -0.650985981011E+04
- POTENTIAL ENERGY[hartree] = -0.192559300668E+02 -0.172097578766E+02
- KINETIC ENERGY [hartree] = 0.246437509436E+01 0.224080665941E+01
- TEMPERATURE [K] = 259395.726 235863.311
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.31955004 -20.4036508099 -2.04E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.22178409 -20.4082310831 -4.58E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.19955669 -20.4099596371 -1.73E-03
- 4 P_Mix/Diag. 0.40E+00 0.0 0.27755951 -20.4094811564 4.78E-04
- 5 P_Mix/Diag. 0.40E+00 0.0 0.40877169 -20.4048655211 4.62E-03
- 6 P_Mix/Diag. 0.40E+00 0.0 0.54024124 -20.3970235146 7.84E-03
- 7 P_Mix/Diag. 0.40E+00 0.0 0.69118778 -20.3765518584 2.05E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.70391595 -20.3627013115 1.39E-02
- 9 P_Mix/Diag. 0.40E+00 0.0 0.82974905 -20.3312983390 3.14E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.84510231 -20.3266041794 4.69E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.86658608 -20.3016949882 2.49E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.81006731 -20.3074546160 -5.76E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.84523689 -20.2890264190 1.84E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.87582023 -20.2999363345 -1.09E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.85642751 -20.2849806529 1.50E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.81506278 -20.2976378517 -1.27E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.83904941 -20.2834264688 1.42E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.87688114 -20.2967375739 -1.33E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.85421676 -20.2832245205 1.35E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.81562417 -20.2966389866 -1.34E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.83851902 -20.2828811247 1.38E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.87658939 -20.2964241727 -1.35E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.85395360 -20.2830479571 1.34E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.81604969 -20.2965357914 -1.35E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.83857608 -20.2828242402 1.37E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.87621246 -20.2963905637 -1.36E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.85384250 -20.2830268622 1.34E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.81644323 -20.2965231083 -1.35E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.83867091 -20.2828190480 1.37E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.87583234 -20.2963875100 -1.36E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.85374484 -20.2830236758 1.34E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.81682205 -20.2965211124 -1.35E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.83876655 -20.2828201316 1.37E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.87546060 -20.2963882148 -1.36E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.85365093 -20.2830227642 1.34E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.81719006 -20.2965204827 -1.35E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.83886002 -20.2828219655 1.37E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.87509856 -20.2963893678 -1.36E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.85355967 -20.2830221506 1.34E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.81754823 -20.2965200339 -1.35E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.83895107 -20.2828238436 1.37E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.87474599 -20.2963905460 -1.36E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.85347080 -20.2830215810 1.34E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.81789707 -20.2965196137 -1.35E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.83903976 -20.2828256780 1.37E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.87440249 -20.2963916968 -1.36E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.85338421 -20.2830210228 1.34E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.81823701 -20.2965192026 -1.35E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.83912620 -20.2828274599 1.37E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.87406766 -20.2963928150 -1.36E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0331150122 -0.0331150122
- Core density on regular grids: 7.7906366876 -0.2093633124
- Total charge density on r-space grids: -0.2424783246
- Total charge density g-space grids: -0.2424783246
-
- Overlap energy of the core charge distribution: 0.00000000000102
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.12019178307355
- Hartree energy: 14.43888673949151
- Exchange-correlation energy: -4.02258079163231
-
- Total energy: -20.29639281498106
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.838914893750715
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -10.82762204 6.81674123 -12.34489957
- 2 2 H 1.77810315 1.76063690 -1.56443100
- 3 2 H -0.93368546 -1.39586396 -1.19199033
- SUM OF ATOMIC FORCES -9.98320436 7.18151418 -15.10132090 19.47532819
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 47
- TIME [fs] = 4.700000
- CONSERVED QUANTITY [hartree] = -0.132581419541E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.56 0.18
- ENERGY DRIFT PER ATOM [K] = 0.439342450549E+05 -0.543658098319E+04
- POTENTIAL ENERGY[hartree] = -0.198389148938E+02 -0.172656973876E+02
- KINETIC ENERGY [hartree] = 0.346983059259E+01 0.226695610480E+01
- TEMPERATURE [K] = 365228.178 238615.755
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 3.25041306 -18.7365255722 -1.87E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.93820079 -20.2572915616 -1.52E+00
- 3 P_Mix/Diag. 0.40E+00 0.0 1.09446877 -20.5440271753 -2.87E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.82028913 -20.6829085400 -1.39E-01
- 5 P_Mix/Diag. 0.40E+00 0.0 0.99813149 -20.7855811801 -1.03E-01
- 6 P_Mix/Diag. 0.40E+00 0.0 0.86160159 -20.8162672555 -3.07E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.89461574 -20.8615784427 -4.53E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.88477507 -20.8605885634 9.90E-04
- 9 P_Mix/Diag. 0.40E+00 0.0 0.95068930 -20.8868309353 -2.62E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.91839169 -20.8730858797 1.37E-02
- 11 P_Mix/Diag. 0.40E+00 0.0 0.87414116 -20.8944735315 -2.14E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.89697494 -20.8795465770 1.49E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.95553536 -20.8979177323 -1.84E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.92549522 -20.8792367282 1.87E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.86151259 -20.8981748236 -1.89E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.89436015 -20.8819877635 1.62E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.96684114 -20.8993161059 -1.73E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.92970755 -20.8796710136 1.96E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.84771044 -20.8985010715 -1.88E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.88983339 -20.8824865106 1.60E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.98034227 -20.8995459137 -1.71E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.93402025 -20.8793386568 2.02E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.83255692 -20.8983783606 -1.90E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.88466095 -20.8827318691 1.56E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.99449454 -20.8996184805 -1.69E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.93832946 -20.8788735918 2.07E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.81915282 -20.8981790331 -1.93E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.87946589 -20.8829106488 1.53E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 1.00761677 -20.8996536796 -1.67E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.94213420 -20.8784086480 2.12E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.81417954 -20.8979729333 -1.96E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.87491201 -20.8830314716 1.49E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 1.01816696 -20.8996656927 -1.66E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.94500951 -20.8780175954 2.16E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.82456473 -20.8977954956 -1.98E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.87148289 -20.8830987891 1.47E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 1.02545931 -20.8996626839 -1.66E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.94685736 -20.8777390942 2.19E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.83469918 -20.8976666802 -1.99E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.86926359 -20.8831291940 1.45E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 1.02983257 -20.8996541886 -1.65E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.94788388 -20.8775690674 2.21E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.84035850 -20.8975868375 -2.00E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.86800736 -20.8831404917 1.44E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 1.03216002 -20.8996465081 -1.65E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.94839236 -20.8774777355 2.22E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.84319399 -20.8975434668 -2.01E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.86736851 -20.8831440305 1.44E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 1.03329006 -20.8996415568 -1.65E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.94862467 -20.8774332118 2.22E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0293104372 -0.0293104372
- Core density on regular grids: 7.7408990517 -0.2591009483
- Total charge density on r-space grids: -0.2884113855
- Total charge density g-space grids: -0.2884113855
-
- Overlap energy of the core charge distribution: 0.00000000000102
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 11.58497712789094
- Hartree energy: 15.07862567670382
- Exchange-correlation energy: -3.70814547044133
-
- Total energy: -20.87743321176039
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.433503381066110
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -1.25197830 -2.70412104 -9.48999074
- 2 2 H 1.38848133 0.85189422 -0.47518808
- 3 2 H -2.22352821 -1.75275203 -1.71766641
- SUM OF ATOMIC FORCES -2.08702518 -3.60497885 -11.68284523 12.40324229
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 48
- TIME [fs] = 4.800000
- CONSERVED QUANTITY [hartree] = -0.132645942442E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.55 0.18
- ENERGY DRIFT PER ATOM [K] = 0.432550885083E+05 -0.442217120212E+04
- POTENTIAL ENERGY[hartree] = -0.204335033811E+02 -0.173316933458E+02
- KINETIC ENERGY [hartree] = 0.392789632919E+01 0.230155902614E+01
- TEMPERATURE [K] = 413443.360 242257.997
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 3.13778834 -18.2562594847 -1.83E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 1.02659596 -19.5938602813 -1.34E+00
- 3 P_Mix/Diag. 0.40E+00 0.0 0.75617098 -20.0771437611 -4.83E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.57494675 -20.3528074577 -2.76E-01
- 5 P_Mix/Diag. 0.40E+00 0.0 0.83289896 -20.5091431570 -1.56E-01
- 6 P_Mix/Diag. 0.40E+00 0.0 0.81105230 -20.5838906143 -7.47E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.94298212 -20.6292049759 -4.53E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.95628453 -20.6378463124 -8.64E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.97055550 -20.6560062119 -1.82E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.97650895 -20.6499811267 6.03E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.97438893 -20.6626932244 -1.27E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.97635627 -20.6536232762 9.07E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.97493654 -20.6649241596 -1.13E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.97543311 -20.6550005761 9.92E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.97498470 -20.6657904330 -1.08E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.97509800 -20.6555498532 1.02E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.97498600 -20.6661323906 -1.06E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.97501137 -20.6557643725 1.04E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.97498582 -20.6662639518 -1.05E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.97499235 -20.6558455938 1.04E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.97498636 -20.6663132097 -1.05E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.97498850 -20.6558756305 1.04E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.97498685 -20.6663313026 -1.05E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.97498769 -20.6558865785 1.04E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.97498713 -20.6663378733 -1.05E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.97498749 -20.6558905377 1.04E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.97498726 -20.6663402454 -1.04E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.97498742 -20.6558919642 1.04E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.97498733 -20.6663410994 -1.04E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.97498739 -20.6558924773 1.04E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.97498735 -20.6663414065 -1.04E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.97498738 -20.6558926617 1.04E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.97498736 -20.6663415168 -1.04E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6558927280 1.04E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6663415565 -1.04E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6558927519 1.04E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6663415708 -1.04E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6558927604 1.04E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6663415759 -1.04E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6558927635 1.04E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6663415777 -1.04E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6558927646 1.04E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6663415784 -1.04E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6558927650 1.04E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6663415786 -1.04E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6558927652 1.04E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6663415787 -1.04E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6558927652 1.04E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6663415787 -1.04E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.97498737 -20.6558927652 1.04E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0274791419 -0.0274791419
- Core density on regular grids: 7.7352209423 -0.2647790577
- Total charge density on r-space grids: -0.2922581995
- Total charge density g-space grids: -0.2922581995
-
- Overlap energy of the core charge distribution: 0.00000000000101
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 11.59262673178036
- Hartree energy: 15.30018792707654
- Exchange-correlation energy: -3.71581687817139
-
- Total energy: -20.65589276522831
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.239754672762928
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 8.80207384 -10.04663991 -7.23078252
- 2 2 H 0.12374105 -0.20095503 0.60846331
- 3 2 H -1.93169212 -0.77219766 -1.26336107
- SUM OF ATOMIC FORCES 6.99412277 -11.01979260 -7.88568028 15.24918148
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 49
- TIME [fs] = 4.900000
- CONSERVED QUANTITY [hartree] = -0.133020125952E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.51 0.19
- ENERGY DRIFT PER ATOM [K] = 0.393164996406E+05 -0.352954526656E+04
- POTENTIAL ENERGY[hartree] = -0.202397546728E+02 -0.173910415361E+02
- KINETIC ENERGY [hartree] = 0.356236464356E+01 0.232728975303E+01
- TEMPERATURE [K] = 374968.147 244966.367
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.99201044 -18.0243215435 -1.80E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.87875199 -19.1204201633 -1.10E+00
- 3 P_Mix/Diag. 0.40E+00 0.0 1.08845609 -19.4390262254 -3.19E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.62609898 -19.6171511501 -1.78E-01
- 5 P_Mix/Diag. 0.40E+00 0.0 0.91451869 -19.7168878805 -9.97E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.75094073 -19.7682743449 -5.14E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.89038693 -19.7976041261 -2.93E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.85547224 -19.8097719544 -1.22E-02
- 9 P_Mix/Diag. 0.40E+00 0.0 0.88573733 -19.8193288921 -9.56E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.87871759 -19.8209487761 -1.62E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.88440081 -19.8253541970 -4.41E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.88300146 -19.8241947687 1.16E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.88395546 -19.8271913398 -3.00E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.88365306 -19.8252404964 1.95E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.88380221 -19.8278079892 -2.57E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.88372442 -19.8256057256 2.20E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.88375033 -19.8280283511 -2.42E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.88372652 -19.8257388158 2.29E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.88373343 -19.8281092898 -2.37E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.88372555 -19.8257879655 2.32E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.88372819 -19.8281391702 -2.35E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.88372562 -19.8258060798 2.33E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.88372667 -19.8281501431 -2.34E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.88372589 -19.8258127035 2.34E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.88372626 -19.8281541385 -2.34E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.88372606 -19.8258151045 2.34E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8281555813 -2.34E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.88372613 -19.8258159681 2.34E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.88372616 -19.8281560988 -2.34E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.88372616 -19.8258162770 2.34E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.88372616 -19.8281562836 -2.34E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.88372616 -19.8258163870 2.34E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.88372616 -19.8281563493 -2.34E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8258164261 2.34E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.88372616 -19.8281563726 -2.34E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8258164400 2.34E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8281563809 -2.34E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8258164449 2.34E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8281563838 -2.34E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8258164466 2.34E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8281563848 -2.34E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8258164473 2.34E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8281563852 -2.34E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8258164475 2.34E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8281563853 -2.34E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8258164476 2.34E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8281563854 -2.34E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8258164476 2.34E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8281563854 -2.34E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.88372617 -19.8258164476 2.34E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0302044404 -0.0302044404
- Core density on regular grids: 7.7995382048 -0.2004617952
- Total charge density on r-space grids: -0.2306662357
- Total charge density g-space grids: -0.2306662357
-
- Overlap energy of the core charge distribution: 0.00000000000085
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 11.87788706006529
- Hartree energy: 15.88974915960076
- Exchange-correlation energy: -3.76056212134289
-
- Total energy: -19.82581644759082
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.512969196986234
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 14.51349378 -13.97844350 -3.23368131
- 2 2 H -1.45715941 -1.25368180 1.50684258
- 3 2 H -1.58846998 0.71855487 -0.29414974
- SUM OF ATOMIC FORCES 11.46786439 -14.51357042 -2.02098847 18.60752629
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 50
- TIME [fs] = 5.000000
- CONSERVED QUANTITY [hartree] = -0.134387670911E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.41 0.19
- ENERGY DRIFT PER ATOM [K] = 0.249219653837E+05 -0.296051505355E+04
- POTENTIAL ENERGY[hartree] = -0.195129691970E+02 -0.174334800894E+02
- KINETIC ENERGY [hartree] = 0.258706411739E+01 0.233248524031E+01
- TEMPERATURE [K] = 272309.754 245513.235
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.31321152 -18.0954353605 -1.81E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.73486914 -18.4404494272 -3.45E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.73560409 -18.6024510073 -1.62E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.75428931 -18.6965359763 -9.41E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.66511703 -18.7485234406 -5.20E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.76060993 -18.7789877051 -3.05E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.72505748 -18.7942744336 -1.53E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.75966542 -18.8041917085 -9.92E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.74760237 -18.8079566532 -3.76E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.75877185 -18.8116450808 -3.69E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.75458041 -18.8119860449 -3.41E-04
- 12 P_Mix/Diag. 0.40E+00 0.0 0.75815571 -18.8138472425 -1.86E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.75661463 -18.8131897185 6.58E-04
- 14 P_Mix/Diag. 0.40E+00 0.0 0.75779454 -18.8145156243 -1.33E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.75719670 -18.8135637078 9.52E-04
- 16 P_Mix/Diag. 0.40E+00 0.0 0.75760654 -18.8147286942 -1.16E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.75736612 -18.8136866839 1.04E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.75751667 -18.8148008619 -1.11E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.75741831 -18.8137296465 1.07E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.75747628 -18.8148267467 -1.10E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.75743592 -18.8137454317 1.08E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.75745893 -18.8148364329 -1.09E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.75744246 -18.8137514243 1.09E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.75745173 -18.8148401455 -1.09E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.75744507 -18.8137537346 1.09E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.75744882 -18.8148415808 -1.09E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.75744615 -18.8137546278 1.09E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.75744766 -18.8148421348 -1.09E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.75744661 -18.8137549713 1.09E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.75744721 -18.8148423470 -1.09E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.75744680 -18.8137551023 1.09E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.75744704 -18.8148424276 -1.09E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.75744687 -18.8137551517 1.09E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.75744697 -18.8148424578 -1.09E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.75744691 -18.8137551702 1.09E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.75744694 -18.8148424691 -1.09E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.75744692 -18.8137551770 1.09E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.75744693 -18.8148424732 -1.09E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.75744692 -18.8137551795 1.09E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.75744693 -18.8148424748 -1.09E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.75744693 -18.8137551804 1.09E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.75744693 -18.8148424753 -1.09E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.75744693 -18.8137551808 1.09E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.75744693 -18.8148424755 -1.09E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.75744693 -18.8137551809 1.09E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.75744693 -18.8148424756 -1.09E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.75744693 -18.8137551809 1.09E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.75744693 -18.8148424756 -1.09E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.75744693 -18.8137551809 1.09E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.75744693 -18.8148424756 -1.09E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0359480560 -0.0359480560
- Core density on regular grids: 7.8925571056 -0.1074428944
- Total charge density on r-space grids: -0.1433909505
- Total charge density g-space grids: -0.1433909505
-
- Overlap energy of the core charge distribution: 0.00000000000057
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.17027552834685
- Hartree energy: 16.65116358386600
- Exchange-correlation energy: -3.80339104192213
-
- Total energy: -18.81484247562354
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -18.606209256717385
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 15.66081938 -15.31146581 3.07905732
- 2 2 H -2.30432366 -2.16142818 2.22145589
- 3 2 H -1.56270939 1.80261356 0.87785568
- SUM OF ATOMIC FORCES 11.79378633 -15.67028044 6.17836889 20.56266829
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 51
- TIME [fs] = 5.100000
- CONSERVED QUANTITY [hartree] = -0.135831506789E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.49 0.20
- ENERGY DRIFT PER ATOM [K] = 0.972440651295E+04 -0.271179110127E+04
- POTENTIAL ENERGY[hartree] = -0.186062092567E+02 -0.174564747789E+02
- KINETIC ENERGY [hartree] = 0.146257075577E+01 0.231542809356E+01
- TEMPERATURE [K] = 153947.588 243717.830
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.65670446 -17.9704264885 -1.80E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.82141545 -17.9794401211 -9.01E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.79101598 -17.9880474601 -8.61E-03
- 4 P_Mix/Diag. 0.40E+00 0.0 0.79236582 -18.0012063180 -1.32E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.69966823 -18.0078679230 -6.66E-03
- 6 P_Mix/Diag. 0.40E+00 0.0 0.74168428 -18.0155089452 -7.64E-03
- 7 P_Mix/Diag. 0.40E+00 0.0 0.69599895 -18.0181220617 -2.61E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.71788758 -18.0224288793 -4.31E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.69834653 -18.0228056006 -3.77E-04
- 10 P_Mix/Diag. 0.40E+00 0.0 0.70811678 -18.0254963793 -2.69E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.70009718 -18.0248229848 6.73E-04
- 12 P_Mix/Diag. 0.40E+00 0.0 0.70424883 -18.0267929465 -1.97E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.70103444 -18.0256591929 1.13E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.70274825 -18.0273228209 -1.66E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.70148289 -18.0259957610 1.33E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.70217496 -18.0275336450 -1.54E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.70168437 -18.0261279841 1.41E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.70195874 -18.0276156583 -1.49E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.70177105 -18.0261788599 1.44E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.70187810 -18.0276469443 -1.47E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.70180713 -18.0261980810 1.45E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.70184831 -18.0276586740 -1.46E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.70182176 -18.0262052252 1.45E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.70183740 -18.0276630038 -1.46E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.70182756 -18.0262078419 1.46E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.70183344 -18.0276645798 -1.46E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.70182982 -18.0262087876 1.46E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.70183200 -18.0276651462 -1.46E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.70183068 -18.0262091253 1.46E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.70183148 -18.0276653474 -1.46E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.70183100 -18.0262092447 1.46E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.70183130 -18.0276654182 -1.46E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.70183112 -18.0262092864 1.46E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.70183123 -18.0276654429 -1.46E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.70183117 -18.0262093010 1.46E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.70183121 -18.0276654515 -1.46E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.70183118 -18.0262093060 1.46E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.70183120 -18.0276654545 -1.46E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.70183119 -18.0262093077 1.46E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.70183120 -18.0276654555 -1.46E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.70183119 -18.0262093083 1.46E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.70183119 -18.0276654558 -1.46E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.70183119 -18.0262093085 1.46E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.70183119 -18.0276654559 -1.46E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.70183119 -18.0262093086 1.46E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.70183119 -18.0276654560 -1.46E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.70183119 -18.0262093086 1.46E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.70183119 -18.0276654560 -1.46E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.70183119 -18.0262093086 1.46E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.70183119 -18.0276654560 -1.46E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0388536762 -0.0388536762
- Core density on regular grids: 7.9467570522 -0.0532429478
- Total charge density on r-space grids: -0.0920966241
- Total charge density g-space grids: -0.0920966241
-
- Overlap energy of the core charge distribution: 0.00000000000029
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.31181663690358
- Hartree energy: 17.31444976166893
- Exchange-correlation energy: -3.82104130866028
-
- Total energy: -18.02766545600233
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.878386320921202
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 14.84170359 -15.61102710 9.68738508
- 2 2 H -2.23711002 -2.50699697 2.50366683
- 3 2 H -1.82208565 2.21698809 1.66864108
- SUM OF ATOMIC FORCES 10.78250792 -15.90103599 13.85969299 23.68958658
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 52
- TIME [fs] = 5.200000
- CONSERVED QUANTITY [hartree] = -0.136647549735E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.55 0.21
- ENERGY DRIFT PER ATOM [K] = 0.113488404862E+04 -0.263781657915E+04
- POTENTIAL ENERGY[hartree] = -0.178783863209E+02 -0.174645884624E+02
- KINETIC ENERGY [hartree] = 0.616303764437E+00 0.228275262569E+01
- TEMPERATURE [K] = 64871.035 240278.469
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.68907305 -17.6000409183 -1.76E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.75096978 -17.6325442677 -3.25E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.67307169 -17.6561112327 -2.36E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.71145256 -17.6777462467 -2.16E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.58438307 -17.6900088417 -1.23E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.64454220 -17.7006751573 -1.07E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.58387224 -17.7056451039 -4.97E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.61247015 -17.7110054200 -5.36E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.58610466 -17.7125556292 -1.55E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.59850808 -17.7155381039 -2.98E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.58720197 -17.7155720500 -3.39E-05
- 12 P_Mix/Diag. 0.40E+00 0.0 0.59248759 -17.7175130114 -1.94E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.58764158 -17.7168852957 6.28E-04
- 14 P_Mix/Diag. 0.40E+00 0.0 0.58988676 -17.7183731100 -1.49E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.58780334 -17.7174578110 9.15E-04
- 16 P_Mix/Diag. 0.40E+00 0.0 0.58875859 -17.7187485498 -1.29E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.58785900 -17.7177081604 1.04E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.58826695 -17.7189129927 -1.20E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.58787668 -17.7178180375 1.09E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.58805173 -17.7189852923 -1.17E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.58788161 -17.7178664464 1.12E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.58795710 -17.7190172000 -1.15E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.58788260 -17.7178878527 1.13E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.58791533 -17.7190313320 -1.14E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.58788257 -17.7178973506 1.13E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.58789683 -17.7190376113 -1.14E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.58788236 -17.7179015776 1.14E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.58788861 -17.7190404094 -1.14E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.58788220 -17.7179034639 1.14E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.58788494 -17.7190416594 -1.14E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.58788209 -17.7179043075 1.14E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.58788331 -17.7190422190 -1.14E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.58788204 -17.7179046856 1.14E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.58788257 -17.7190424700 -1.14E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.58788201 -17.7179048553 1.14E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.58788225 -17.7190425827 -1.14E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.58788199 -17.7179049316 1.14E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.58788210 -17.7190426334 -1.14E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.58788198 -17.7179049659 1.14E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.58788203 -17.7190426562 -1.14E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.58788198 -17.7179049814 1.14E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.58788200 -17.7190426665 -1.14E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.58788198 -17.7179049883 1.14E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.58788199 -17.7190426712 -1.14E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.58788198 -17.7179049915 1.14E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.58788198 -17.7190426732 -1.14E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.58788198 -17.7179049929 1.14E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.58788198 -17.7190426742 -1.14E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.58788198 -17.7179049936 1.14E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.58788198 -17.7190426746 -1.14E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0380987205 -0.0380987205
- Core density on regular grids: 7.9315797131 -0.0684202869
- Total charge density on r-space grids: -0.1065190074
- Total charge density g-space grids: -0.1065190074
-
- Overlap energy of the core charge distribution: 0.00000000000011
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.31960991932766
- Hartree energy: 17.61145538573653
- Exchange-correlation energy: -3.81721743376275
-
- Total energy: -17.71904267461330
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.598685384606743
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 13.83165482 -15.95469238 14.13199039
- 2 2 H -1.93609473 -2.20812127 2.26260894
- 3 2 H -2.12587647 2.04900537 1.74592592
- SUM OF ATOMIC FORCES 9.76968362 -16.11380827 18.14052524 26.15683833
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 53
- TIME [fs] = 5.300000
- CONSERVED QUANTITY [hartree] = -0.136981480355E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.21
- ENERGY DRIFT PER ATOM [K] = -0.238001008463E+04 -0.263295230567E+04
- POTENTIAL ENERGY[hartree] = -0.175986853846E+02 -0.174671185930E+02
- KINETIC ENERGY [hartree] = 0.287762476764E+00 0.224511130213E+01
- TEMPERATURE [K] = 30289.365 236316.410
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.29425686 -17.8269502169 -1.78E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.63592081 -17.8411916336 -1.42E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.56096680 -17.8612215480 -2.00E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.55175105 -17.8822617154 -2.10E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.46081654 -17.8957546904 -1.35E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.49187486 -17.9071659758 -1.14E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.43983674 -17.9135636871 -6.40E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.46031967 -17.9194469572 -5.88E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.43537823 -17.9221210163 -2.67E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.44497022 -17.9253027885 -3.18E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.43308256 -17.9261962864 -8.93E-04
- 12 P_Mix/Diag. 0.40E+00 0.0 0.43745401 -17.9281019421 -1.91E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.43170935 -17.9281582737 -5.63E-05
- 14 P_Mix/Diag. 0.40E+00 0.0 0.43370518 -17.9294606928 -1.30E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.43087568 -17.9291204974 3.40E-04
- 16 P_Mix/Diag. 0.40E+00 0.0 0.43179970 -17.9301335411 -1.01E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.43037827 -17.9296021856 5.31E-04
- 18 P_Mix/Diag. 0.40E+00 0.0 0.43081482 -17.9304735564 -8.71E-04
- 19 P_Mix/Diag. 0.40E+00 0.0 0.43008764 -17.9298480464 6.26E-04
- 20 P_Mix/Diag. 0.40E+00 0.0 0.43029869 -17.9306485482 -8.01E-04
- 21 P_Mix/Diag. 0.40E+00 0.0 0.42992083 -17.9299756560 6.73E-04
- 22 P_Mix/Diag. 0.40E+00 0.0 0.43002525 -17.9307399925 -7.64E-04
- 23 P_Mix/Diag. 0.40E+00 0.0 0.42982641 -17.9300427913 6.97E-04
- 24 P_Mix/Diag. 0.40E+00 0.0 0.42987918 -17.9307883556 -7.46E-04
- 25 P_Mix/Diag. 0.40E+00 0.0 0.42977351 -17.9300784807 7.10E-04
- 26 P_Mix/Diag. 0.40E+00 0.0 0.42980068 -17.9308141674 -7.36E-04
- 27 P_Mix/Diag. 0.40E+00 0.0 0.42974410 -17.9300976006 7.17E-04
- 28 P_Mix/Diag. 0.40E+00 0.0 0.42975829 -17.9308280352 -7.30E-04
- 29 P_Mix/Diag. 0.40E+00 0.0 0.42972784 -17.9301079011 7.20E-04
- 30 P_Mix/Diag. 0.40E+00 0.0 0.42973534 -17.9308355215 -7.28E-04
- 31 P_Mix/Diag. 0.40E+00 0.0 0.42971888 -17.9301134724 7.22E-04
- 32 P_Mix/Diag. 0.40E+00 0.0 0.42972288 -17.9308395764 -7.26E-04
- 33 P_Mix/Diag. 0.40E+00 0.0 0.42971396 -17.9301164940 7.23E-04
- 34 P_Mix/Diag. 0.40E+00 0.0 0.42971611 -17.9308417778 -7.25E-04
- 35 P_Mix/Diag. 0.40E+00 0.0 0.42971126 -17.9301181359 7.24E-04
- 36 P_Mix/Diag. 0.40E+00 0.0 0.42971242 -17.9308429748 -7.25E-04
- 37 P_Mix/Diag. 0.40E+00 0.0 0.42970979 -17.9301190293 7.24E-04
- 38 P_Mix/Diag. 0.40E+00 0.0 0.42971042 -17.9308436264 -7.25E-04
- 39 P_Mix/Diag. 0.40E+00 0.0 0.42970898 -17.9301195158 7.24E-04
- 40 P_Mix/Diag. 0.40E+00 0.0 0.42970932 -17.9308439814 -7.24E-04
- 41 P_Mix/Diag. 0.40E+00 0.0 0.42970854 -17.9301197809 7.24E-04
- 42 P_Mix/Diag. 0.40E+00 0.0 0.42970873 -17.9308441749 -7.24E-04
- 43 P_Mix/Diag. 0.40E+00 0.0 0.42970830 -17.9301199254 7.24E-04
- 44 P_Mix/Diag. 0.40E+00 0.0 0.42970840 -17.9308442803 -7.24E-04
- 45 P_Mix/Diag. 0.40E+00 0.0 0.42970817 -17.9301200042 7.24E-04
- 46 P_Mix/Diag. 0.40E+00 0.0 0.42970822 -17.9308443378 -7.24E-04
- 47 P_Mix/Diag. 0.40E+00 0.0 0.42970810 -17.9301200472 7.24E-04
- 48 P_Mix/Diag. 0.40E+00 0.0 0.42970813 -17.9308443692 -7.24E-04
- 49 P_Mix/Diag. 0.40E+00 0.0 0.42970806 -17.9301200706 7.24E-04
- 50 P_Mix/Diag. 0.40E+00 0.0 0.42970807 -17.9308443863 -7.24E-04
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0364497797 -0.0364497797
- Core density on regular grids: 7.8579015086 -0.1420984914
- Total charge density on r-space grids: -0.1785482711
- Total charge density g-space grids: -0.1785482711
-
- Overlap energy of the core charge distribution: 0.00000000000003
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.26766487984327
- Hartree energy: 17.43948510196390
- Exchange-correlation energy: -3.80510382220523
-
- Total energy: -17.93084438631287
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.825306105907195
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 13.25916307 -16.61740392 15.49008355
- 2 2 H -1.73356026 -1.16563901 1.25214916
- 3 2 H -1.89456762 1.33573959 1.25512536
- SUM OF ATOMIC FORCES 9.63103519 -16.44730334 17.99735807 26.21403295
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 54
- TIME [fs] = 5.400000
- CONSERVED QUANTITY [hartree] = -0.137159730944E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.22
- ENERGY DRIFT PER ATOM [K] = -0.425624398933E+04 -0.266301326278E+04
- POTENTIAL ENERGY[hartree] = -0.178253061059E+02 -0.174737516951E+02
- KINETIC ENERGY [hartree] = 0.483937567856E+00 0.221249697371E+01
- TEMPERATURE [K] = 50938.405 232883.484
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.13420574 -18.3719561217 -1.84E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.76609475 -18.3710180544 9.38E-04
- 3 P_Mix/Diag. 0.40E+00 0.0 0.56403744 -18.3907958874 -1.98E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.48791479 -18.4129895063 -2.22E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.46287794 -18.4288316279 -1.58E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.41872001 -18.4416883048 -1.29E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.41419180 -18.4498030746 -8.11E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.39171595 -18.4565121906 -6.71E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.38973619 -18.4603060758 -3.79E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.37843087 -18.4638695608 -3.56E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.37705908 -18.4655247660 -1.66E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.37122678 -18.4675524253 -2.03E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.37027013 -18.4681692187 -6.17E-04
- 14 P_Mix/Diag. 0.40E+00 0.0 0.36712671 -18.4694447286 -1.28E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.36651958 -18.4695503333 -1.06E-04
- 16 P_Mix/Diag. 0.40E+00 0.0 0.36473077 -18.4704486858 -8.98E-04
- 17 P_Mix/Diag. 0.40E+00 0.0 0.36439258 -18.4702953612 1.53E-04
- 18 P_Mix/Diag. 0.40E+00 0.0 0.36330972 -18.4709983537 -7.03E-04
- 19 P_Mix/Diag. 0.40E+00 0.0 0.36316175 -18.4707093191 2.89E-04
- 20 P_Mix/Diag. 0.40E+00 0.0 0.36245978 -18.4713076062 -5.98E-04
- 21 P_Mix/Diag. 0.40E+00 0.0 0.36243904 -18.4709450041 3.63E-04
- 22 P_Mix/Diag. 0.40E+00 0.0 0.36194900 -18.4714853984 -5.40E-04
- 23 P_Mix/Diag. 0.40E+00 0.0 0.36201037 -18.4710817212 4.04E-04
- 24 P_Mix/Diag. 0.40E+00 0.0 0.36164122 -18.4715892714 -5.08E-04
- 25 P_Mix/Diag. 0.40E+00 0.0 0.36175438 -18.4711621112 4.27E-04
- 26 P_Mix/Diag. 0.40E+00 0.0 0.36152798 -18.4716506561 -4.89E-04
- 27 P_Mix/Diag. 0.40E+00 0.0 0.36160082 -18.4712098300 4.41E-04
- 28 P_Mix/Diag. 0.40E+00 0.0 0.36146497 -18.4716872185 -4.77E-04
- 29 P_Mix/Diag. 0.40E+00 0.0 0.36150844 -18.4712383378 4.49E-04
- 30 P_Mix/Diag. 0.40E+00 0.0 0.36142670 -18.4717091111 -4.71E-04
- 31 P_Mix/Diag. 0.40E+00 0.0 0.36145277 -18.4712554413 4.54E-04
- 32 P_Mix/Diag. 0.40E+00 0.0 0.36140349 -18.4717222655 -4.67E-04
- 33 P_Mix/Diag. 0.40E+00 0.0 0.36141917 -18.4712657314 4.57E-04
- 34 P_Mix/Diag. 0.40E+00 0.0 0.36138943 -18.4717301874 -4.64E-04
- 35 P_Mix/Diag. 0.40E+00 0.0 0.36139888 -18.4712719335 4.58E-04
- 36 P_Mix/Diag. 0.40E+00 0.0 0.36138092 -18.4717349651 -4.63E-04
- 37 P_Mix/Diag. 0.40E+00 0.0 0.36138662 -18.4712756760 4.59E-04
- 38 P_Mix/Diag. 0.40E+00 0.0 0.36137577 -18.4717378492 -4.62E-04
- 39 P_Mix/Diag. 0.40E+00 0.0 0.36137922 -18.4712779360 4.60E-04
- 40 P_Mix/Diag. 0.40E+00 0.0 0.36137266 -18.4717395913 -4.62E-04
- 41 P_Mix/Diag. 0.40E+00 0.0 0.36137474 -18.4712793013 4.60E-04
- 42 P_Mix/Diag. 0.40E+00 0.0 0.36137077 -18.4717406439 -4.61E-04
- 43 P_Mix/Diag. 0.40E+00 0.0 0.36137203 -18.4712801265 4.61E-04
- 44 P_Mix/Diag. 0.40E+00 0.0 0.36136964 -18.4717412802 -4.61E-04
- 45 P_Mix/Diag. 0.40E+00 0.0 0.36137039 -18.4712806252 4.61E-04
- 46 P_Mix/Diag. 0.40E+00 0.0 0.36136895 -18.4717416647 -4.61E-04
- 47 P_Mix/Diag. 0.40E+00 0.0 0.36136941 -18.4712809267 4.61E-04
- 48 P_Mix/Diag. 0.40E+00 0.0 0.36136853 -18.4717418972 -4.61E-04
- 49 P_Mix/Diag. 0.40E+00 0.0 0.36136881 -18.4712811090 4.61E-04
- 50 P_Mix/Diag. 0.40E+00 0.0 0.36136828 -18.4717420378 -4.61E-04
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0358419079 -0.0358419079
- Core density on regular grids: 7.7841236561 -0.2158763439
- Total charge density on r-space grids: -0.2517182519
- Total charge density g-space grids: -0.2517182519
-
- Overlap energy of the core charge distribution: 0.00000000000001
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.21565272331552
- Hartree energy: 16.94287043661948
- Exchange-correlation energy: -3.79737465181849
-
- Total energy: -18.47174203779831
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -18.369369000960234
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 13.18573329 -17.15595262 13.88824377
- 2 2 H -1.71560246 0.23215851 -0.23716236
- 3 2 H -0.69159050 0.38170760 0.60569845
- SUM OF ATOMIC FORCES 10.77854033 -16.54208651 14.25677986 24.35309692
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 55
- TIME [fs] = 5.500000
- CONSERVED QUANTITY [hartree] = -0.137175981880E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.47 0.22
- ENERGY DRIFT PER ATOM [K] = -0.442729843389E+04 -0.269509117498E+04
- POTENTIAL ENERGY[hartree] = -0.183693690010E+02 -0.174900356461E+02
- KINETIC ENERGY [hartree] = 0.100293254379E+01 0.219050489317E+01
- TEMPERATURE [K] = 105566.890 230568.637
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.38031123 -19.0314716205 -1.90E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.91533394 -19.0213974012 1.01E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.63629605 -19.0448335687 -2.34E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.58566238 -19.0715053463 -2.67E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.52231584 -19.0910662723 -1.96E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.49828354 -19.1066904678 -1.56E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.47369343 -19.1168122719 -1.01E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.46240932 -19.1249599563 -8.15E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.44952726 -19.1297841701 -4.82E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.44401076 -19.1340957703 -4.31E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.43653003 -19.1362967282 -2.20E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.43364303 -19.1387307977 -2.43E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.42910925 -19.1396540177 -9.23E-04
- 14 P_Mix/Diag. 0.40E+00 0.0 0.42750850 -19.1411628380 -1.51E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.42470167 -19.1414518233 -2.89E-04
- 16 P_Mix/Diag. 0.40E+00 0.0 0.42377434 -19.1424909128 -1.04E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.42201662 -19.1424537236 3.72E-05
- 18 P_Mix/Diag. 0.40E+00 0.0 0.42146217 -19.1432445969 -7.91E-04
- 19 P_Mix/Diag. 0.40E+00 0.0 0.42035433 -19.1430324638 2.12E-04
- 20 P_Mix/Diag. 0.40E+00 0.0 0.42001550 -19.1436865473 -6.54E-04
- 21 P_Mix/Diag. 0.40E+00 0.0 0.41931465 -19.1433766184 3.10E-04
- 22 P_Mix/Diag. 0.40E+00 0.0 0.41910454 -19.1439523844 -5.76E-04
- 23 P_Mix/Diag. 0.40E+00 0.0 0.41866019 -19.1435857817 3.67E-04
- 24 P_Mix/Diag. 0.40E+00 0.0 0.41852865 -19.1441152836 -5.30E-04
- 25 P_Mix/Diag. 0.40E+00 0.0 0.41824654 -19.1437148859 4.00E-04
- 26 P_Mix/Diag. 0.40E+00 0.0 0.41816368 -19.1442164026 -5.02E-04
- 27 P_Mix/Diag. 0.40E+00 0.0 0.41798443 -19.1437954221 4.21E-04
- 28 P_Mix/Diag. 0.40E+00 0.0 0.41793204 -19.1442797212 -4.84E-04
- 29 P_Mix/Diag. 0.40E+00 0.0 0.41781808 -19.1438460169 4.34E-04
- 30 P_Mix/Diag. 0.40E+00 0.0 0.41778487 -19.1443195986 -4.74E-04
- 31 P_Mix/Diag. 0.40E+00 0.0 0.41771240 -19.1438779487 4.42E-04
- 32 P_Mix/Diag. 0.40E+00 0.0 0.41769131 -19.1443448071 -4.67E-04
- 33 P_Mix/Diag. 0.40E+00 0.0 0.41764521 -19.1438981622 4.47E-04
- 34 P_Mix/Diag. 0.40E+00 0.0 0.41763182 -19.1443607811 -4.63E-04
- 35 P_Mix/Diag. 0.40E+00 0.0 0.41760249 -19.1439109822 4.50E-04
- 36 P_Mix/Diag. 0.40E+00 0.0 0.41759397 -19.1443709191 -4.60E-04
- 37 P_Mix/Diag. 0.40E+00 0.0 0.41757531 -19.1439191231 4.52E-04
- 38 P_Mix/Diag. 0.40E+00 0.0 0.41756989 -19.1443773596 -4.58E-04
- 39 P_Mix/Diag. 0.40E+00 0.0 0.41755802 -19.1439242967 4.53E-04
- 40 P_Mix/Diag. 0.40E+00 0.0 0.41755457 -19.1443814537 -4.57E-04
- 41 P_Mix/Diag. 0.40E+00 0.0 0.41754702 -19.1439275861 4.54E-04
- 42 P_Mix/Diag. 0.40E+00 0.0 0.41754482 -19.1443840572 -4.56E-04
- 43 P_Mix/Diag. 0.40E+00 0.0 0.41754002 -19.1439296783 4.54E-04
- 44 P_Mix/Diag. 0.40E+00 0.0 0.41753862 -19.1443857133 -4.56E-04
- 45 P_Mix/Diag. 0.40E+00 0.0 0.41753556 -19.1439310093 4.55E-04
- 46 P_Mix/Diag. 0.40E+00 0.0 0.41753467 -19.1443867669 -4.56E-04
- 47 P_Mix/Diag. 0.40E+00 0.0 0.41753273 -19.1439318561 4.55E-04
- 48 P_Mix/Diag. 0.40E+00 0.0 0.41753216 -19.1443874373 -4.56E-04
- 49 P_Mix/Diag. 0.40E+00 0.0 0.41753092 -19.1439323949 4.55E-04
- 50 P_Mix/Diag. 0.40E+00 0.0 0.41753056 -19.1443878638 -4.55E-04
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0360721847 -0.0360721847
- Core density on regular grids: 7.7646574889 -0.2353425111
- Total charge density on r-space grids: -0.2714146958
- Total charge density g-space grids: -0.2714146958
-
- Overlap energy of the core charge distribution: 0.00000000000001
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.16621123347804
- Hartree energy: 16.31966896105228
- Exchange-correlation energy: -3.79737751245597
-
- Total energy: -19.14438786384048
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.034914721781519
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 13.36567918 -16.30601902 9.80326929
- 2 2 H -1.62727187 1.32528915 -1.39389559
- 3 2 H 0.86582589 -0.51466457 0.00437978
- SUM OF ATOMIC FORCES 12.60423320 -15.49539444 8.41375348 21.67406725
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 56
- TIME [fs] = 5.600000
- CONSERVED QUANTITY [hartree] = -0.137081511847E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.22
- ENERGY DRIFT PER ATOM [K] = -0.343292372209E+04 -0.270826675618E+04
- POTENTIAL ENERGY[hartree] = -0.190349147218E+02 -0.175176227725E+02
- KINETIC ENERGY [hartree] = 0.163725714632E+01 0.218062546912E+01
- TEMPERATURE [K] = 172334.766 229528.747
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.61690882 -19.7154684635 -1.97E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.97308926 -19.6941341658 2.13E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.72313450 -19.7179058129 -2.38E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.64444115 -19.7478710392 -3.00E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.58992238 -19.7694237177 -2.16E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.56123193 -19.7871229308 -1.77E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.54008419 -19.7980599451 -1.09E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.52921527 -19.8072285810 -9.17E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.51815531 -19.8121354874 -4.91E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.51400692 -19.8169504721 -4.81E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.50790455 -19.8188980555 -1.95E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.50624179 -19.8216220931 -2.72E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.50286287 -19.8221617586 -5.40E-04
- 14 P_Mix/Diag. 0.40E+00 0.0 0.50215857 -19.8238911280 -1.73E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.50029336 -19.8237604329 1.31E-04
- 16 P_Mix/Diag. 0.40E+00 0.0 0.49997902 -19.8250122987 -1.25E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.49895257 -19.8245580521 4.54E-04
- 18 P_Mix/Diag. 0.40E+00 0.0 0.49880563 -19.8255767529 -1.02E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.49824211 -19.8249633803 6.13E-04
- 20 P_Mix/Diag. 0.40E+00 0.0 0.49817070 -19.8258659740 -9.03E-04
- 21 P_Mix/Diag. 0.40E+00 0.0 0.49786188 -19.8251727724 6.93E-04
- 22 P_Mix/Diag. 0.40E+00 0.0 0.49782608 -19.8260164342 -8.44E-04
- 23 P_Mix/Diag. 0.40E+00 0.0 0.49765707 -19.8252824371 7.34E-04
- 24 P_Mix/Diag. 0.40E+00 0.0 0.49763869 -19.8260956769 -8.13E-04
- 25 P_Mix/Diag. 0.40E+00 0.0 0.49754630 -19.8253404980 7.55E-04
- 26 P_Mix/Diag. 0.40E+00 0.0 0.49753669 -19.8261378119 -7.97E-04
- 27 P_Mix/Diag. 0.40E+00 0.0 0.49748622 -19.8253714929 7.66E-04
- 28 P_Mix/Diag. 0.40E+00 0.0 0.49748113 -19.8261603769 -7.89E-04
- 29 P_Mix/Diag. 0.40E+00 0.0 0.49745358 -19.8253881403 7.72E-04
- 30 P_Mix/Diag. 0.40E+00 0.0 0.49745086 -19.8261725248 -7.84E-04
- 31 P_Mix/Diag. 0.40E+00 0.0 0.49743583 -19.8253971212 7.75E-04
- 32 P_Mix/Diag. 0.40E+00 0.0 0.49743437 -19.8261790893 -7.82E-04
- 33 P_Mix/Diag. 0.40E+00 0.0 0.49742617 -19.8254019815 7.77E-04
- 34 P_Mix/Diag. 0.40E+00 0.0 0.49742538 -19.8261826459 -7.81E-04
- 35 P_Mix/Diag. 0.40E+00 0.0 0.49742091 -19.8254046175 7.78E-04
- 36 P_Mix/Diag. 0.40E+00 0.0 0.49742048 -19.8261845765 -7.80E-04
- 37 P_Mix/Diag. 0.40E+00 0.0 0.49741804 -19.8254060495 7.79E-04
- 38 P_Mix/Diag. 0.40E+00 0.0 0.49741781 -19.8261856258 -7.80E-04
- 39 P_Mix/Diag. 0.40E+00 0.0 0.49741648 -19.8254068281 7.79E-04
- 40 P_Mix/Diag. 0.40E+00 0.0 0.49741635 -19.8261861966 -7.79E-04
- 41 P_Mix/Diag. 0.40E+00 0.0 0.49741563 -19.8254072518 7.79E-04
- 42 P_Mix/Diag. 0.40E+00 0.0 0.49741556 -19.8261865073 -7.79E-04
- 43 P_Mix/Diag. 0.40E+00 0.0 0.49741517 -19.8254074825 7.79E-04
- 44 P_Mix/Diag. 0.40E+00 0.0 0.49741513 -19.8261866765 -7.79E-04
- 45 P_Mix/Diag. 0.40E+00 0.0 0.49741491 -19.8254076081 7.79E-04
- 46 P_Mix/Diag. 0.40E+00 0.0 0.49741489 -19.8261867687 -7.79E-04
- 47 P_Mix/Diag. 0.40E+00 0.0 0.49741478 -19.8254076766 7.79E-04
- 48 P_Mix/Diag. 0.40E+00 0.0 0.49741477 -19.8261868189 -7.79E-04
- 49 P_Mix/Diag. 0.40E+00 0.0 0.49741470 -19.8254077139 7.79E-04
- 50 P_Mix/Diag. 0.40E+00 0.0 0.49741470 -19.8261868462 -7.79E-04
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0358493270 -0.0358493270
- Core density on regular grids: 7.7870132388 -0.2129867612
- Total charge density on r-space grids: -0.2488360882
- Total charge density g-space grids: -0.2488360882
-
- Overlap energy of the core charge distribution: 0.00000000000001
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.04850551505958
- Hartree energy: 15.74837971352203
- Exchange-correlation energy: -3.79018152887786
-
- Total energy: -19.82618684621109
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.672027257348084
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 13.53101434 -12.01216921 4.27556291
- 2 2 H -0.58056997 1.84008550 -1.87203749
- 3 2 H 1.78437135 -1.40544847 -0.73320229
- SUM OF ATOMIC FORCES 14.73481572 -11.57753218 1.67032313 18.81340015
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 57
- TIME [fs] = 5.700000
- CONSERVED QUANTITY [hartree] = -0.136712369210E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.23
- ENERGY DRIFT PER ATOM [K] = 0.452605821285E+03 -0.265281285131E+04
- POTENTIAL ENERGY[hartree] = -0.196720272573E+02 -0.175554193424E+02
- KINETIC ENERGY [hartree] = 0.225184071538E+01 0.218187485940E+01
- TEMPERATURE [K] = 237024.736 229660.255
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.97461231 -20.0618243763 -2.01E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.92853849 -20.0961284764 -3.43E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.92114544 -20.1496913861 -5.36E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.84343684 -20.1954421134 -4.58E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.76777674 -20.2257217063 -3.03E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.79145372 -20.2461939222 -2.05E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.72764315 -20.2588686038 -1.27E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.76369625 -20.2672387611 -8.37E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.73642373 -20.2720322709 -4.79E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.75236738 -20.2753727361 -3.34E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.74146947 -20.2769986453 -1.63E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.74801157 -20.2783797305 -1.38E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.74379059 -20.2788012811 -4.22E-04
- 14 P_Mix/Diag. 0.40E+00 0.0 0.74637365 -20.2794529654 -6.52E-04
- 15 P_Mix/Diag. 0.40E+00 0.0 0.74477088 -20.2794349919 1.80E-05
- 16 P_Mix/Diag. 0.40E+00 0.0 0.74576438 -20.2798249552 -3.90E-04
- 17 P_Mix/Diag. 0.40E+00 0.0 0.74516403 -20.2796518938 1.73E-04
- 18 P_Mix/Diag. 0.40E+00 0.0 0.74553887 -20.2799508091 -2.99E-04
- 19 P_Mix/Diag. 0.40E+00 0.0 0.74531601 -20.2797245490 2.26E-04
- 20 P_Mix/Diag. 0.40E+00 0.0 0.74545548 -20.2799925989 -2.68E-04
- 21 P_Mix/Diag. 0.40E+00 0.0 0.74537316 -20.2797485072 2.44E-04
- 22 P_Mix/Diag. 0.40E+00 0.0 0.74542458 -20.2800063067 -2.58E-04
- 23 P_Mix/Diag. 0.40E+00 0.0 0.74539421 -20.2797563409 2.50E-04
- 24 P_Mix/Diag. 0.40E+00 0.0 0.74541307 -20.2800107846 -2.54E-04
- 25 P_Mix/Diag. 0.40E+00 0.0 0.74540186 -20.2797589035 2.52E-04
- 26 P_Mix/Diag. 0.40E+00 0.0 0.74540877 -20.2800122557 -2.53E-04
- 27 P_Mix/Diag. 0.40E+00 0.0 0.74540461 -20.2797597510 2.53E-04
- 28 P_Mix/Diag. 0.40E+00 0.0 0.74540715 -20.2800127469 -2.53E-04
- 29 P_Mix/Diag. 0.40E+00 0.0 0.74540560 -20.2797600374 2.53E-04
- 30 P_Mix/Diag. 0.40E+00 0.0 0.74540654 -20.2800129153 -2.53E-04
- 31 P_Mix/Diag. 0.40E+00 0.0 0.74540596 -20.2797601371 2.53E-04
- 32 P_Mix/Diag. 0.40E+00 0.0 0.74540630 -20.2800129749 -2.53E-04
- 33 P_Mix/Diag. 0.40E+00 0.0 0.74540609 -20.2797601729 2.53E-04
- 34 P_Mix/Diag. 0.40E+00 0.0 0.74540621 -20.2800129968 -2.53E-04
- 35 P_Mix/Diag. 0.40E+00 0.0 0.74540613 -20.2797601863 2.53E-04
- 36 P_Mix/Diag. 0.40E+00 0.0 0.74540618 -20.2800130050 -2.53E-04
- 37 P_Mix/Diag. 0.40E+00 0.0 0.74540615 -20.2797601913 2.53E-04
- 38 P_Mix/Diag. 0.40E+00 0.0 0.74540617 -20.2800130081 -2.53E-04
- 39 P_Mix/Diag. 0.40E+00 0.0 0.74540616 -20.2797601933 2.53E-04
- 40 P_Mix/Diag. 0.40E+00 0.0 0.74540616 -20.2800130094 -2.53E-04
- 41 P_Mix/Diag. 0.40E+00 0.0 0.74540616 -20.2797601941 2.53E-04
- 42 P_Mix/Diag. 0.40E+00 0.0 0.74540616 -20.2800130098 -2.53E-04
- 43 P_Mix/Diag. 0.40E+00 0.0 0.74540616 -20.2797601944 2.53E-04
- 44 P_Mix/Diag. 0.40E+00 0.0 0.74540616 -20.2800130100 -2.53E-04
- 45 P_Mix/Diag. 0.40E+00 0.0 0.74540616 -20.2797601945 2.53E-04
- 46 P_Mix/Diag. 0.40E+00 0.0 0.74540616 -20.2800130101 -2.53E-04
- 47 P_Mix/Diag. 0.40E+00 0.0 0.74540616 -20.2797601945 2.53E-04
- 48 P_Mix/Diag. 0.40E+00 0.0 0.74540616 -20.2800130101 -2.53E-04
- 49 P_Mix/Diag. 0.40E+00 0.0 0.74540616 -20.2797601945 2.53E-04
- 50 P_Mix/Diag. 0.40E+00 0.0 0.74540616 -20.2800130101 -2.53E-04
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0332430702 -0.0332430702
- Core density on regular grids: 7.8209111302 -0.1790888698
- Total charge density on r-space grids: -0.2123319400
- Total charge density g-space grids: -0.2123319400
-
- Overlap energy of the core charge distribution: 0.00000000000003
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 11.82496180602485
- Hartree energy: 15.48450550163305
- Exchange-correlation energy: -3.75658977187723
-
- Total energy: -20.28001301013414
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.987784882854655
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 13.22790777 -3.42827124 -1.08005212
- 2 2 H 1.23862667 2.12927310 -2.12155491
- 3 2 H 1.90420069 -2.07015544 -1.45966116
- SUM OF ATOMIC FORCES 16.37073513 -3.36915359 -4.66126820 17.35164504
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 58
- TIME [fs] = 5.800000
- CONSERVED QUANTITY [hartree] = -0.135027931888E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.42 0.23
- ENERGY DRIFT PER ATOM [K] = 0.181826925564E+05 -0.229357999945E+04
- POTENTIAL ENERGY[hartree] = -0.199877848829E+02 -0.175973566793E+02
- KINETIC ENERGY [hartree] = 0.266045250867E+01 0.219012619818E+01
- TEMPERATURE [K] = 280034.485 230528.776
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.33764585 -19.8969778915 -1.99E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.84216811 -20.1337884602 -2.37E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 1.18776321 -20.2507616962 -1.17E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.98333379 -20.3144166494 -6.37E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 1.00827996 -20.3620355107 -4.76E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.95557816 -20.3804505006 -1.84E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.98892714 -20.4016942429 -2.12E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.97149010 -20.4038441938 -2.15E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.98287622 -20.4155852738 -1.17E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.97708322 -20.4120039231 3.58E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.98083278 -20.4204112067 -8.41E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.97893998 -20.4148374841 5.57E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.98015850 -20.4220863641 -7.25E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.97953920 -20.4158230249 6.26E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.97993545 -20.4226698494 -6.85E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.97973045 -20.4161674806 6.50E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.97986060 -20.4228742618 -6.71E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.97979159 -20.4162886401 6.59E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.97983502 -20.4229463484 -6.66E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.97981135 -20.4163315389 6.61E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.97982611 -20.4229719340 -6.64E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.97981786 -20.4163468198 6.63E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.97982297 -20.4229810665 -6.63E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.97982004 -20.4163522907 6.63E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.97982184 -20.4229843414 -6.63E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.97982079 -20.4163542573 6.63E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.97982143 -20.4229855201 -6.63E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.97982105 -20.4163549665 6.63E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.97982129 -20.4229859455 -6.63E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.97982115 -20.4163552228 6.63E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.97982123 -20.4229860994 -6.63E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.97982118 -20.4163553156 6.63E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.97982121 -20.4229861552 -6.63E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.97982119 -20.4163553493 6.63E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4229861754 -6.63E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4163553615 6.63E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4229861828 -6.63E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4163553660 6.63E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4229861854 -6.63E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4163553676 6.63E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4229861864 -6.63E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4163553682 6.63E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4229861868 -6.63E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4163553684 6.63E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4229861869 -6.63E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4163553685 6.63E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4229861869 -6.63E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4163553685 6.63E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4229861869 -6.63E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.97982120 -20.4163553685 6.63E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0284699278 -0.0284699278
- Core density on regular grids: 7.8375596193 -0.1624403807
- Total charge density on r-space grids: -0.1909103086
- Total charge density g-space grids: -0.1909103086
-
- Overlap energy of the core charge distribution: 0.00000000000014
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 11.61043431702634
- Hartree energy: 15.52791129004035
- Exchange-correlation energy: -3.72181042967017
-
- Total energy: -20.41635536851818
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.011583654037555
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 10.77021673 5.73650095 -5.27616295
- 2 2 H 2.10779033 2.25438618 -2.28917262
- 3 2 H 1.63589659 -2.19292693 -1.68332159
- SUM OF ATOMIC FORCES 14.51390365 5.79796019 -9.24865715 18.16060023
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 59
- TIME [fs] = 5.900000
- CONSERVED QUANTITY [hartree] = -0.133196869572E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.24
- ENERGY DRIFT PER ATOM [K] = 0.374561278280E+05 -0.161985613797E+04
- POTENTIAL ENERGY[hartree] = -0.200115836540E+02 -0.176382757806E+02
- KINETIC ENERGY [hartree] = 0.278223036991E+01 0.220016186211E+01
- TEMPERATURE [K] = 292852.605 231585.112
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.29762694 -19.8957638441 -1.99E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.82729147 -20.0992896568 -2.04E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 1.04187692 -20.2189528816 -1.20E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.93154177 -20.2804568969 -6.15E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.83459335 -20.3344959933 -5.40E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.88186119 -20.3534655363 -1.90E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.83165034 -20.3792539582 -2.58E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.86236101 -20.3803928796 -1.14E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.84044943 -20.3953899034 -1.50E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.85396590 -20.3899536236 5.44E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.84488152 -20.4010666135 -1.11E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.85049125 -20.3932923007 7.77E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.84677805 -20.4030430646 -9.75E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.84906014 -20.3944536517 8.59E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.84755999 -20.4037310029 -9.28E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.84847623 -20.3948589739 8.87E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.84787631 -20.4039716788 -9.11E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.84824056 -20.3950014083 8.97E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.84800289 -20.4040565079 -9.06E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.84814650 -20.3950518521 9.00E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.84805312 -20.4040866356 -9.03E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.84810934 -20.3950698451 9.02E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.84807291 -20.4040974069 -9.03E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.84809479 -20.3950763006 9.02E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.84808065 -20.4041012782 -9.02E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.84808913 -20.3950786268 9.02E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.84808367 -20.4041026749 -9.02E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.84808694 -20.3950794678 9.02E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.84808484 -20.4041031803 -9.02E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.84808609 -20.3950797725 9.02E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.84808529 -20.4041033635 -9.02E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.84808577 -20.3950798831 9.02E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.84808546 -20.4041034300 -9.02E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.84808564 -20.3950799233 9.02E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.84808553 -20.4041034542 -9.02E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.84808560 -20.3950799380 9.02E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.84808555 -20.4041034630 -9.02E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.84808558 -20.3950799433 9.02E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.84808556 -20.4041034663 -9.02E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.84808557 -20.3950799452 9.02E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.84808557 -20.4041034674 -9.02E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.84808557 -20.3950799459 9.02E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.84808557 -20.4041034679 -9.02E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.84808557 -20.3950799462 9.02E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.84808557 -20.4041034680 -9.02E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.84808557 -20.3950799463 9.02E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.84808557 -20.4041034681 -9.02E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.84808557 -20.3950799463 9.02E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.84808557 -20.4041034681 -9.02E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.84808557 -20.3950799463 9.02E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0295402448 -0.0295402448
- Core density on regular grids: 7.8206874695 -0.1793125305
- Total charge density on r-space grids: -0.2088527753
- Total charge density g-space grids: -0.2088527753
-
- Overlap energy of the core charge distribution: 0.00000000000106
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 11.72269048708532
- Hartree energy: 15.47023398463734
- Exchange-correlation energy: -3.75511387215601
-
- Total energy: -20.39507994634712
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.069285675217454
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 3.78805046 11.25132199 -8.49225402
- 2 2 H 1.90868881 1.70471949 -1.93956466
- 3 2 H 1.40280837 -1.59819277 -1.24845206
- SUM OF ATOMIC FORCES 7.09954764 11.35784871 -11.68027074 17.77169178
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 60
- TIME [fs] = 6.000000
- CONSERVED QUANTITY [hartree] = -0.134113067736E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.42 0.24
- ENERGY DRIFT PER ATOM [K] = 0.278123894051E+05 -0.112931871225E+04
- POTENTIAL ENERGY[hartree] = -0.200692856752E+02 -0.176787926121E+02
- KINETIC ENERGY [hartree] = 0.266149319860E+01 0.220785071772E+01
- TEMPERATURE [K] = 280144.026 232394.428
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.86642129 -19.9214679611 -1.99E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 1.02864062 -19.9294530157 -7.99E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.82652087 -19.9758010913 -4.63E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.77170503 -20.0039214485 -2.81E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.65984073 -20.0337190416 -2.98E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.69974394 -20.0461537751 -1.24E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.64645209 -20.0615654621 -1.54E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.67283485 -20.0644769330 -2.91E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.65310738 -20.0730714852 -8.59E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.66395593 -20.0716816901 1.39E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.65668502 -20.0774732182 -5.79E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.66102772 -20.0743476112 3.13E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.65832266 -20.0790700966 -4.72E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.66003453 -20.0752906337 3.78E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.65901477 -20.0796264911 -4.34E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.65968222 -20.0756129186 4.01E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.65929277 -20.0798145089 -4.20E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.65955090 -20.0757203335 4.09E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.65940066 -20.0798767059 -4.16E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.65949987 -20.0757555866 4.12E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.65944154 -20.0798970507 -4.14E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.65947950 -20.0757671027 4.13E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.65945681 -20.0799037050 -4.14E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.65947128 -20.0757708910 4.13E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.65946246 -20.0799059071 -4.14E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.65946797 -20.0757721603 4.13E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.65946454 -20.0799066522 -4.13E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.65946664 -20.0757725973 4.13E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.65946531 -20.0799069119 -4.13E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.65946611 -20.0757727525 4.13E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.65946560 -20.0799070052 -4.13E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.65946590 -20.0757728092 4.13E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.65946571 -20.0799070397 -4.13E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.65946582 -20.0757728304 4.13E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.65946575 -20.0799070526 -4.13E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.65946579 -20.0757728384 4.13E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.65946576 -20.0799070575 -4.13E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.65946578 -20.0757728415 4.13E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.65946577 -20.0799070594 -4.13E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.65946577 -20.0757728426 4.13E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.65946577 -20.0799070601 -4.13E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.65946577 -20.0757728431 4.13E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.65946577 -20.0799070604 -4.13E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.65946577 -20.0757728432 4.13E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.65946577 -20.0799070605 -4.13E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.65946577 -20.0757728433 4.13E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.65946577 -20.0799070605 -4.13E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.65946577 -20.0757728433 4.13E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.65946577 -20.0799070606 -4.13E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.65946577 -20.0757728433 4.13E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0322441387 -0.0322441387
- Core density on regular grids: 7.8006237240 -0.1993762760
- Total charge density on r-space grids: -0.2316204146
- Total charge density g-space grids: -0.2316204146
-
- Overlap energy of the core charge distribution: 0.00000000000988
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.02219745501620
- Hartree energy: 15.56551599087094
- Exchange-correlation energy: -3.83059574331827
-
- Total energy: -20.07577284333608
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.907953901672638
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -6.40080939 13.40149321 -11.06155981
- 2 2 H 1.58264065 0.44189922 -0.88872467
- 3 2 H 1.38637243 -0.35113595 -0.40408504
- SUM OF ATOMIC FORCES -3.43179631 13.49225647 -12.35436952 18.61313130
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 61
- TIME [fs] = 6.100000
- CONSERVED QUANTITY [hartree] = -0.136147845935E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.52 0.24
- ENERGY DRIFT PER ATOM [K] = 0.639467710098E+04 -0.100597451859E+04
- POTENTIAL ENERGY[hartree] = -0.199079539017E+02 -0.177153362398E+02
- KINETIC ENERGY [hartree] = 0.221756588533E+01 0.220800998276E+01
- TEMPERATURE [K] = 233417.029 232411.192
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.30999962 -19.3678499271 -1.94E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.71749262 -19.3482015944 1.96E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.51981729 -19.3612952787 -1.31E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.49101679 -19.3735101958 -1.22E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.38129330 -19.3860339816 -1.25E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.37969609 -19.3946007505 -8.57E-03
- 7 P_Mix/Diag. 0.40E+00 0.0 0.31677630 -19.4018353337 -7.23E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.31189315 -19.4066052613 -4.77E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.27324380 -19.4105861896 -3.98E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.26626459 -19.4132055507 -2.62E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.24038466 -19.4154674798 -2.26E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.23289814 -19.4169706031 -1.50E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.21420592 -19.4183358981 -1.37E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.20698926 -19.4192573463 -9.21E-04
- 15 P_Mix/Diag. 0.40E+00 0.0 0.19265804 -19.4201388970 -8.82E-04
- 16 P_Mix/Diag. 0.40E+00 0.0 0.18599667 -19.4207445124 -6.06E-04
- 17 P_Mix/Diag. 0.40E+00 0.0 0.17451036 -19.4213501364 -6.06E-04
- 18 P_Mix/Diag. 0.40E+00 0.0 0.16846250 -19.4217737364 -4.24E-04
- 19 P_Mix/Diag. 0.40E+00 0.0 0.15895474 -19.4222115841 -4.38E-04
- 20 P_Mix/Diag. 0.40E+00 0.0 0.15348862 -19.4225231468 -3.12E-04
- 21 P_Mix/Diag. 0.40E+00 0.0 0.14543143 -19.4228524236 -3.29E-04
- 22 P_Mix/Diag. 0.40E+00 0.0 0.14048698 -19.4230905412 -2.38E-04
- 23 P_Mix/Diag. 0.40E+00 0.0 0.13353863 -19.4233456180 -2.55E-04
- 24 P_Mix/Diag. 0.40E+00 0.0 0.12905256 -19.4235328868 -1.87E-04
- 25 P_Mix/Diag. 0.40E+00 0.0 0.12297990 -19.4237349336 -2.02E-04
- 26 P_Mix/Diag. 0.40E+00 0.0 0.11889463 -19.4238853950 -1.50E-04
- 27 P_Mix/Diag. 0.40E+00 0.0 0.11353141 -19.4240481773 -1.63E-04
- 28 P_Mix/Diag. 0.40E+00 0.0 0.10979733 -19.4241710413 -1.23E-04
- 29 P_Mix/Diag. 0.40E+00 0.0 0.10502067 -19.4243039353 -1.33E-04
- 30 P_Mix/Diag. 0.40E+00 0.0 0.10159587 -19.4244055298 -1.02E-04
- 31 P_Mix/Diag. 0.40E+00 0.0 0.09731225 -19.4245151715 -1.10E-04
- 32 DIIS/Diag. 0.38E-01 0.0 0.02032343 -19.4246000135 -8.48E-05
- 33 DIIS/Diag. 0.48E-05 0.0 0.00001190 -19.4257432531 -1.14E-03
-
- *** SCF run converged in 33 steps ***
-
-
- Electronic density on regular grids: -8.0321600821 -0.0321600821
- Core density on regular grids: 7.8155857922 -0.1844142078
- Total charge density on r-space grids: -0.2165742899
- Total charge density g-space grids: -0.2165742899
-
- Overlap energy of the core charge distribution: 0.00000000007333
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.50308199573760
- Hartree energy: 15.85918159653150
- Exchange-correlation energy: -3.95511629956387
-
- Total energy: -19.42574325313627
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.425743253137028
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -14.18567851 14.19567563 -13.05410106
- 2 2 H 1.65901839 -0.87696070 0.53276324
- 3 2 H 1.48048385 0.86882351 0.45439584
- SUM OF ATOMIC FORCES -11.04617627 14.18753845 -12.06694198 21.65445326
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 62
- TIME [fs] = 6.200000
- CONSERVED QUANTITY [hartree] = -0.138024529726E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.39 0.25
- ENERGY DRIFT PER ATOM [K] = -0.133589616800E+05 -0.120521624700E+04
- POTENTIAL ENERGY[hartree] = -0.194257432531E+02 -0.177429234497E+02
- KINETIC ENERGY [hartree] = 0.148714440132E+01 0.219638311855E+01
- TEMPERATURE [K] = 156534.167 231187.369
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.59342775 -18.4246903551 -1.84E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.60408880 -18.6020772978 -1.77E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.27756758 -18.6832749330 -8.12E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.22626339 -18.7309832368 -4.77E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.12373784 -18.7598267036 -2.88E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.11353510 -18.7774071480 -1.76E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.07642222 -18.7881200422 -1.07E-02
- 8 DIIS/Diag. 0.33E-01 0.0 0.02103594 -18.7946704899 -6.55E-03
- 9 DIIS/Diag. 0.31E-03 0.0 0.00059278 -18.8050476949 -1.04E-02
- 10 DIIS/Diag. 0.14E-03 0.0 0.00023064 -18.8050477197 -2.48E-08
- 11 DIIS/Diag. 0.61E-04 0.0 0.00013249 -18.8050477402 -2.05E-08
- 12 DIIS/Diag. 0.63E-04 0.0 0.00006445 -18.8050477406 -4.44E-10
-
- *** SCF run converged in 12 steps ***
-
-
- Electronic density on regular grids: -8.0325211713 -0.0325211713
- Core density on regular grids: 7.8458901388 -0.1541098612
- Total charge density on r-space grids: -0.1866310325
- Total charge density g-space grids: -0.1866310325
-
- Overlap energy of the core charge distribution: 0.00000000029734
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.59733144764903
- Hartree energy: 16.40254319647052
- Exchange-correlation energy: -3.97203183912461
-
- Total energy: -18.80504774062255
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -18.805047742009457
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -16.43381040 14.50977836 -13.77069422
- 2 2 H 1.92101552 -1.73226990 1.60216139
- 3 2 H 1.76395944 1.51620874 1.03491925
- SUM OF ATOMIC FORCES -12.74883544 14.29371720 -11.13361357 22.15401786
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 63
- TIME [fs] = 6.300000
- CONSERVED QUANTITY [hartree] = -0.137755151684E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.16 0.24
- ENERGY DRIFT PER ATOM [K] = -0.105235364693E+05 -0.135312609180E+04
- POTENTIAL ENERGY[hartree] = -0.188050477420E+02 -0.177597825655E+02
- KINETIC ENERGY [hartree] = 0.855291753539E+00 0.217509595402E+01
- TEMPERATURE [K] = 90026.484 228946.720
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.30489710 -18.4312832455 -1.84E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74064509 -18.4571483141 -2.59E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.47380617 -18.5135748472 -5.64E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.34404624 -18.5535783511 -4.00E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.28765398 -18.5811611999 -2.76E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.20667900 -18.5990404269 -1.79E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.18191785 -18.6108036644 -1.18E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.13088040 -18.6183604918 -7.56E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.11802289 -18.6232873556 -4.93E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.08774566 -18.6264593925 -3.17E-03
- 11 DIIS/Diag. 0.44E-01 0.0 0.01970026 -18.6285274710 -2.07E-03
- 12 DIIS/Diag. 0.14E-03 0.0 0.00009997 -18.6324135329 -3.89E-03
-
- *** SCF run converged in 12 steps ***
-
-
- Electronic density on regular grids: -8.0365420899 -0.0365420899
- Core density on regular grids: 7.8454239867 -0.1545760133
- Total charge density on r-space grids: -0.1911181032
- Total charge density g-space grids: -0.1911181032
-
- Overlap energy of the core charge distribution: 0.00000000052860
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.66897666532568
- Hartree energy: 16.50529224212287
- Exchange-correlation energy: -3.97379189497764
-
- Total energy: -18.63241353291532
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -18.632413538133580
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -16.01290575 14.57696833 -11.59586469
- 2 2 H 1.65755921 -1.95281812 1.89196513
- 3 2 H 1.42107218 1.58553452 1.19845620
- SUM OF ATOMIC FORCES -12.93427437 14.20968473 -8.50544336 21.01316636
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 64
- TIME [fs] = 6.400000
- CONSERVED QUANTITY [hartree] = -0.137837733857E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.15 0.24
- ENERGY DRIFT PER ATOM [K] = -0.113927816910E+05 -0.150999571054E+04
- POTENTIAL ENERGY[hartree] = -0.186324135381E+02 -0.177734174244E+02
- KINETIC ENERGY [hartree] = 0.650287979317E+00 0.215127082942E+01
- TEMPERATURE [K] = 68448.153 226438.930
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.62274369 -18.7763492920 -1.88E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.53067143 -18.7741959215 2.15E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.34999829 -18.7785142197 -4.32E-03
- 4 P_Mix/Diag. 0.40E+00 0.0 0.32428639 -18.7852692764 -6.76E-03
- 5 P_Mix/Diag. 0.40E+00 0.0 0.23793866 -18.7910486857 -5.78E-03
- 6 P_Mix/Diag. 0.40E+00 0.0 0.21991131 -18.7959287496 -4.88E-03
- 7 P_Mix/Diag. 0.40E+00 0.0 0.17140201 -18.7995742200 -3.65E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.15635274 -18.8023688707 -2.79E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.12639677 -18.8043946995 -2.03E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.11387084 -18.8059049856 -1.51E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.09419485 -18.8069946302 -1.09E-03
- 12 DIIS/Diag. 0.52E-01 0.0 0.01966417 -18.8078009706 -8.06E-04
- 13 DIIS/Diag. 0.65E-04 0.0 0.00005394 -18.8100375996 -2.24E-03
-
- *** SCF run converged in 13 steps ***
-
-
- Electronic density on regular grids: -8.0403907108 -0.0403907108
- Core density on regular grids: 7.8238421792 -0.1761578208
- Total charge density on r-space grids: -0.2165485316
- Total charge density g-space grids: -0.2165485316
-
- Overlap energy of the core charge distribution: 0.00000000040461
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.68186032028108
- Hartree energy: 16.30551160328686
- Exchange-correlation energy: -3.96451897763610
-
- Total energy: -18.81003759957838
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -18.810037601024192
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -15.14560358 14.83388050 -6.17622552
- 2 2 H 0.23036821 -1.88024088 1.81549181
- 3 2 H 0.03458412 1.44992395 1.10009029
- SUM OF ATOMIC FORCES -14.88065125 14.40356357 -3.26064342 20.96492835
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 65
- TIME [fs] = 6.500000
- CONSERVED QUANTITY [hartree] = -0.138065218505E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.15 0.24
- ENERGY DRIFT PER ATOM [K] = -0.137872445072E+05 -0.169887646126E+04
- POTENTIAL ENERGY[hartree] = -0.188100376010E+02 -0.177893654271E+02
- KINETIC ENERGY [hartree] = 0.782642110529E+00 0.213021500297E+01
- TEMPERATURE [K] = 82379.512 224222.631
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.15954774 -19.0640510437 -1.91E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.13272028 -19.0639023614 1.49E-04
- 3 P_Mix/Diag. 0.40E+00 0.0 0.12316164 -19.0638818436 2.05E-05
- 4 P_Mix/Diag. 0.40E+00 0.0 0.11434471 -19.0639236086 -4.18E-05
- 5 P_Mix/Diag. 0.40E+00 0.0 0.10352677 -19.0640103027 -8.67E-05
- 6 P_Mix/Diag. 0.40E+00 0.0 0.10296231 -19.0641083063 -9.80E-05
- 7 P_Mix/Diag. 0.40E+00 0.0 0.09717105 -19.0642179481 -1.10E-04
- 8 DIIS/Diag. 0.58E-01 0.0 0.01851586 -19.0643220676 -1.04E-04
- 9 DIIS/Diag. 0.35E-03 0.0 0.00112766 -19.0657903030 -1.47E-03
- 10 DIIS/Diag. 0.53E-03 0.0 0.00066551 -19.0657903268 -2.38E-08
- 11 DIIS/Diag. 0.36E-03 0.0 0.00029425 -19.0657903747 -4.79E-08
- 12 DIIS/Diag. 0.19E-03 0.0 0.00009788 -19.0657903985 -2.38E-08
-
- *** SCF run converged in 12 steps ***
-
-
- Electronic density on regular grids: -8.0401590332 -0.0401590332
- Core density on regular grids: 7.8166572519 -0.1833427481
- Total charge density on r-space grids: -0.2235017813
- Total charge density g-space grids: -0.2235017813
-
- Overlap energy of the core charge distribution: 0.00000000014569
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.61928901392414
- Hartree energy: 16.09583660334642
- Exchange-correlation energy: -3.94802546996646
-
- Total energy: -19.06579039846504
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.065790406950910
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -14.65238279 15.35344489 0.99537147
- 2 2 H -1.33408225 -1.79890500 1.81448519
- 3 2 H -1.32206381 1.34351525 0.93767166
- SUM OF ATOMIC FORCES -17.30852885 14.89805514 3.74752833 23.14262704
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 66
- TIME [fs] = 6.600000
- CONSERVED QUANTITY [hartree] = -0.138004236724E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.14 0.24
- ENERGY DRIFT PER ATOM [K] = -0.131453611634E+05 -0.187230804765E+04
- POTENTIAL ENERGY[hartree] = -0.190657904070E+02 -0.178087051996E+02
- KINETIC ENERGY [hartree] = 0.101664511880E+01 0.211334273200E+01
- TEMPERATURE [K] = 107010.251 222446.686
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.09670682 -19.4383608433 -1.94E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.07656644 -19.4387844948 -4.24E-04
- 3 DIIS/Diag. 0.41E-01 0.0 0.02826625 -19.4389522337 -1.68E-04
- 4 DIIS/Diag. 0.30E-02 0.0 0.00397179 -19.4398487253 -8.96E-04
- 5 DIIS/Diag. 0.29E-03 0.0 0.00220019 -19.4398557126 -6.99E-06
- 6 DIIS/Diag. 0.22E-02 0.0 0.00259187 -19.4398530480 2.66E-06
- 7 DIIS/Diag. 0.26E-03 0.0 0.00020955 -19.4398557955 -2.75E-06
- 8 DIIS/Diag. 0.90E-04 0.0 0.00007477 -19.4398558112 -1.57E-08
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0356991598 -0.0356991598
- Core density on regular grids: 7.8064899749 -0.1935100251
- Total charge density on r-space grids: -0.2292091848
- Total charge density g-space grids: -0.2292091848
-
- Overlap energy of the core charge distribution: 0.00000000002701
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.47594127608581
- Hartree energy: 15.84059970838929
- Exchange-correlation energy: -3.92350624980288
-
- Total energy: -19.43985581121561
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.439855812903637
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -14.41422280 15.28897867 7.08333333
- 2 2 H -1.81715533 -1.30795114 1.66416369
- 3 2 H -1.71670961 0.97839438 0.55489056
- SUM OF ATOMIC FORCES -17.94808774 14.95942191 9.30238759 25.14860974
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 67
- TIME [fs] = 6.700000
- CONSERVED QUANTITY [hartree] = -0.137947573413E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.11 0.24
- ENERGY DRIFT PER ATOM [K] = -0.125489332581E+05 -0.203166066273E+04
- POTENTIAL ENERGY[hartree] = -0.194398558129E+02 -0.178330507311E+02
- KINETIC ENERGY [hartree] = 0.135990702215E+01 0.210209742290E+01
- TEMPERATURE [K] = 143141.387 221263.025
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.06162005 -19.9850840038 -2.00E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.04084517 -19.9854459973 -3.62E-04
- 3 DIIS/Diag. 0.23E-01 0.0 0.02139417 -19.9856100251 -1.64E-04
- 4 DIIS/Diag. 0.16E-02 0.0 0.00366831 -19.9860774052 -4.67E-04
- 5 DIIS/Diag. 0.14E-02 0.0 0.00332244 -19.9860785590 -1.15E-06
- 6 DIIS/Diag. 0.12E-02 0.0 0.00157752 -19.9860787375 -1.79E-07
- 7 DIIS/Diag. 0.41E-04 0.0 0.00011507 -19.9860799683 -1.23E-06
- 8 DIIS/Diag. 0.13E-03 0.0 0.00009558 -19.9860799658 2.43E-09
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0316345060 -0.0316345060
- Core density on regular grids: 7.7865169719 -0.2134830281
- Total charge density on r-space grids: -0.2451175341
- Total charge density g-space grids: -0.2451175341
-
- Overlap energy of the core charge distribution: 0.00000000000295
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.29739477932378
- Hartree energy: 15.44146953386641
- Exchange-correlation energy: -3.89205373312380
-
- Total energy: -19.98607996584549
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.986079969050067
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -13.64241188 12.54961753 10.24466019
- 2 2 H -1.70397589 -0.14636234 0.98358047
- 3 2 H -1.61886217 0.13732199 -0.07289796
- SUM OF ATOMIC FORCES -16.96524994 12.54057718 11.15534271 23.86477431
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 68
- TIME [fs] = 6.800000
- CONSERVED QUANTITY [hartree] = -0.138129664565E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.10 0.24
- ENERGY DRIFT PER ATOM [K] = -0.144655922353E+05 -0.221451259762E+04
- POTENTIAL ENERGY[hartree] = -0.199860799691E+02 -0.178647129258E+02
- KINETIC ENERGY [hartree] = 0.183879817255E+01 0.209822537510E+01
- TEMPERATURE [K] = 193548.615 220855.460
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.15888938 -20.4721876188 -2.05E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.13675283 -20.4734401829 -1.25E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.14850024 -20.4738855397 -4.45E-04
- 4 P_Mix/Diag. 0.40E+00 0.0 0.20787037 -20.4734778282 4.08E-04
- 5 P_Mix/Diag. 0.40E+00 0.0 0.33957519 -20.4713780902 2.10E-03
- 6 P_Mix/Diag. 0.40E+00 0.0 0.48562526 -20.4663036060 5.07E-03
- 7 P_Mix/Diag. 0.40E+00 0.0 0.69558183 -20.4537682032 1.25E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.78587202 -20.4372877971 1.65E-02
- 9 P_Mix/Diag. 0.40E+00 0.0 0.95284969 -20.4097440775 2.75E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.90504715 -20.3946266901 1.51E-02
- 11 P_Mix/Diag. 0.40E+00 0.0 0.99733445 -20.3705241615 2.41E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.94564219 -20.3669819507 3.54E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.98477960 -20.3514243060 1.56E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.96102285 -20.3551553376 -3.73E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.97487153 -20.3441965749 1.10E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.96628375 -20.3509013078 -6.70E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.97082035 -20.3417275743 9.17E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.96799058 -20.3494743271 -7.75E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.96944420 -20.3409144627 8.56E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.96853925 -20.3490054291 -8.09E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.96900885 -20.3406474027 8.36E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.96871822 -20.3488505328 -8.20E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.96887344 -20.3405584198 8.29E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.96877806 -20.3487984753 -8.24E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.96883072 -20.3405281689 8.27E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.96879857 -20.3487806314 -8.25E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.96881683 -20.3405176893 8.26E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.96880574 -20.3487744103 -8.26E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.96881218 -20.3405140059 8.26E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.96880828 -20.3487722144 -8.26E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.96881057 -20.3405126985 8.26E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.96880919 -20.3487714329 -8.26E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.96881001 -20.3405122315 8.26E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.96880952 -20.3487711533 -8.26E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.96880981 -20.3405120640 8.26E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.96880963 -20.3487710529 -8.26E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.96880974 -20.3405120038 8.26E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.96880968 -20.3487710168 -8.26E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.96880971 -20.3405119821 8.26E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.96880969 -20.3487710038 -8.26E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.96880970 -20.3405119743 8.26E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.96880970 -20.3487709991 -8.26E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.96880970 -20.3405119715 8.26E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.96880970 -20.3487709974 -8.26E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.96880970 -20.3405119705 8.26E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.96880970 -20.3487709968 -8.26E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.96880970 -20.3405119701 8.26E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.96880970 -20.3487709966 -8.26E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.96880970 -20.3405119700 8.26E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.96880970 -20.3487709965 -8.26E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0343711638 -0.0343711638
- Core density on regular grids: 7.7852909960 -0.2147090040
- Total charge density on r-space grids: -0.2490801677
- Total charge density g-space grids: -0.2490801677
-
- Overlap energy of the core charge distribution: 0.00000000000026
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.15560285078339
- Hartree energy: 14.34468160040135
- Exchange-correlation energy: -4.01616490175680
-
- Total energy: -20.34877099648665
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.881199926020933
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -11.10624642 5.25133342 11.43452139
- 2 2 H -1.68874903 0.97313049 -0.13785678
- 3 2 H -1.28814546 -0.73366136 -0.61773318
- SUM OF ATOMIC FORCES -14.08314091 5.49080254 10.67893144 18.50738629
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 69
- TIME [fs] = 6.900000
- CONSERVED QUANTITY [hartree] = -0.132408309236E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.24
- ENERGY DRIFT PER ATOM [K] = 0.457563732419E+05 -0.151928236807E+04
- POTENTIAL ENERGY[hartree] = -0.198811999260E+02 -0.178939373751E+02
- KINETIC ENERGY [hartree] = 0.224265735939E+01 0.210031859226E+01
- TEMPERATURE [K] = 236058.113 221075.788
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 3.31877501 -18.2470453285 -1.82E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 1.08988586 -19.8333234730 -1.59E+00
- 3 P_Mix/Diag. 0.40E+00 0.0 1.22618308 -20.1204361270 -2.87E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.98033555 -20.2538887588 -1.33E-01
- 5 P_Mix/Diag. 0.40E+00 0.0 1.01902694 -20.3552534170 -1.01E-01
- 6 P_Mix/Diag. 0.40E+00 0.0 0.94709620 -20.3869868667 -3.17E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 1.02453955 -20.4296295273 -4.26E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.98983359 -20.4274327335 2.20E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.99926045 -20.4527671178 -2.53E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.99700811 -20.4407511765 1.20E-02
- 11 P_Mix/Diag. 0.40E+00 0.0 1.01239096 -20.4603921008 -1.96E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 1.00421299 -20.4448476353 1.55E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.99769935 -20.4629054830 -1.81E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 1.00153397 -20.4465663900 1.63E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 1.00964556 -20.4638399595 -1.73E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 1.00502862 -20.4468941925 1.69E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.99844810 -20.4641148747 -1.72E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 1.00221645 -20.4472597965 1.69E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 1.00842264 -20.4642615743 -1.70E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 1.00487387 -20.4471647111 1.71E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.99935616 -20.4642695887 -1.71E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 1.00251187 -20.4473352234 1.69E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 1.00754480 -20.4643128008 -1.70E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 1.00466569 -20.4472117948 1.71E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 1.00013232 -20.4642921017 -1.71E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 1.00272476 -20.4473351312 1.70E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 1.00684009 -20.4643177633 -1.70E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 1.00448582 -20.4472282334 1.71E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 1.00077052 -20.4642973335 -1.71E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 1.00289518 -20.4473271247 1.70E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 1.00626476 -20.4643170845 -1.70E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 1.00433716 -20.4472387734 1.71E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 1.00129294 -20.4642998788 -1.71E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 1.00303389 -20.4473194656 1.70E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 1.00579382 -20.4643158706 -1.70E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 1.00421502 -20.4472469468 1.71E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 1.00172054 -20.4643016934 -1.71E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 1.00314713 -20.4473129839 1.70E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 1.00540808 -20.4643147529 -1.70E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 1.00411475 -20.4472535241 1.71E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 1.00207062 -20.4643031120 -1.70E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 1.00323968 -20.4473076012 1.70E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 1.00509206 -20.4643137947 -1.70E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 1.00403246 -20.4472588578 1.71E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 1.00235732 -20.4643042432 -1.70E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 1.00331537 -20.4473031505 1.70E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 1.00483311 -20.4643129861 -1.70E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 1.00396495 -20.4472631944 1.70E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 1.00259215 -20.4643051510 -1.70E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 1.00337730 -20.4472994775 1.70E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0273168464 -0.0273168464
- Core density on regular grids: 7.8080554616 -0.1919445384
- Total charge density on r-space grids: -0.2192613847
- Total charge density g-space grids: -0.2192613847
-
- Overlap energy of the core charge distribution: 0.00000000000003
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 11.50748276655404
- Hartree energy: 15.55218121805827
- Exchange-correlation energy: -3.67407291621290
-
- Total energy: -20.44729947751540
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.904357662956450
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -6.99209528 -3.90923878 10.58930850
- 2 2 H -2.01227985 1.92064916 -1.59925323
- 3 2 H -1.93560428 -1.84814241 -1.45351118
- SUM OF ATOMIC FORCES -10.93997941 -3.83673203 7.53654409 13.82762304
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 70
- TIME [fs] = 7.000000
- CONSERVED QUANTITY [hartree] = -0.131138367027E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.41 0.24
- ENERGY DRIFT PER ATOM [K] = 0.591235583792E+05 -0.652956071676E+03
- POTENTIAL ENERGY[hartree] = -0.199043576630E+02 -0.179226576649E+02
- KINETIC ENERGY [hartree] = 0.232055267111E+01 0.210346479339E+01
- TEMPERATURE [K] = 244257.234 221406.952
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 3.28553082 -17.6857371439 -1.77E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.84684611 -19.2239633474 -1.54E+00
- 3 P_Mix/Diag. 0.40E+00 0.0 0.75742571 -19.7313979062 -5.07E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.61227218 -20.0232069939 -2.92E-01
- 5 P_Mix/Diag. 0.40E+00 0.0 1.03093515 -20.1848800440 -1.62E-01
- 6 P_Mix/Diag. 0.40E+00 0.0 0.94703653 -20.2412804306 -5.64E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 1.11630105 -20.2841436987 -4.29E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 1.10583731 -20.2736127972 1.05E-02
- 9 P_Mix/Diag. 0.40E+00 0.0 1.10402909 -20.2993032558 -2.57E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 1.10662356 -20.2810214692 1.83E-02
- 11 P_Mix/Diag. 0.40E+00 0.0 1.10592089 -20.3041016423 -2.31E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 1.10485977 -20.2840376443 2.01E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 1.10497367 -20.3061365438 -2.21E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 1.10439557 -20.2853626343 2.08E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 1.10472898 -20.3069860703 -2.16E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 1.10442377 -20.2858954187 2.11E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 1.10458743 -20.3073175214 -2.14E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 1.10446803 -20.2860999818 2.12E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 1.10453829 -20.3074424446 -2.13E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 1.10449266 -20.2861760941 2.13E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 1.10451924 -20.3074884992 -2.13E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 1.10450280 -20.2862040032 2.13E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 1.10451257 -20.3075052963 -2.13E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 1.10450670 -20.2862141438 2.13E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 1.10451019 -20.3075113817 -2.13E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 1.10450813 -20.2862178107 2.13E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 1.10450936 -20.3075135783 -2.13E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 1.10450864 -20.2862191325 2.13E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 1.10450907 -20.3075143691 -2.13E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 1.10450882 -20.2862196081 2.13E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 1.10450897 -20.3075146534 -2.13E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 1.10450888 -20.2862197790 2.13E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 1.10450894 -20.3075147555 -2.13E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 1.10450891 -20.2862198403 2.13E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 1.10450892 -20.3075147922 -2.13E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 1.10450891 -20.2862198623 2.13E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 1.10450892 -20.3075148053 -2.13E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 1.10450892 -20.2862198702 2.13E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 1.10450892 -20.3075148100 -2.13E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 1.10450892 -20.2862198730 2.13E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 1.10450892 -20.3075148117 -2.13E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 1.10450892 -20.2862198741 2.13E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 1.10450892 -20.3075148123 -2.13E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 1.10450892 -20.2862198744 2.13E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 1.10450892 -20.3075148125 -2.13E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 1.10450892 -20.2862198746 2.13E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 1.10450892 -20.3075148126 -2.13E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 1.10450892 -20.2862198746 2.13E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 1.10450892 -20.3075148126 -2.13E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 1.10450892 -20.2862198746 2.13E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0283294791 -0.0283294791
- Core density on regular grids: 7.8144135053 -0.1855864947
- Total charge density on r-space grids: -0.2139159738
- Total charge density g-space grids: -0.2139159738
-
- Overlap energy of the core charge distribution: 0.00000000000001
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 11.58454441323705
- Hartree energy: 15.63266416189554
- Exchange-correlation energy: -3.67053790383245
-
- Total energy: -20.28621987461469
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.701699579291517
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 0.67364590 -10.45399603 10.59179816
- 2 2 H -2.11344985 2.14643797 -2.10631726
- 3 2 H -2.16620960 -2.01800347 -1.51162273
- SUM OF ATOMIC FORCES -3.60601354 -10.32556153 6.97385817 12.97132423
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 71
- TIME [fs] = 7.100000
- CONSERVED QUANTITY [hartree] = -0.130479423221E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.43 0.24
- ENERGY DRIFT PER ATOM [K] = 0.660594833225E+05 0.286655750778E+03
- POTENTIAL ENERGY[hartree] = -0.197016995793E+02 -0.179477145933E+02
- KINETIC ENERGY [hartree] = 0.211211197702E+01 0.210358658471E+01
- TEMPERATURE [K] = 222317.139 221419.771
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 3.00598334 -18.5489412626 -1.85E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.88275015 -19.4331502011 -8.84E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.47771450 -19.7439451652 -3.11E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.41351233 -19.9252614760 -1.81E-01
- 5 P_Mix/Diag. 0.40E+00 0.0 0.37695821 -20.0302743788 -1.05E-01
- 6 P_Mix/Diag. 0.40E+00 0.0 0.60179442 -20.0880034001 -5.77E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.68482818 -20.1028752484 -1.49E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 1.00623639 -20.1079104373 -5.04E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.97616290 -20.0765953518 3.13E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 1.00127198 -20.0793067988 -2.71E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 1.01200955 -20.0499753171 2.93E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 1.02737396 -20.0616032830 -1.16E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 1.01926046 -20.0381625958 2.34E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 1.01551585 -20.0547813085 -1.66E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 1.01614966 -20.0344827264 2.03E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 1.01808570 -20.0527075785 -1.82E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 1.01660045 -20.0333027120 1.94E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 1.01597957 -20.0520568789 -1.88E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 1.01616475 -20.0329812717 1.91E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 1.01653167 -20.0518718755 -1.89E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 1.01631333 -20.0328676308 1.90E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 1.01620564 -20.0518074552 -1.89E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 1.01625485 -20.0328360056 1.90E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 1.01631733 -20.0517881864 -1.90E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 1.01628418 -20.0328226363 1.90E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 1.01626381 -20.0517804727 -1.90E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 1.01627406 -20.0328189570 1.90E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 1.01628450 -20.0517781516 -1.90E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 1.01627911 -20.0328171923 1.90E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 1.01627532 -20.0517771387 -1.90E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 1.01627725 -20.0328167433 1.90E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 1.01627903 -20.0517768487 -1.90E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 1.01627812 -20.0328165026 1.90E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 1.01627743 -20.0517767124 -1.90E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 1.01627778 -20.0328164487 1.90E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 1.01627809 -20.0517766764 -1.90E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 1.01627793 -20.0328164153 1.90E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 1.01627781 -20.0517766579 -1.90E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 1.01627787 -20.0328164091 1.90E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 1.01627792 -20.0517766535 -1.90E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 1.01627790 -20.0328164044 1.90E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 1.01627787 -20.0517766509 -1.90E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 1.01627789 -20.0328164037 1.90E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 1.01627789 -20.0517766504 -1.90E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 1.01627789 -20.0328164030 1.90E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 1.01627789 -20.0517766501 -1.90E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 1.01627789 -20.0328164030 1.90E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 1.01627789 -20.0517766500 -1.90E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 1.01627789 -20.0328164029 1.90E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 1.01627789 -20.0517766500 -1.90E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0338906755 -0.0338906755
- Core density on regular grids: 7.7829180380 -0.2170819620
- Total charge density on r-space grids: -0.2509726375
- Total charge density g-space grids: -0.2509726375
-
- Overlap energy of the core charge distribution: 0.00000000000000
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.26892660861028
- Hartree energy: 14.51774602517588
- Exchange-correlation energy: -4.00555873783128
-
- Total energy: -20.05177664995995
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.471344744930832
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 9.63378954 -13.70602935 9.82345852
- 2 2 H -1.09646883 1.72553174 -1.74283294
- 3 2 H -1.49391748 -1.13150317 -0.68779036
- SUM OF ATOMIC FORCES 7.04340323 -13.11200077 7.39283523 16.61890808
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 72
- TIME [fs] = 7.200000
- CONSERVED QUANTITY [hartree] = -0.131129847710E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.42 0.25
- ENERGY DRIFT PER ATOM [K] = 0.592132311828E+05 0.110508040956E+04
- POTENTIAL ENERGY[hartree] = -0.194713447449E+02 -0.179688761231E+02
- KINETIC ENERGY [hartree] = 0.175314183975E+01 0.209871929658E+01
- TEMPERATURE [K] = 184532.582 220907.449
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 3.63201740 -17.0209429913 -1.70E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 1.19414094 -18.9147947713 -1.89E+00
- 3 P_Mix/Diag. 0.40E+00 0.0 1.51597059 -19.2821215920 -3.67E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.72546303 -19.4800317221 -1.98E-01
- 5 P_Mix/Diag. 0.40E+00 0.0 1.09344566 -19.6157361958 -1.36E-01
- 6 P_Mix/Diag. 0.40E+00 0.0 0.88576139 -19.6804502052 -6.47E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.99981144 -19.7343408015 -5.39E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.94367606 -19.7502658472 -1.59E-02
- 9 P_Mix/Diag. 0.40E+00 0.0 0.98236058 -19.7753745207 -2.51E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.96522192 -19.7739135041 1.46E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.97829696 -19.7891627380 -1.52E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.97275493 -19.7817579745 7.40E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.97695519 -19.7937258664 -1.20E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.97514795 -19.7843531373 9.37E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.97642612 -19.7952419999 -1.09E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.97584248 -19.7852247787 1.00E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.97621620 -19.7957557736 -1.05E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.97603002 -19.7855251537 1.02E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.97613761 -19.7959345877 -1.04E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.97607870 -19.7856314133 1.03E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.97611018 -19.7959983348 -1.04E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.97609156 -19.7856697197 1.03E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.97610121 -19.7960214087 -1.04E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.97609530 -19.7856836505 1.03E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.97609843 -19.7960298053 -1.03E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.97609653 -19.7856887172 1.03E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.97609760 -19.7960328543 -1.03E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.97609698 -19.7856905505 1.03E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.97609735 -19.7960339548 -1.03E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.97609715 -19.7856912092 1.03E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.97609728 -19.7960343492 -1.03E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.97609722 -19.7856914444 1.03E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.97609726 -19.7960344897 -1.03E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.97609724 -19.7856915279 1.03E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7960345396 -1.03E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7856915576 1.03E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7960345573 -1.03E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7856915681 1.03E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7960345636 -1.03E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7856915718 1.03E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7960345658 -1.03E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7856915732 1.03E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7960345666 -1.03E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7856915736 1.03E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7960345669 -1.03E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7856915738 1.03E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7960345670 -1.03E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7856915739 1.03E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7960345670 -1.03E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.97609725 -19.7856915739 1.03E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0294375754 -0.0294375754
- Core density on regular grids: 7.7467515572 -0.2532484428
- Total charge density on r-space grids: -0.2826860182
- Total charge density g-space grids: -0.2826860182
-
- Overlap energy of the core charge distribution: 0.00000000000001
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 11.77166123836013
- Hartree energy: 15.99300347733194
- Exchange-correlation energy: -3.71746574366960
-
- Total energy: -19.78569157389236
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.472181740410889
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 13.79587984 -13.86424654 7.90896484
- 2 2 H 0.32115689 1.43632453 -1.67804458
- 3 2 H -1.32319440 -0.93417733 -0.38657242
- SUM OF ATOMIC FORCES 12.79384232 -13.36209934 5.84434784 19.40063148
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 73
- TIME [fs] = 7.300000
- CONSERVED QUANTITY [hartree] = -0.134436316831E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.47 0.25
- ENERGY DRIFT PER ATOM [K] = 0.244099271055E+05 0.142432488484E+04
- POTENTIAL ENERGY[hartree] = -0.194721817404E+02 -0.179894693508E+02
- KINETIC ENERGY [hartree] = 0.137141902419E+01 0.208875627915E+01
- TEMPERATURE [K] = 144353.120 219858.760
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 3.72588226 -16.8299934168 -1.68E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 1.19028182 -18.2243149674 -1.39E+00
- 3 P_Mix/Diag. 0.40E+00 0.0 0.95948433 -18.7889695647 -5.65E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.37229458 -19.1205672017 -3.32E-01
- 5 P_Mix/Diag. 0.40E+00 0.0 0.62493941 -19.3171081425 -1.97E-01
- 6 P_Mix/Diag. 0.40E+00 0.0 0.31965419 -19.4318608465 -1.15E-01
- 7 P_Mix/Diag. 0.40E+00 0.0 0.60935171 -19.4995085924 -6.76E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.53919375 -19.5352854783 -3.58E-02
- 9 P_Mix/Diag. 0.40E+00 0.0 0.67744980 -19.5566106802 -2.13E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.67362261 -19.5628851947 -6.27E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.73654696 -19.5689098453 -6.02E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.74397031 -19.5652822274 3.63E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.76815475 -19.5678117401 -2.53E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.77399129 -19.5619987546 5.81E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.78149379 -19.5647051482 -2.71E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.78468542 -19.5590561669 5.65E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.78639400 -19.5625209969 -3.46E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.78789996 -19.5573727594 5.15E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.78802234 -19.5613784355 -4.01E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.78867080 -19.5565761518 4.80E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.78851384 -19.5608648181 -4.29E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.78877426 -19.5562406411 4.62E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.78864535 -19.5606562540 -4.42E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.78874390 -19.5561110943 4.55E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.78867414 -19.5605781192 -4.47E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.78870946 -19.5560646750 4.51E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.78867773 -19.5605509019 -4.49E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.78868973 -19.5560492052 4.50E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.78867679 -19.5605420967 -4.49E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.78868065 -19.5560444419 4.50E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.78867580 -19.5605394796 -4.50E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.78867697 -19.5560431132 4.50E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.78867528 -19.5605387845 -4.50E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.78867561 -19.5560427935 4.50E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.78867506 -19.5605386312 -4.50E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.78867515 -19.5560427366 4.50E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.78867499 -19.5605386102 -4.50E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.78867501 -19.5560427354 4.50E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.78867497 -19.5605386135 -4.50E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.78867497 -19.5560427407 4.50E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.78867496 -19.5605386177 -4.50E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.78867496 -19.5560427440 4.50E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.78867496 -19.5605386199 -4.50E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.78867496 -19.5560427455 4.50E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.78867496 -19.5605386208 -4.50E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.78867496 -19.5560427460 4.50E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.78867496 -19.5605386211 -4.50E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.78867496 -19.5560427461 4.50E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.78867496 -19.5605386211 -4.50E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.78867496 -19.5560427461 4.50E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0343540243 -0.0343540243
- Core density on regular grids: 7.7385845284 -0.2614154716
- Total charge density on r-space grids: -0.2957694959
- Total charge density g-space grids: -0.2957694959
-
- Overlap energy of the core charge distribution: 0.00000000000002
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.00346831813931
- Hartree energy: 16.04171592106681
- Exchange-correlation energy: -3.76833643941387
-
- Total energy: -19.55604274612257
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.367485474721377
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 15.78249207 -13.82480577 3.36054132
- 2 2 H 1.32966321 0.71721731 -1.36209503
- 3 2 H 0.13617191 -0.19967598 0.17039593
- SUM OF ATOMIC FORCES 17.24832720 -13.30726444 2.16884223 21.89273748
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 74
- TIME [fs] = 7.400000
- CONSERVED QUANTITY [hartree] = -0.136218989635E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.43 0.25
- ENERGY DRIFT PER ATOM [K] = 0.564583119833E+04 0.148137226746E+04
- POTENTIAL ENERGY[hartree] = -0.193674854747E+02 -0.180080911903E+02
- KINETIC ENERGY [hartree] = 0.104813912828E+01 0.207469388522E+01
- TEMPERATURE [K] = 110325.255 218378.577
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 3.50100723 -16.8120181180 -1.68E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 1.25295574 -18.2532401636 -1.44E+00
- 3 P_Mix/Diag. 0.40E+00 0.0 1.24235222 -18.6838354334 -4.31E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.54721047 -18.9349584004 -2.51E-01
- 5 P_Mix/Diag. 0.40E+00 0.0 0.77261540 -19.0874101150 -1.52E-01
- 6 P_Mix/Diag. 0.40E+00 0.0 0.44543151 -19.1768163633 -8.94E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.61879310 -19.2327668314 -5.60E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.50811948 -19.2646591568 -3.19E-02
- 9 P_Mix/Diag. 0.40E+00 0.0 0.56610593 -19.2858339503 -2.12E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.52778268 -19.2968553321 -1.10E-02
- 11 P_Mix/Diag. 0.40E+00 0.0 0.54727446 -19.3053482397 -8.49E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.53362885 -19.3087425076 -3.39E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.54017342 -19.3125821255 -3.84E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.53514165 -19.3131756835 -5.94E-04
- 15 P_Mix/Diag. 0.40E+00 0.0 0.53731128 -19.3152966332 -2.12E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.53536912 -19.3148552304 4.41E-04
- 17 P_Mix/Diag. 0.40E+00 0.0 0.53606421 -19.3163350408 -1.48E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.53526911 -19.3155072970 8.28E-04
- 19 P_Mix/Diag. 0.40E+00 0.0 0.53547447 -19.3167440964 -1.24E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.53512504 -19.3157697673 9.74E-04
- 21 P_Mix/Diag. 0.40E+00 0.0 0.53517367 -19.3169121491 -1.14E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.53500790 -19.3158807765 1.03E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.53501053 -19.3169851095 -1.10E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.53492601 -19.3159306967 1.05E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.53491803 -19.3170189121 -1.09E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.53487228 -19.3159547099 1.06E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.53486399 -19.3170356637 -1.08E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.53483810 -19.3159670354 1.07E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.53483181 -19.3170444893 -1.08E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.53481671 -19.3159737200 1.07E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.53481243 -19.3170493742 -1.08E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.53480346 -19.3159775003 1.07E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.53480068 -19.3170521772 -1.07E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.53479528 -19.3159797019 1.07E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.53479353 -19.3170538254 -1.07E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.53479025 -19.3159810089 1.07E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.53478916 -19.3170548100 -1.07E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.53478717 -19.3159817945 1.07E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.53478649 -19.3170554040 -1.07E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.53478527 -19.3159822701 1.07E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.53478486 -19.3170557645 -1.07E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.53478411 -19.3159825594 1.07E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.53478386 -19.3170559841 -1.07E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.53478340 -19.3159827359 1.07E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.53478325 -19.3170561181 -1.07E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.53478297 -19.3159828437 1.07E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.53478287 -19.3170562000 -1.07E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.53478270 -19.3159829097 1.07E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.53478264 -19.3170562502 -1.07E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.53478254 -19.3159829500 1.07E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0362302149 -0.0362302149
- Core density on regular grids: 7.7721164505 -0.2278835495
- Total charge density on r-space grids: -0.2641137644
- Total charge density g-space grids: -0.2641137644
-
- Overlap energy of the core charge distribution: 0.00000000000011
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.18083056445917
- Hartree energy: 16.15588313639344
- Exchange-correlation energy: -3.81980610493910
-
- Total energy: -19.31598295000121
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.226652391910989
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 16.14865554 -13.93028232 -2.70072840
- 2 2 H 1.58030622 -0.31957163 -0.67312539
- 3 2 H 1.36662625 0.56668936 0.68276899
- SUM OF ATOMIC FORCES 19.09558801 -13.68316458 -2.69108479 23.64555797
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 75
- TIME [fs] = 7.500000
- CONSERVED QUANTITY [hartree] = -0.137642905329E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.25
- ENERGY DRIFT PER ATOM [K] = -0.934205135693E+04 0.133705995247E+04
- POTENTIAL ENERGY[hartree] = -0.192266523919E+02 -0.180243386730E+02
- KINETIC ENERGY [hartree] = 0.735305459548E+00 0.205683537288E+01
- TEMPERATURE [K] = 77396.941 216498.822
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.94803598 -18.5815901502 -1.86E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.69041040 -18.7662049403 -1.85E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.82114493 -18.8889166455 -1.23E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.53300381 -18.9664743191 -7.76E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.59645769 -19.0184797348 -5.20E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.45669214 -19.0504089740 -3.19E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.49521597 -19.0721687198 -2.18E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.43193670 -19.0853009745 -1.31E-02
- 9 P_Mix/Diag. 0.40E+00 0.0 0.44213440 -19.0947775986 -9.48E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.41076648 -19.1003322176 -5.55E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.41075604 -19.1047977994 -4.47E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.39335888 -19.1072626206 -2.46E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.39023039 -19.1096185787 -2.36E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.37941987 -19.1107798205 -1.16E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.37573886 -19.1121959541 -1.42E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.36835562 -19.1127747248 -5.79E-04
- 17 P_Mix/Diag. 0.40E+00 0.0 0.36495543 -19.1137364914 -9.62E-04
- 18 P_Mix/Diag. 0.40E+00 0.0 0.35956037 -19.1140331172 -2.97E-04
- 19 P_Mix/Diag. 0.40E+00 0.0 0.35664724 -19.1147520299 -7.19E-04
- 20 P_Mix/Diag. 0.40E+00 0.0 0.35252628 -19.1148980054 -1.46E-04
- 21 P_Mix/Diag. 0.40E+00 0.0 0.35009641 -19.1154729022 -5.75E-04
- 22 P_Mix/Diag. 0.40E+00 0.0 0.34685826 -19.1155299726 -5.71E-05
- 23 P_Mix/Diag. 0.40E+00 0.0 0.34484864 -19.1160112894 -4.81E-04
- 24 P_Mix/Diag. 0.40E+00 0.0 0.34225691 -19.1160110555 2.34E-07
- 25 P_Mix/Diag. 0.40E+00 0.0 0.34059677 -19.1164271171 -4.16E-04
- 26 P_Mix/Diag. 0.40E+00 0.0 0.33849636 -19.1163873164 3.98E-05
- 27 P_Mix/Diag. 0.40E+00 0.0 0.33712254 -19.1167555297 -3.68E-04
- 28 P_Mix/Diag. 0.40E+00 0.0 0.33540509 -19.1166870151 6.85E-05
- 29 P_Mix/Diag. 0.40E+00 0.0 0.33426515 -19.1170189070 -3.32E-04
- 30 P_Mix/Diag. 0.40E+00 0.0 0.33285148 -19.1169288116 9.01E-05
- 31 P_Mix/Diag. 0.40E+00 0.0 0.33190295 -19.1172324603 -3.04E-04
- 32 P_Mix/Diag. 0.40E+00 0.0 0.33073334 -19.1171257372 1.07E-04
- 33 P_Mix/Diag. 0.40E+00 0.0 0.32994201 -19.1174070425 -2.81E-04
- 34 P_Mix/Diag. 0.40E+00 0.0 0.32897037 -19.1172872731 1.20E-04
- 35 P_Mix/Diag. 0.40E+00 0.0 0.32830866 -19.1175506747 -2.63E-04
- 36 P_Mix/Diag. 0.40E+00 0.0 0.32749883 -19.1174205273 1.30E-04
- 37 P_Mix/Diag. 0.40E+00 0.0 0.32694440 -19.1176694403 -2.49E-04
- 38 P_Mix/Diag. 0.40E+00 0.0 0.32626761 -19.1175309483 1.38E-04
- 39 P_Mix/Diag. 0.40E+00 0.0 0.32580228 -19.1177680446 -2.37E-04
- 40 P_Mix/Diag. 0.40E+00 0.0 0.32523542 -19.1176227848 1.45E-04
- 41 P_Mix/Diag. 0.40E+00 0.0 0.32484429 -19.1178501827 -2.27E-04
- 42 P_Mix/Diag. 0.40E+00 0.0 0.32436864 -19.1176993952 1.51E-04
- 43 P_Mix/Diag. 0.40E+00 0.0 0.32403949 -19.1179187920 -2.19E-04
- 44 P_Mix/Diag. 0.40E+00 0.0 0.32363975 -19.1177634634 1.55E-04
- 45 P_Mix/Diag. 0.40E+00 0.0 0.32336246 -19.1179762312 -2.13E-04
- 46 P_Mix/Diag. 0.40E+00 0.0 0.32302610 -19.1178171539 1.59E-04
- 47 P_Mix/Diag. 0.40E+00 0.0 0.32279229 -19.1180244100 -2.07E-04
- 48 P_Mix/Diag. 0.40E+00 0.0 0.32250895 -19.1178622254 1.62E-04
- 49 P_Mix/Diag. 0.40E+00 0.0 0.32231167 -19.1180648852 -2.03E-04
- 50 P_Mix/Diag. 0.40E+00 0.0 0.32207278 -19.1179001164 1.65E-04
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0342214958 -0.0342214958
- Core density on regular grids: 7.8256817168 -0.1743182832
- Total charge density on r-space grids: -0.2085397790
- Total charge density g-space grids: -0.2085397790
-
- Overlap energy of the core charge distribution: 0.00000000000056
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.29057498915930
- Hartree energy: 16.28735496782001
- Exchange-correlation energy: -3.86293952751133
-
- Total energy: -19.11790011644629
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.084732143343093
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 16.04478397 -14.42042708 -8.09448905
- 2 2 H 1.66189289 -1.26180879 0.46595253
- 3 2 H 1.80660009 1.26830271 1.12419787
- SUM OF ATOMIC FORCES 19.51327695 -14.41393317 -6.50433865 25.11644617
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 76
- TIME [fs] = 7.600000
- CONSERVED QUANTITY [hartree] = -0.138322089175E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.26
- ENERGY DRIFT PER ATOM [K] = -0.164910193557E+05 0.110247996157E+04
- POTENTIAL ENERGY[hartree] = -0.190847321433E+02 -0.180382912186E+02
- KINETIC ENERGY [hartree] = 0.505061221915E+00 0.203641729195E+01
- TEMPERATURE [K] = 53161.843 214349.651
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 0.07844494 -19.1599526670 -1.92E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.07084563 -19.1603274646 -3.75E-04
- 3 DIIS/Diag. 0.26E-01 0.0 0.02706632 -19.1605240745 -1.97E-04
- 4 DIIS/Diag. 0.23E-02 0.0 0.01065625 -19.1610959356 -5.72E-04
- 5 DIIS/Diag. 0.30E-02 0.0 0.00833947 -19.1610958097 1.26E-07
- 6 DIIS/Diag. 0.15E-02 0.0 0.00309635 -19.1611000268 -4.22E-06
- 7 DIIS/Diag. 0.14E-03 0.0 0.00015039 -19.1611014340 -1.41E-06
- 8 DIIS/Diag. 0.48E-04 0.0 0.00005189 -19.1611014402 -6.22E-09
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0310781750 -0.0310781750
- Core density on regular grids: 7.8632324768 -0.1367675232
- Total charge density on r-space grids: -0.1678456982
- Total charge density g-space grids: -0.1678456982
-
- Overlap energy of the core charge distribution: 0.00000000000227
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.43193588327069
- Hartree energy: 16.15419540224314
- Exchange-correlation energy: -3.91434217983330
-
- Total energy: -19.16110144023204
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.161101440767460
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 15.24768563 -14.98616262 -11.16345749
- 2 2 H 1.83699058 -1.84483467 1.52092012
- 3 2 H 1.68826983 1.58313565 1.24862453
- SUM OF ATOMIC FORCES 18.77294604 -15.24786165 -8.39391284 25.60036251
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 77
- TIME [fs] = 7.700000
- CONSERVED QUANTITY [hartree] = -0.138652237008E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.09 0.26
- ENERGY DRIFT PER ATOM [K] = -0.199660965513E+05 0.828862084780E+03
- POTENTIAL ENERGY[hartree] = -0.191611014408E+02 -0.180528731696E+02
- KINETIC ENERGY [hartree] = 0.531563866095E+00 0.201687374096E+01
- TEMPERATURE [K] = 55951.464 212292.532
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.30518127 -19.5179243071 -1.95E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.76564649 -19.5155836366 2.34E-03
- 3 P_Mix/Diag. 0.40E+00 0.0 0.68574932 -19.5210482105 -5.46E-03
- 4 P_Mix/Diag. 0.40E+00 0.0 0.62293535 -19.5359519914 -1.49E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.56692967 -19.5449476695 -9.00E-03
- 6 P_Mix/Diag. 0.40E+00 0.0 0.55219186 -19.5551767284 -1.02E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.51910162 -19.5605048853 -5.33E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.51282844 -19.5666774098 -6.17E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.49337106 -19.5693471105 -2.67E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.48936031 -19.5731515739 -3.80E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.47755581 -19.5743269197 -1.18E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.47462884 -19.5768390767 -2.51E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.46719445 -19.5772123224 -3.73E-04
- 14 P_Mix/Diag. 0.40E+00 0.0 0.46501995 -19.5790155283 -1.80E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.46017797 -19.5789533555 6.22E-05
- 16 P_Mix/Diag. 0.40E+00 0.0 0.45857602 -19.5803545181 -1.40E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.45533700 -19.5800474669 3.07E-04
- 18 P_Mix/Diag. 0.40E+00 0.0 0.45416897 -19.5812105154 -1.16E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.45195863 -19.5807594695 4.51E-04
- 20 P_Mix/Diag. 0.40E+00 0.0 0.45111345 -19.5817752201 -1.02E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.44958341 -19.5812356494 5.40E-04
- 22 P_Mix/Diag. 0.40E+00 0.0 0.44897480 -19.5821567572 -9.21E-04
- 23 P_Mix/Diag. 0.40E+00 0.0 0.44790502 -19.5815606009 5.96E-04
- 24 P_Mix/Diag. 0.40E+00 0.0 0.44746803 -19.5824190331 -8.58E-04
- 25 P_Mix/Diag. 0.40E+00 0.0 0.44671484 -19.5817855591 6.33E-04
- 26 P_Mix/Diag. 0.40E+00 0.0 0.44640161 -19.5826015347 -8.16E-04
- 27 P_Mix/Diag. 0.40E+00 0.0 0.44586876 -19.5819428628 6.59E-04
- 28 P_Mix/Diag. 0.40E+00 0.0 0.44564445 -19.5827296047 -7.87E-04
- 29 P_Mix/Diag. 0.40E+00 0.0 0.44526622 -19.5820536246 6.76E-04
- 30 P_Mix/Diag. 0.40E+00 0.0 0.44510567 -19.5828200041 -7.66E-04
- 31 P_Mix/Diag. 0.40E+00 0.0 0.44483657 -19.5821319897 6.88E-04
- 32 P_Mix/Diag. 0.40E+00 0.0 0.44472168 -19.5828840714 -7.52E-04
- 33 P_Mix/Diag. 0.40E+00 0.0 0.44452992 -19.5821876180 6.96E-04
- 34 P_Mix/Diag. 0.40E+00 0.0 0.44444771 -19.5829296040 -7.42E-04
- 35 P_Mix/Diag. 0.40E+00 0.0 0.44431090 -19.5822271975 7.02E-04
- 36 P_Mix/Diag. 0.40E+00 0.0 0.44425210 -19.5829620272 -7.35E-04
- 37 P_Mix/Diag. 0.40E+00 0.0 0.44415441 -19.5822554036 7.07E-04
- 38 P_Mix/Diag. 0.40E+00 0.0 0.44411234 -19.5829851467 -7.30E-04
- 39 P_Mix/Diag. 0.40E+00 0.0 0.44404256 -19.5822755272 7.10E-04
- 40 P_Mix/Diag. 0.40E+00 0.0 0.44401246 -19.5830016479 -7.26E-04
- 41 P_Mix/Diag. 0.40E+00 0.0 0.44396258 -19.5822898957 7.12E-04
- 42 P_Mix/Diag. 0.40E+00 0.0 0.44394105 -19.5830134334 -7.24E-04
- 43 P_Mix/Diag. 0.40E+00 0.0 0.44390540 -19.5823001608 7.13E-04
- 44 P_Mix/Diag. 0.40E+00 0.0 0.44388999 -19.5830218549 -7.22E-04
- 45 P_Mix/Diag. 0.40E+00 0.0 0.44386450 -19.5823074973 7.14E-04
- 46 P_Mix/Diag. 0.40E+00 0.0 0.44385348 -19.5830278746 -7.20E-04
- 47 P_Mix/Diag. 0.40E+00 0.0 0.44383524 -19.5823127421 7.15E-04
- 48 P_Mix/Diag. 0.40E+00 0.0 0.44382736 -19.5830321785 -7.19E-04
- 49 P_Mix/Diag. 0.40E+00 0.0 0.44381432 -19.5823164924 7.16E-04
- 50 P_Mix/Diag. 0.40E+00 0.0 0.44380868 -19.5830352562 -7.19E-04
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0301333800 -0.0301333800
- Core density on regular grids: 7.8576203031 -0.1423796969
- Total charge density on r-space grids: -0.1725130769
- Total charge density g-space grids: -0.1725130769
-
- Overlap energy of the core charge distribution: 0.00000000000550
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.70493106196523
- Hartree energy: 15.52345510169762
- Exchange-correlation energy: -3.97853087390913
-
- Total energy: -19.58303525615562
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.505150850397023
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 12.96464451 -14.68655117 -11.72983765
- 2 2 H 2.03591606 -1.99103597 1.93891300
- 3 2 H 1.42923201 1.42810249 0.95026231
- SUM OF ATOMIC FORCES 16.42979258 -15.24948465 -8.84066234 24.09651794
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 78
- TIME [fs] = 7.800000
- CONSERVED QUANTITY [hartree] = -0.137705194286E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.49 0.26
- ENERGY DRIFT PER ATOM [K] = -0.999769381441E+04 0.690060086072E+03
- POTENTIAL ENERGY[hartree] = -0.195051508504E+02 -0.180714921142E+02
- KINETIC ENERGY [hartree] = 0.946521820512E+00 0.200315128044E+01
- TEMPERATURE [K] = 99629.198 210848.130
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.15302449 -19.8863198535 -1.99E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.65283779 -20.1108558793 -2.25E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.52314602 -20.2090385876 -9.82E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.46086396 -20.2669186396 -5.79E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.47099746 -20.2978004272 -3.09E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.49498745 -20.3169426378 -1.91E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.50658917 -20.3240966577 -7.15E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.53567855 -20.3300794666 -5.98E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.53978872 -20.3290039226 1.08E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.55627140 -20.3312094253 -2.21E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.56000653 -20.3277726557 3.44E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.56627286 -20.3294206616 -1.65E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.56977836 -20.3256463365 3.77E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.57089831 -20.3276019588 -1.96E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.57423872 -20.3240265587 3.58E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.57411438 -20.3263679083 -2.34E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.57620498 -20.3230353370 3.33E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.57604260 -20.3256515934 -2.62E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.57705434 -20.3224904736 3.16E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.57694075 -20.3252696637 -2.78E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.57741695 -20.3222095937 3.06E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.57735104 -20.3250766309 -2.87E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.57757072 -20.3220708363 3.01E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.57753585 -20.3249825750 -2.91E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.57763568 -20.3220043237 2.98E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.57761821 -20.3249379418 -2.93E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.57766305 -20.3219731444 2.96E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.57765462 -20.3249171782 -2.94E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.57767458 -20.3219587755 2.96E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.57767061 -20.3249076662 -2.95E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.57767943 -20.3219522417 2.96E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.57767759 -20.3249033613 -2.95E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.57768147 -20.3219493023 2.95E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.57768063 -20.3249014320 -2.95E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.57768232 -20.3219479913 2.95E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.57768195 -20.3249005743 -2.95E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.57768269 -20.3219474108 2.95E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.57768252 -20.3249001955 -2.95E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.57768284 -20.3219471553 2.95E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.57768276 -20.3249000291 -2.95E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.57768290 -20.3219470433 2.95E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.57768287 -20.3248999563 -2.95E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.57768293 -20.3219469945 2.95E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.57768292 -20.3248999246 -2.95E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.57768294 -20.3219469733 2.95E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.57768294 -20.3248999109 -2.95E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.57768295 -20.3219469641 2.95E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.57768294 -20.3248999049 -2.95E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.57768295 -20.3219469601 2.95E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.57768295 -20.3248999023 -2.95E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0320581874 -0.0320581874
- Core density on regular grids: 7.8073255747 -0.1926744253
- Total charge density on r-space grids: -0.2247326126
- Total charge density g-space grids: -0.2247326126
-
- Overlap energy of the core charge distribution: 0.00000000000757
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82436438414508
- Hartree energy: 14.68736152371663
- Exchange-correlation energy: -4.00373526428851
-
- Total energy: -20.32489990233407
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.146011000887142
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 8.71434696 -11.87342920 -10.54706732
- 2 2 H 1.91699804 -1.66414032 1.78784762
- 3 2 H 1.32773915 0.98304605 0.41160634
- SUM OF ATOMIC FORCES 11.95908415 -12.55452348 -8.34761337 19.24365876
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 79
- TIME [fs] = 7.900000
- CONSERVED QUANTITY [hartree] = -0.136713129060E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.26
- ENERGY DRIFT PER ATOM [K] = 0.444607774398E+03 0.686953094785E+03
- POTENTIAL ENERGY[hartree] = -0.201460110009E+02 -0.180977518469E+02
- KINETIC ENERGY [hartree] = 0.164491349687E+01 0.199861662495E+01
- TEMPERATURE [K] = 173140.660 210370.820
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.72864025 -20.8465014830 -2.08E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 1.01274876 -20.9063590406 -5.99E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.62732693 -20.9360729531 -2.97E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.63821113 -20.9670151200 -3.09E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.60712355 -20.9760558939 -9.04E-03
- 6 P_Mix/Diag. 0.40E+00 0.0 0.62311929 -20.9912865623 -1.52E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.61377819 -20.9907252335 5.61E-04
- 8 P_Mix/Diag. 0.40E+00 0.0 0.62047083 -20.9998931835 -9.17E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.61836159 -20.9956493864 4.24E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.62054793 -21.0027030324 -7.05E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.62023487 -20.9971853663 5.52E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.62088827 -21.0035576150 -6.37E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.62089888 -20.9976329457 5.92E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.62107932 -21.0038004844 -6.17E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.62111259 -20.9977546216 6.05E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.62115848 -21.0038647607 -6.11E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.62117585 -20.9977852426 6.08E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.62118643 -21.0038804443 -6.10E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.62119302 -20.9977922671 6.09E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.62119515 -21.0038839100 -6.09E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.62119720 -20.9977936999 6.09E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.62119755 -21.0038845861 -6.09E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.62119806 -20.9977939528 6.09E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.62119809 -21.0038847017 -6.09E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.62119818 -20.9977939940 6.09E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.62119818 -21.0038847229 -6.09E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.62119817 -20.9977940047 6.09E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.62119817 -21.0038847307 -6.09E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.62119816 -20.9977940110 6.09E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.62119816 -21.0038847356 -6.09E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -20.9977940150 6.09E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -21.0038847386 -6.09E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -20.9977940173 6.09E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -21.0038847402 -6.09E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -20.9977940185 6.09E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -21.0038847410 -6.09E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -20.9977940190 6.09E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -21.0038847413 -6.09E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -20.9977940192 6.09E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -21.0038847415 -6.09E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -20.9977940193 6.09E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -21.0038847415 -6.09E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -20.9977940193 6.09E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -21.0038847415 -6.09E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -20.9977940193 6.09E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -21.0038847416 -6.09E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -20.9977940193 6.09E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -21.0038847416 -6.09E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -20.9977940193 6.09E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.62119815 -21.0038847416 -6.09E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0352866756 -0.0352866756
- Core density on regular grids: 7.7401563648 -0.2598436352
- Total charge density on r-space grids: -0.2951303108
- Total charge density g-space grids: -0.2951303108
-
- Overlap energy of the core charge distribution: 0.00000000000628
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.90446247933814
- Hartree energy: 13.93835220620763
- Exchange-correlation energy: -4.01380888119256
-
- Total energy: -21.00388474155533
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.727716091534717
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 2.26381962 -5.76393131 -8.77174430
- 2 2 H 1.10149638 -0.94268318 1.33986446
- 3 2 H 1.34226008 0.31055204 -0.17311030
- SUM OF ATOMIC FORCES 4.70757608 -6.39606245 -7.60499014 10.99576112
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 80
- TIME [fs] = 8.000000
- CONSERVED QUANTITY [hartree] = -0.135807321135E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.26
- ENERGY DRIFT PER ATOM [K] = 0.997898039588E+04 0.803103436049E+03
- POTENTIAL ENERGY[hartree] = -0.207277160915E+02 -0.181306264000E+02
- KINETIC ENERGY [hartree] = 0.225372937894E+01 0.200180553438E+01
- TEMPERATURE [K] = 237223.534 210706.479
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.19141597 -20.7639619912 -2.08E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.86674440 -21.0133083842 -2.49E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.47183049 -21.1132443105 -9.99E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.66242502 -21.1702931342 -5.70E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.59789733 -21.1944846074 -2.42E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.66698854 -21.2101944285 -1.57E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.70438044 -21.2079010726 2.29E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.71619490 -21.2128271874 -4.93E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.74114239 -21.2040616222 8.77E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.73884070 -21.2084415179 -4.38E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.74977225 -21.1995884265 8.85E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.74658238 -21.2051783823 -5.59E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.75069738 -21.1971575710 8.02E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.74895591 -21.2035983633 -6.44E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.75033991 -21.1961201549 7.48E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.74960520 -21.2029616260 -6.84E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.75003365 -21.1957316917 7.23E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.74976408 -21.2027316616 -7.00E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.74988766 -21.1955983222 7.13E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.74979760 -21.2026547059 -7.06E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.74983119 -21.1955553447 7.10E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.74980317 -21.2026303679 -7.08E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.74981190 -21.1955421281 7.09E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.74980366 -21.2026229775 -7.08E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.74980590 -21.1955381863 7.08E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.74980358 -21.2026207855 -7.08E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.74980418 -21.1955370232 7.08E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.74980354 -21.2026201366 -7.08E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.74980372 -21.1955366751 7.08E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.74980354 -21.2026199397 -7.08E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.74980360 -21.1955365664 7.08E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.74980355 -21.2026198768 -7.08E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.74980358 -21.1955365302 7.08E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.74980356 -21.2026198553 -7.08E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.74980357 -21.1955365174 7.08E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.74980356 -21.2026198475 -7.08E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.74980357 -21.1955365126 7.08E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.74980357 -21.2026198445 -7.08E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.74980357 -21.1955365107 7.08E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.74980357 -21.2026198434 -7.08E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.74980357 -21.1955365100 7.08E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.74980357 -21.2026198430 -7.08E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.74980357 -21.1955365098 7.08E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.74980357 -21.2026198428 -7.08E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.74980357 -21.1955365096 7.08E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.74980357 -21.2026198427 -7.08E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.74980357 -21.1955365096 7.08E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.74980357 -21.2026198427 -7.08E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.74980357 -21.1955365096 7.08E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.74980357 -21.2026198427 -7.08E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0359348499 -0.0359348499
- Core density on regular grids: 7.7009340768 -0.2990659232
- Total charge density on r-space grids: -0.3350007731
- Total charge density g-space grids: -0.3350007731
-
- Overlap energy of the core charge distribution: 0.00000000000360
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.93234590589345
- Hartree energy: 13.71180162373799
- Exchange-correlation energy: -4.01387682641241
-
- Total energy: -21.20261984269222
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.875035368362042
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -4.47263043 2.48836197 -6.94438141
- 2 2 H -0.17343970 -0.09976536 0.81720608
- 3 2 H 1.37452471 -0.38247903 -0.63224462
- SUM OF ATOMIC FORCES -3.27154543 2.00611758 -6.75941995 7.77285503
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 81
- TIME [fs] = 8.100000
- CONSERVED QUANTITY [hartree] = -0.135179267249E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.47 0.27
- ENERGY DRIFT PER ATOM [K] = 0.165897635491E+05 0.998000474481E+03
- POTENTIAL ENERGY[hartree] = -0.208750353684E+02 -0.181645079922E+02
- KINETIC ENERGY [hartree] = 0.238656478288E+01 0.200655564856E+01
- TEMPERATURE [K] = 251205.551 211206.468
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.36517686 -20.5120275287 -2.05E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.82564724 -20.7033639624 -1.91E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.60802607 -20.7822047835 -7.88E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.78703342 -20.8298827363 -4.77E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.76646463 -20.8471091963 -1.72E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.83752415 -20.8619200044 -1.48E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.84174823 -20.8593320919 2.59E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.85525902 -20.8660723927 -6.74E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.86311687 -20.8589988830 7.07E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.86232479 -20.8648549237 -5.86E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.86699398 -20.8574417225 7.41E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.86499342 -20.8636707314 -6.23E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.86704155 -20.8565426597 7.13E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.86591341 -20.8630862772 -6.54E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.86668444 -20.8561624769 6.92E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.86620710 -20.8628554814 -6.69E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.86647095 -20.8560243744 6.83E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.86629565 -20.8627750782 -6.75E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.86638024 -20.8559789154 6.80E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.86632139 -20.8627493880 -6.77E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.86634735 -20.8559649962 6.78E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.86632880 -20.8627416943 -6.78E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.86633658 -20.8559609587 6.78E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.86633097 -20.8627394958 -6.78E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.86633331 -20.8559598274 6.78E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.86633165 -20.8627388831 -6.78E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.86633237 -20.8559595126 6.78E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.86633187 -20.8627387112 -6.78E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.86633211 -20.8559594221 6.78E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.86633196 -20.8627386605 -6.78E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.86633204 -20.8559593940 6.78E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.86633199 -20.8627386441 -6.78E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.86633202 -20.8559593843 6.78E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.86633200 -20.8627386383 -6.78E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8559593807 6.78E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8627386360 -6.78E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8559593793 6.78E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8627386351 -6.78E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8559593787 6.78E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8627386348 -6.78E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8559593785 6.78E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8627386346 -6.78E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8559593784 6.78E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8627386346 -6.78E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8559593784 6.78E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8627386346 -6.78E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8559593784 6.78E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8627386346 -6.78E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8559593784 6.78E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.86633201 -20.8627386346 -6.78E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0348529358 -0.0348529358
- Core density on regular grids: 7.7098087557 -0.2901912443
- Total charge density on r-space grids: -0.3250441801
- Total charge density g-space grids: -0.3250441801
-
- Overlap energy of the core charge distribution: 0.00000000000166
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.96515772753012
- Hartree energy: 14.01551676112283
- Exchange-correlation energy: -4.01052257729687
-
- Total energy: -20.86273863455709
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.527010326881260
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -9.19302873 9.65843607 -4.17246598
- 2 2 H -1.18533633 0.70873549 0.13433229
- 3 2 H 1.11867299 -0.83179912 -0.86179643
- SUM OF ATOMIC FORCES -9.25969207 9.53537244 -4.89993011 14.16596414
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 82
- TIME [fs] = 8.200000
- CONSERVED QUANTITY [hartree] = -0.134850040100E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.43 0.27
- ENERGY DRIFT PER ATOM [K] = 0.200551497788E+05 0.123040473429E+04
- POTENTIAL ENERGY[hartree] = -0.205270103269E+02 -0.181933189963E+02
- KINETIC ENERGY [hartree] = 0.199664698641E+01 0.200643481122E+01
- TEMPERATURE [K] = 210163.500 211193.749
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.37566147 -19.8747913883 -1.99E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.71047962 -20.0744507290 -2.00E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.56671604 -20.1576044708 -8.32E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.73381650 -20.2061141924 -4.85E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.72645022 -20.2257852166 -1.97E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.80302535 -20.2398847361 -1.41E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.81244849 -20.2386277159 1.26E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.83115894 -20.2438922771 -5.26E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.84029089 -20.2377363826 6.16E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.84109203 -20.2420717891 -4.34E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.84625524 -20.2356248972 6.45E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.84440255 -20.2404708314 -4.85E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.84672450 -20.2344226486 6.05E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.84547096 -20.2396849434 -5.26E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.84638392 -20.2339107122 5.77E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.84580669 -20.2393720510 -5.46E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.84613523 -20.2337220962 5.65E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.84591039 -20.2392613789 -5.54E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.84602166 -20.2336587172 5.60E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.84594239 -20.2392252140 -5.57E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.84597859 -20.2336387427 5.59E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.84595245 -20.2392140311 -5.58E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.84596398 -20.2336327115 5.58E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.84595573 -20.2392106895 -5.58E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.84595940 -20.2336309274 5.58E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.84595685 -20.2392097012 -5.58E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.84595804 -20.2336303960 5.58E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.84595726 -20.2392094034 -5.58E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.84595765 -20.2336302318 5.58E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.84595740 -20.2392093091 -5.58E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.84595754 -20.2336301777 5.58E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.84595746 -20.2392092772 -5.58E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.84595751 -20.2336301586 5.58E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.84595748 -20.2392092656 -5.58E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.84595750 -20.2336301515 5.58E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.84595749 -20.2392092613 -5.58E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.84595750 -20.2336301487 5.58E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.84595749 -20.2392092596 -5.58E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.84595749 -20.2336301477 5.58E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.84595749 -20.2392092589 -5.58E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.84595749 -20.2336301472 5.58E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.84595749 -20.2392092586 -5.58E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.84595749 -20.2336301471 5.58E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.84595749 -20.2392092585 -5.58E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.84595749 -20.2336301470 5.58E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.84595749 -20.2392092585 -5.58E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.84595749 -20.2336301470 5.58E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.84595749 -20.2392092585 -5.58E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.84595749 -20.2336301470 5.58E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.84595749 -20.2392092585 -5.58E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0349677098 -0.0349677098
- Core density on regular grids: 7.7513265865 -0.2486734135
- Total charge density on r-space grids: -0.2836411232
- Total charge density g-space grids: -0.2836411232
-
- Overlap energy of the core charge distribution: 0.00000000000075
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.99796504837465
- Hartree energy: 14.59880635043908
- Exchange-correlation energy: -4.00309011139262
-
- Total energy: -20.23920925849298
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.935594195920295
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -12.05469955 13.47185434 0.22897966
- 2 2 H -1.69093347 1.40536211 -0.79146454
- 3 2 H 0.28224305 -1.02013392 -0.90941577
- SUM OF ATOMIC FORCES -13.46338996 13.85708253 -1.47190066 19.37648309
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 83
- TIME [fs] = 8.300000
- CONSERVED QUANTITY [hartree] = -0.135002106776E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.27
- ENERGY DRIFT PER ATOM [K] = 0.184545230760E+05 0.143792423238E+04
- POTENTIAL ENERGY[hartree] = -0.199355941959E+02 -0.182143102638E+02
- KINETIC ENERGY [hartree] = 0.133223448477E+01 0.199831191572E+01
- TEMPERATURE [K] = 140228.625 210338.747
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.97483957 -19.3645947951 -1.94E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.77809419 -19.4759133220 -1.11E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.67903721 -19.5264773833 -5.06E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.78080725 -19.5614920084 -3.50E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.74903449 -19.5747582255 -1.33E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.78871781 -19.5876557351 -1.29E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.78446694 -19.5880193613 -3.64E-04
- 8 P_Mix/Diag. 0.40E+00 0.0 0.79539714 -19.5942768833 -6.26E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.79652480 -19.5908769115 3.40E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.79852259 -19.5955006080 -4.62E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.79975635 -19.5912263999 4.27E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.79972353 -19.5955622437 -4.34E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.80039561 -19.5911532279 4.41E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.80014308 -19.5954807257 -4.33E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.80043930 -19.5910779224 4.40E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.80028194 -19.5954279034 -4.35E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.80039883 -19.5910413944 4.39E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.80032660 -19.5954050849 -4.36E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.80036966 -19.5910273527 4.38E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.80034086 -19.5953968338 -4.37E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.80035603 -19.5910226301 4.37E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.80034548 -19.5953941753 -4.37E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.80035068 -19.5910211900 4.37E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.80034702 -19.5953933925 -4.37E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.80034878 -19.5910207852 4.37E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.80034756 -19.5953931789 -4.37E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.80034815 -19.5910206788 4.37E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.80034775 -19.5953931241 -4.37E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.80034795 -19.5910206522 4.37E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.80034782 -19.5953931105 -4.37E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.80034789 -19.5910206454 4.37E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.80034785 -19.5953931070 -4.37E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.80034787 -19.5910206435 4.37E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5953931059 -4.37E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.80034787 -19.5910206429 4.37E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5953931055 -4.37E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5910206426 4.37E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5953931053 -4.37E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5910206424 4.37E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5953931052 -4.37E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5910206424 4.37E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5953931052 -4.37E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5910206424 4.37E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5953931051 -4.37E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5910206423 4.37E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5953931051 -4.37E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5910206423 4.37E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5953931051 -4.37E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5910206423 4.37E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.80034786 -19.5953931051 -4.37E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0356967069 -0.0356967069
- Core density on regular grids: 7.8010549455 -0.1989450545
- Total charge density on r-space grids: -0.2346417615
- Total charge density g-space grids: -0.2346417615
-
- Overlap energy of the core charge distribution: 0.00000000000043
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.02328465161372
- Hartree energy: 15.21025191324535
- Exchange-correlation energy: -3.99603912407326
-
- Total energy: -19.59539310512861
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.326752647278255
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -13.54569867 14.81189630 5.29964673
- 2 2 H -1.83977836 1.84451949 -1.56622472
- 3 2 H -0.78711067 -1.12632749 -0.89010157
- SUM OF ATOMIC FORCES -16.17258770 15.53008830 2.84332044 22.60134303
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 84
- TIME [fs] = 8.400000
- CONSERVED QUANTITY [hartree] = -0.135188424365E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.27
- ENERGY DRIFT PER ATOM [K] = 0.164933773749E+05 0.161715581741E+04
- POTENTIAL ENERGY[hartree] = -0.193267526473E+02 -0.182275536255E+02
- KINETIC ENERGY [hartree] = 0.669845802756E+00 0.198249684294E+01
- TEMPERATURE [K] = 70506.774 208674.081
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.04800502 -18.9160039273 -1.89E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.69204882 -19.0424952301 -1.26E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.63354727 -19.0989049422 -5.64E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.73003064 -19.1348783636 -3.60E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.71441248 -19.1495980293 -1.47E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.75454720 -19.1617986225 -1.22E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.75499652 -19.1627125768 -9.14E-04
- 8 P_Mix/Diag. 0.40E+00 0.0 0.76631366 -19.1680577059 -5.35E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.76869928 -19.1651603088 2.90E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.77076930 -19.1689561265 -3.80E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.77231838 -19.1652680297 3.69E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.77227401 -19.1688552875 -3.59E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.77301899 -19.1650892638 3.77E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.77275063 -19.1687078961 -3.62E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.77306175 -19.1649739987 3.73E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.77289584 -19.1686312210 -3.66E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.77301512 -19.1649236116 3.71E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.77293930 -19.1686003768 -3.68E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.77298250 -19.1649050456 3.70E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.77295238 -19.1685895646 -3.68E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.77296743 -19.1648989115 3.69E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.77295645 -19.1685861210 -3.69E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.77296157 -19.1648970464 3.69E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.77295778 -19.1685851048 -3.69E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.77295950 -19.1648965167 3.69E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.77295824 -19.1685848233 -3.69E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.77295882 -19.1648963743 3.69E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.77295842 -19.1685847490 -3.69E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.77295861 -19.1648963373 3.69E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.77295848 -19.1685847297 -3.69E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.77295855 -19.1648963275 3.69E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.77295851 -19.1685847245 -3.69E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.77295853 -19.1648963247 3.69E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1685847228 -3.69E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.77295853 -19.1648963238 3.69E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1685847223 -3.69E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1648963234 3.69E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1685847220 -3.69E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1648963232 3.69E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1685847219 -3.69E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1648963231 3.69E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1685847219 -3.69E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1648963231 3.69E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1685847218 -3.69E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1648963231 3.69E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1685847218 -3.69E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1648963231 3.69E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1685847218 -3.69E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1648963231 3.69E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.77295852 -19.1685847218 -3.69E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0353474319 -0.0353474319
- Core density on regular grids: 7.8307091979 -0.1692908021
- Total charge density on r-space grids: -0.2046382340
- Total charge density g-space grids: -0.2046382340
-
- Overlap energy of the core charge distribution: 0.00000000000038
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.03301248433045
- Hartree energy: 15.62367945719443
- Exchange-correlation energy: -3.99238611744541
-
- Total energy: -19.16858472183498
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -18.917536915818467
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -14.28822373 15.15183596 9.37688965
- 2 2 H -1.83977950 1.90229099 -1.82824144
- 3 2 H -1.39531152 -1.14764984 -0.73804356
- SUM OF ATOMIC FORCES -17.52331476 15.90647711 6.81060465 24.62654888
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 85
- TIME [fs] = 8.500000
- CONSERVED QUANTITY [hartree] = -0.135245444778E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.43 0.27
- ENERGY DRIFT PER ATOM [K] = 0.158931906823E+05 0.178510916876E+04
- POTENTIAL ENERGY[hartree] = -0.189175369158E+02 -0.182356710759E+02
- KINETIC ENERGY [hartree] = 0.239192368552E+00 0.196198737854E+01
- TEMPERATURE [K] = 25176.962 206515.291
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.01918036 -18.8698611646 -1.89E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.68014005 -18.9995291458 -1.30E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.61287803 -19.0563860688 -5.69E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.70880889 -19.0917768436 -3.54E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.69974474 -19.1063072286 -1.45E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.73901482 -19.1179405156 -1.16E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.74141244 -19.1187772042 -8.37E-04
- 8 P_Mix/Diag. 0.40E+00 0.0 0.75244716 -19.1237486025 -4.97E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.75518875 -19.1209256074 2.82E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.75719904 -19.1244642482 -3.54E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.75875770 -19.1209277183 3.54E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.75871954 -19.1243039456 -3.38E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.75943433 -19.1207175736 3.59E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.75918031 -19.1241398329 -3.42E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.75947242 -19.1205940016 3.55E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.75931571 -19.1240588753 -3.46E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.75942662 -19.1205415292 3.52E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.75935515 -19.1240269501 -3.49E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.75939522 -19.1205224065 3.50E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.75936686 -19.1240158285 -3.49E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.75938085 -19.1205160898 3.50E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.75937050 -19.1240122726 -3.50E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.75937529 -19.1205141498 3.50E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.75937171 -19.1240112077 -3.50E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.75937333 -19.1205135865 3.50E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.75937214 -19.1240109043 -3.50E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.75937269 -19.1205134293 3.50E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.75937230 -19.1240108204 -3.50E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.75937249 -19.1205133860 3.50E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.75937236 -19.1240107972 -3.50E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.75937243 -19.1205133738 3.50E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.75937239 -19.1240107905 -3.50E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.75937241 -19.1205133700 3.50E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.75937239 -19.1240107883 -3.50E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1205133688 3.50E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1240107876 -3.50E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1205133683 3.50E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1240107873 -3.50E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1205133681 3.50E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1240107871 -3.50E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1205133680 3.50E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1240107871 -3.50E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1205133680 3.50E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1240107871 -3.50E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1205133679 3.50E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1240107871 -3.50E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1205133679 3.50E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1240107871 -3.50E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1205133679 3.50E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.75937240 -19.1240107871 -3.50E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0341734014 -0.0341734014
- Core density on regular grids: 7.8230963823 -0.1769036177
- Total charge density on r-space grids: -0.2110770191
- Total charge density g-space grids: -0.2110770191
-
- Overlap energy of the core charge distribution: 0.00000000000058
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.02557079244965
- Hartree energy: 15.67614971800532
- Exchange-correlation energy: -3.99284075159471
-
- Total energy: -19.12401078705399
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -18.876018923787221
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -14.52905633 15.22726730 11.35757455
- 2 2 H -1.78303925 1.45904206 -1.57600107
- 3 2 H -1.49648231 -0.93512464 -0.35244766
- SUM OF ATOMIC FORCES -17.80857788 15.75118471 9.42912582 25.57642821
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 86
- TIME [fs] = 8.600000
- CONSERVED QUANTITY [hartree] = -0.135319554892E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.28
- ENERGY DRIFT PER ATOM [K] = 0.151131208404E+05 0.194008604867E+04
- POTENTIAL ENERGY[hartree] = -0.188760189238E+02 -0.182431169811E+02
- KINETIC ENERGY [hartree] = 0.183052140159E+00 0.194130208507E+01
- TEMPERATURE [K] = 19267.742 204337.994
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.97629860 -19.2082793174 -1.92E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.69266243 -19.3387052139 -1.30E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.61056492 -19.3945288542 -5.58E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.69802484 -19.4291490262 -3.46E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.69681369 -19.4426516005 -1.35E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.73224258 -19.4539127116 -1.13E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.73684045 -19.4541018550 -1.89E-04
- 8 P_Mix/Diag. 0.40E+00 0.0 0.74620600 -19.4591092995 -5.01E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.74929162 -19.4559074977 3.20E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.75074887 -19.4596607470 -3.75E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.75227589 -19.4558460398 3.81E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.75211334 -19.4594845714 -3.64E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.75276683 -19.4556426347 3.84E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.75250718 -19.4593325141 -3.69E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.75276269 -19.4555316952 3.80E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.75261888 -19.4592613821 -3.73E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.75271298 -19.4554864976 3.77E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.75265081 -19.4592342901 -3.75E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.75268412 -19.4554705088 3.76E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.75266030 -19.4592250904 -3.75E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.75267181 -19.4554653377 3.76E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.75266332 -19.4592221984 -3.76E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.75266725 -19.4554637674 3.76E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.75266435 -19.4592213374 -3.76E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.75266570 -19.4554633103 3.76E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.75266473 -19.4592210896 -3.76E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.75266520 -19.4554631798 3.76E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.75266488 -19.4592210189 -3.76E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.75266504 -19.4554631422 3.76E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.75266494 -19.4592209982 -3.76E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.75266499 -19.4554631308 3.76E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.75266496 -19.4592209917 -3.76E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.75266498 -19.4554631270 3.76E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4592209895 -3.76E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4554631257 3.76E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4592209887 -3.76E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4554631252 3.76E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4592209884 -3.76E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4554631250 3.76E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4592209883 -3.76E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4554631249 3.76E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4592209882 -3.76E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4554631249 3.76E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4592209882 -3.76E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4554631249 3.76E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4592209882 -3.76E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4554631248 3.76E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4592209882 -3.76E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4554631248 3.76E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.75266497 -19.4592209882 -3.76E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0334054617 -0.0334054617
- Core density on regular grids: 7.7881117021 -0.2118882979
- Total charge density on r-space grids: -0.2452937596
- Total charge density g-space grids: -0.2452937596
-
- Overlap energy of the core charge distribution: 0.00000000000134
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.02060709911475
- Hartree energy: 15.35237293043362
- Exchange-correlation energy: -3.99931047181215
-
- Total energy: -19.45922098817726
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.197967920777998
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -13.95017202 15.08938545 11.10140003
- 2 2 H -1.59611925 0.55573048 -0.95296666
- 3 2 H -1.44466543 -0.42845307 0.16533425
- SUM OF ATOMIC FORCES -16.99095670 15.21666286 10.31376762 25.03224402
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 87
- TIME [fs] = 8.700000
- CONSERVED QUANTITY [hartree] = -0.135327542611E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.42 0.28
- ENERGY DRIFT PER ATOM [K] = 0.150290435439E+05 0.209053383597E+04
- POTENTIAL ENERGY[hartree] = -0.191979679208E+02 -0.182540922793E+02
- KINETIC ENERGY [hartree] = 0.492815027959E+00 0.192465280855E+01
- TEMPERATURE [K] = 51872.831 202585.521
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.96324002 -19.7504820657 -1.98E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.69896536 -19.9079362485 -1.57E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.61152946 -19.9719741419 -6.40E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.66912879 -20.0095297453 -3.76E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.68517062 -20.0224097779 -1.29E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.72350636 -20.0334371402 -1.10E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.73630847 -20.0313864275 2.05E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.74350545 -20.0365238000 -5.14E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.74924817 -20.0314748990 5.05E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.74915126 -20.0359801608 -4.51E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.75139988 -20.0307211464 5.26E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.75064040 -20.0354095102 -4.69E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.75144429 -20.0302993149 5.11E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.75101764 -20.0351412546 -4.84E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.75128889 -20.0301299445 5.01E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.75111184 -20.0350406468 -4.91E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.75120063 -20.0300711168 4.97E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.75113620 -20.0350069638 -4.94E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.75116504 -20.0300522828 4.95E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.75114317 -20.0349964043 -4.94E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.75115263 -20.0300465248 4.95E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.75114547 -20.0349932068 -4.95E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.75114864 -20.0300447959 4.95E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.75114632 -20.0349922458 -4.95E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.75114741 -20.0300442725 4.95E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.75114666 -20.0349919516 -4.95E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.75114704 -20.0300441087 4.95E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.75114679 -20.0349918579 -4.95E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.75114693 -20.0300440549 4.95E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.75114684 -20.0349918265 -4.95E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.75114689 -20.0300440363 4.95E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.75114686 -20.0349918154 -4.95E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.75114688 -20.0300440296 4.95E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.75114687 -20.0349918114 -4.95E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.75114688 -20.0300440271 4.95E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.75114687 -20.0349918099 -4.95E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.75114688 -20.0300440262 4.95E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.75114687 -20.0349918093 -4.95E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.75114688 -20.0300440258 4.95E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.75114687 -20.0349918091 -4.95E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.75114688 -20.0300440257 4.95E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.75114687 -20.0349918090 -4.95E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.75114687 -20.0300440256 4.95E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.75114687 -20.0349918090 -4.95E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.75114687 -20.0300440256 4.95E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.75114687 -20.0349918089 -4.95E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.75114687 -20.0300440256 4.95E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.75114687 -20.0349918089 -4.95E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.75114687 -20.0300440256 4.95E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.75114687 -20.0349918089 -4.95E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0338163729 -0.0338163729
- Core density on regular grids: 7.7514057722 -0.2485942278
- Total charge density on r-space grids: -0.2824106007
- Total charge density g-space grids: -0.2824106007
-
- Overlap energy of the core charge distribution: 0.00000000000366
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.03796182070636
- Hartree energy: 14.77171244746954
- Exchange-correlation energy: -4.01177553120757
-
- Total energy: -20.03499180894283
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.734424553877901
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -11.77442757 14.31104323 9.07069571
- 2 2 H -1.10956452 -0.36560141 -0.18371404
- 3 2 H -1.45834546 0.24824710 0.62464413
- SUM OF ATOMIC FORCES -14.34233755 14.19368892 9.51162580 22.30772236
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 88
- TIME [fs] = 8.800000
- CONSERVED QUANTITY [hartree] = -0.135042824254E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.50 0.28
- ENERGY DRIFT PER ATOM [K] = 0.180259381707E+05 0.227161797614E+04
- POTENTIAL ENERGY[hartree] = -0.197344245539E+02 -0.182709142370E+02
- KINETIC ENERGY [hartree] = 0.103229277306E+01 0.191451235360E+01
- TEMPERATURE [K] = 108657.296 201518.155
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.97362872 -20.2798582046 -2.03E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.73870099 -20.4994978296 -2.20E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.58152030 -20.5844385242 -8.49E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.62030950 -20.6308865979 -4.64E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.65288284 -20.6450305580 -1.41E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.73029076 -20.6561182734 -1.11E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.73512147 -20.6493236851 6.79E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.73868141 -20.6547109473 -5.39E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.75130526 -20.6453558286 9.36E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.74871824 -20.6515605768 -6.20E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.75231526 -20.6429297579 8.63E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.75073897 -20.6500309647 -7.10E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.75168972 -20.6419726955 8.06E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.75108009 -20.6494697893 -7.50E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.75132841 -20.6416503695 7.82E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.75112768 -20.6492864515 -7.64E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.75119575 -20.6415490568 7.74E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.75113406 -20.6492293857 -7.68E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.75115455 -20.6415178581 7.71E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.75113591 -20.6492117518 -7.69E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.75114274 -20.6415081342 7.70E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.75113699 -20.6492061913 -7.70E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.75113944 -20.6415050059 7.70E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.75113759 -20.6492043759 -7.70E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.75113850 -20.6415039606 7.70E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.75113788 -20.6492037611 -7.70E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.75113822 -20.6415035995 7.70E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.75113800 -20.6492035466 -7.70E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.75113813 -20.6415034716 7.70E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.75113805 -20.6492034701 -7.70E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.75113810 -20.6415034257 7.70E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.75113807 -20.6492034426 -7.70E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.75113809 -20.6415034090 7.70E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6492034326 -7.70E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6415034030 7.70E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6492034290 -7.70E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6415034008 7.70E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6492034276 -7.70E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6415033999 7.70E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6492034272 -7.70E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6415033997 7.70E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6492034270 -7.70E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6415033995 7.70E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6492034269 -7.70E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6415033995 7.70E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6492034269 -7.70E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6415033995 7.70E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6492034269 -7.70E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6415033995 7.70E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.75113808 -20.6492034269 -7.70E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0353172924 -0.0353172924
- Core density on regular grids: 7.7324384495 -0.2675615505
- Total charge density on r-space grids: -0.3028788429
- Total charge density g-space grids: -0.3028788429
-
- Overlap energy of the core charge distribution: 0.00000000000880
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.06641473860058
- Hartree energy: 14.14204655715095
- Exchange-correlation energy: -4.02477417672186
-
- Total energy: -20.64920342687638
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.290261810377771
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -7.24400014 12.19563694 6.01570072
- 2 2 H -0.13767007 -0.99456005 0.53307971
- 3 2 H -1.53956397 0.81835558 0.90831776
- SUM OF ATOMIC FORCES -8.92123418 12.01943247 7.45709819 16.72314234
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 89
- TIME [fs] = 8.900000
- CONSERVED QUANTITY [hartree] = -0.134541866663E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.28
- ENERGY DRIFT PER ATOM [K] = 0.232989283980E+05 0.250787989099E+04
- POTENTIAL ENERGY[hartree] = -0.202902618104E+02 -0.182936035355E+02
- KINETIC ENERGY [hartree] = 0.159435168168E+01 0.191091504268E+01
- TEMPERATURE [K] = 167818.614 201139.508
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.12645249 -20.6331723381 -2.06E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.84721048 -20.9007544119 -2.68E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.51576409 -21.0025780441 -1.02E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.64714974 -21.0581733280 -5.56E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.65118918 -21.0776024015 -1.94E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.70680530 -21.0900891172 -1.25E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.77235314 -21.0812752518 8.81E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.78063214 -21.0862837889 -5.01E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.80038608 -21.0738301634 1.25E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.79528722 -21.0805854545 -6.76E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.80176162 -21.0695010784 1.11E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.79883665 -21.0778829719 -8.38E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.80053564 -21.0678265454 1.01E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.79934225 -21.0769060712 -9.08E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.79983601 -21.0672700969 9.64E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.79945485 -21.0765899766 -9.32E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.79959024 -21.0670965247 9.49E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.79947241 -21.0764919360 -9.40E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.79951510 -21.0670429718 9.45E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.79948049 -21.0764614590 -9.42E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.79949423 -21.0670260933 9.44E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.79948360 -21.0764517173 -9.43E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.79948845 -21.0670205703 9.43E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.79948509 -21.0764484825 -9.43E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.79948681 -21.0670186942 9.43E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.79948569 -21.0764473712 -9.43E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.79948631 -21.0670180387 9.43E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.79948592 -21.0764469802 -9.43E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.79948615 -21.0670178056 9.43E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.79948601 -21.0764468407 -9.43E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.79948610 -21.0670177220 9.43E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.79948605 -21.0764467906 -9.43E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.79948608 -21.0670176919 9.43E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.79948606 -21.0764467726 -9.43E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.79948607 -21.0670176810 9.43E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.79948606 -21.0764467660 -9.43E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.79948607 -21.0670176771 9.43E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.79948606 -21.0764467637 -9.43E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.79948607 -21.0670176757 9.43E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.79948606 -21.0764467628 -9.43E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.79948607 -21.0670176751 9.43E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.79948606 -21.0764467625 -9.43E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.79948606 -21.0670176750 9.43E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.79948606 -21.0764467624 -9.43E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.79948606 -21.0670176749 9.43E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.79948606 -21.0764467624 -9.43E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.79948606 -21.0670176749 9.43E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.79948606 -21.0764467624 -9.43E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.79948606 -21.0670176749 9.43E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.79948606 -21.0764467624 -9.43E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0367412142 -0.0367412142
- Core density on regular grids: 7.7338255084 -0.2661744916
- Total charge density on r-space grids: -0.3029157058
- Total charge density g-space grids: -0.3029157058
-
- Overlap energy of the core charge distribution: 0.00000000001485
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.05039483056204
- Hartree energy: 13.73565996459893
- Exchange-correlation energy: -4.02961101161250
-
- Total energy: -21.07644676235151
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.697298200217645
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -0.81761527 7.96368072 2.67511631
- 2 2 H 1.07189861 -1.45162434 1.13674280
- 3 2 H -1.48895875 1.07806611 0.95895451
- SUM OF ATOMIC FORCES -1.23467541 7.59012249 4.77081362 9.04958814
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 90
- TIME [fs] = 9.000000
- CONSERVED QUANTITY [hartree] = -0.134482123947E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.48 0.28
- ENERGY DRIFT PER ATOM [K] = 0.239277695741E+05 0.274587866525E+04
- POTENTIAL ENERGY[hartree] = -0.206972982002E+02 -0.183203112540E+02
- KINETIC ENERGY [hartree] = 0.194750880459E+01 0.191132164004E+01
- TEMPERATURE [K] = 204991.302 201182.306
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.27535368 -20.7962418277 -2.08E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.73446831 -20.9955519648 -1.99E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.56472612 -21.0784455338 -8.29E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.79625988 -21.1275650498 -4.91E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.76702979 -21.1450345611 -1.75E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.83914329 -21.1597019319 -1.47E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.85290926 -21.1561214693 3.58E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.86228080 -21.1628719874 -6.75E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.87462081 -21.1548885318 7.98E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.87148993 -21.1611383622 -6.25E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.87749032 -21.1530334587 8.10E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.87464927 -21.1598236626 -6.79E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.87699641 -21.1520925693 7.73E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.87564378 -21.1592357504 -7.14E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.87646008 -21.1517266549 7.51E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.87594040 -21.1590198551 -7.29E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.87620480 -21.1516021624 7.42E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.87602655 -21.1589488152 -7.35E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.87610878 -21.1515631348 7.39E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.87605164 -21.1589269930 -7.36E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.87607684 -21.1515515006 7.38E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.87605920 -21.1589205532 -7.37E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.87606699 -21.1515481122 7.37E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.87606160 -21.1589186774 -7.37E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.87606409 -21.1515471204 7.37E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.87606242 -21.1589181226 -7.37E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.87606324 -21.1515468204 7.37E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.87606271 -21.1589179515 -7.37E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.87606300 -21.1515467246 7.37E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.87606282 -21.1589178957 -7.37E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.87606292 -21.1515466922 7.37E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.87606286 -21.1589178764 -7.37E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.87606290 -21.1515466807 7.37E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.87606287 -21.1589178695 -7.37E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.87606289 -21.1515466764 7.37E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.87606288 -21.1589178670 -7.37E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.87606288 -21.1515466749 7.37E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.87606288 -21.1589178660 -7.37E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.87606288 -21.1515466743 7.37E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.87606288 -21.1589178657 -7.37E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.87606288 -21.1515466741 7.37E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.87606288 -21.1589178655 -7.37E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.87606288 -21.1515466740 7.37E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.87606288 -21.1589178655 -7.37E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.87606288 -21.1515466740 7.37E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.87606288 -21.1589178655 -7.37E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.87606288 -21.1515466739 7.37E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.87606288 -21.1589178655 -7.37E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.87606288 -21.1515466739 7.37E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.87606288 -21.1589178655 -7.37E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0367214217 -0.0367214217
- Core density on regular grids: 7.7418527502 -0.2581472498
- Total charge density on r-space grids: -0.2948686715
- Total charge density g-space grids: -0.2948686715
-
- Overlap energy of the core charge distribution: 0.00000000001510
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.98016453267960
- Hartree energy: 13.71728814877693
- Exchange-correlation energy: -4.02348000101340
-
- Total energy: -21.15891786545661
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.830178629368852
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 4.97743205 1.20650752 -0.79284931
- 2 2 H 1.81953253 -1.76866321 1.55570258
- 3 2 H -0.97386557 1.05888748 0.78990829
- SUM OF ATOMIC FORCES 5.82309901 0.49673179 1.55276157 6.04700695
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 91
- TIME [fs] = 9.100000
- CONSERVED QUANTITY [hartree] = -0.135183180603E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.29
- ENERGY DRIFT PER ATOM [K] = 0.165485722790E+05 0.289755661705E+04
- POTENTIAL ENERGY[hartree] = -0.208301786294E+02 -0.183478922142E+02
- KINETIC ENERGY [hartree] = 0.194335140009E+01 0.191167361542E+01
- TEMPERATURE [K] = 204553.701 201219.354
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.33768787 -20.5928155839 -2.06E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.86219827 -20.7293445064 -1.37E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.67917797 -20.7930311134 -6.37E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.74247639 -20.8350442070 -4.20E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.72765968 -20.8528019870 -1.78E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.77827666 -20.8679035962 -1.51E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.77281008 -20.8695398622 -1.64E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.78947394 -20.8763068134 -6.77E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.79102171 -20.8730429111 3.26E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.79449168 -20.8777154629 -4.67E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.79669935 -20.8732751950 4.44E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.79676631 -20.8776071596 -4.33E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.79813148 -20.8729995206 4.61E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.79772435 -20.8773628793 -4.36E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.79838405 -20.8727878834 4.57E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.79809941 -20.8772132307 -4.43E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.79837967 -20.8726800024 4.53E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.79823748 -20.8771427499 -4.46E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.79834700 -20.8726333376 4.51E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.79828574 -20.8771135670 -4.48E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.79832599 -20.8726150153 4.50E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.79830187 -20.8771024452 -4.49E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.79831595 -20.8726082992 4.49E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.79830704 -20.8770984613 -4.49E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.79831177 -20.8726059682 4.49E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.79830864 -20.8770971051 -4.49E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.79831018 -20.8726051962 4.49E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.79830912 -20.8770966636 -4.49E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.79830961 -20.8726049510 4.49E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.79830926 -20.8770965255 -4.49E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.79830941 -20.8726048761 4.49E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.79830930 -20.8770964839 -4.49E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.79830935 -20.8726048540 4.49E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8770964718 -4.49E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.79830933 -20.8726048476 4.49E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8770964683 -4.49E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8726048458 4.49E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8770964673 -4.49E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8726048453 4.49E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8770964671 -4.49E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8726048452 4.49E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8770964670 -4.49E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8726048451 4.49E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8770964669 -4.49E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8726048451 4.49E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8770964669 -4.49E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8726048451 4.49E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8770964669 -4.49E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8726048451 4.49E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.79830932 -20.8770964669 -4.49E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0347997850 -0.0347997850
- Core density on regular grids: 7.7474408139 -0.2525591861
- Total charge density on r-space grids: -0.2873589711
- Total charge density g-space grids: -0.2873589711
-
- Overlap energy of the core charge distribution: 0.00000000000866
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.90560762888308
- Hartree energy: 14.06014827365239
- Exchange-correlation energy: -4.00996182355025
-
- Total energy: -20.87709646692095
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.620460401134917
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 9.22016666 -6.37001567 -4.27396794
- 2 2 H 1.94674372 -1.78695080 1.59301266
- 3 2 H 0.00725088 0.94188266 0.52323559
- SUM OF ATOMIC FORCES 11.17416126 -7.21508381 -2.15771968 13.47497935
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 92
- TIME [fs] = 9.200000
- CONSERVED QUANTITY [hartree] = -0.135995279764E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.49 0.29
- ENERGY DRIFT PER ATOM [K] = 0.800056139887E+04 0.295302406033E+04
- POTENTIAL ENERGY[hartree] = -0.206204604011E+02 -0.183725940423E+02
- KINETIC ENERGY [hartree] = 0.159058241588E+01 0.190818349369E+01
- TEMPERATURE [K] = 167421.867 200851.990
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.77690488 -20.2126123869 -2.02E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.89218870 -20.2710937927 -5.85E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.69072308 -20.3050050942 -3.39E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.77444687 -20.3354465960 -3.04E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.68023298 -20.3501457080 -1.47E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.72470119 -20.3642959781 -1.42E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.68869410 -20.3688722743 -4.58E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.70684560 -20.3759976073 -7.13E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.69378452 -20.3762427576 -2.45E-04
- 10 P_Mix/Diag. 0.40E+00 0.0 0.70077865 -20.3805359287 -4.29E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.69615147 -20.3790452576 1.49E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.69877564 -20.3822402004 -3.19E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.69717230 -20.3800800140 2.16E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.69813508 -20.3828619423 -2.78E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.69759481 -20.3804512743 2.41E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.69793966 -20.3830822073 -2.63E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.69776434 -20.3805804533 2.50E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.69788445 -20.3831577504 -2.58E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.69783054 -20.3806238292 2.53E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.69787099 -20.3831826700 -2.56E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.69785576 -20.3806377545 2.54E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.69786879 -20.3831904809 -2.55E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.69786512 -20.3806419536 2.55E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.69786907 -20.3831927518 -2.55E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.69786852 -20.3806430987 2.55E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.69786960 -20.3831933309 -2.55E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.69786971 -20.3806433532 2.55E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.69786995 -20.3831934385 -2.55E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.69787012 -20.3806433793 2.55E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.69787014 -20.3831934358 -2.55E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.69787025 -20.3806433623 2.55E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.69787024 -20.3831934182 -2.55E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.69787029 -20.3806433457 2.55E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.69787028 -20.3831934055 -2.55E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.69787031 -20.3806433357 2.55E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.69787030 -20.3831933984 -2.55E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.69787031 -20.3806433306 2.55E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.69787030 -20.3831933949 -2.55E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.69787031 -20.3806433282 2.55E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.69787031 -20.3831933933 -2.55E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.69787031 -20.3806433271 2.55E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.69787031 -20.3831933926 -2.55E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.69787031 -20.3806433266 2.55E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.69787031 -20.3831933923 -2.55E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.69787031 -20.3806433264 2.55E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.69787031 -20.3831933922 -2.55E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.69787031 -20.3806433264 2.55E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.69787031 -20.3831933922 -2.55E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.69787031 -20.3806433263 2.55E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.69787031 -20.3831933921 -2.55E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0322453480 -0.0322453480
- Core density on regular grids: 7.7516716478 -0.2483283522
- Total charge density on r-space grids: -0.2805737002
- Total charge density g-space grids: -0.2805737002
-
- Overlap energy of the core charge distribution: 0.00000000000295
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.84656086229253
- Hartree energy: 14.59535510535603
- Exchange-correlation energy: -3.99221881388221
-
- Total energy: -20.38319339214554
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.183745621183832
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 12.01809171 -11.84172775 -7.41916808
- 2 2 H 1.79023885 -1.33764840 1.17299955
- 3 2 H 0.89854659 0.78714318 0.19675581
- SUM OF ATOMIC FORCES 14.70687715 -12.39223297 -6.04941272 20.16073084
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 93
- TIME [fs] = 9.300000
- CONSERVED QUANTITY [hartree] = -0.136516035770E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.41 0.29
- ENERGY DRIFT PER ATOM [K] = 0.251917658117E+04 0.294835903367E+04
- POTENTIAL ENERGY[hartree] = -0.201837456212E+02 -0.183920687905E+02
- KINETIC ENERGY [hartree] = 0.105501530496E+01 0.189900964219E+01
- TEMPERATURE [K] = 111049.029 199886.367
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.82227444 -19.7517536260 -1.98E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.79202696 -19.8038325036 -5.21E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.69484975 -19.8361784784 -3.23E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.72055630 -19.8648584748 -2.87E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.65206782 -19.8800366893 -1.52E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.67913597 -19.8935820612 -1.35E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.64839200 -19.8991439811 -5.56E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.66138080 -19.9058429036 -6.70E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.64865938 -19.9071162036 -1.27E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.65422994 -19.9109125854 -3.80E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.64906703 -19.9103804046 5.32E-04
- 12 P_Mix/Diag. 0.40E+00 0.0 0.65137743 -19.9129786409 -2.60E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.64929270 -19.9117040541 1.27E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.65023785 -19.9138143055 -2.11E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.64939683 -19.9122380458 1.58E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.64978083 -19.9141510027 -1.91E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.64944128 -19.9124529463 1.70E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.64959672 -19.9142864480 -1.83E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.64945940 -19.9125393810 1.75E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.64952221 -19.9143409382 -1.80E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.64946653 -19.9125741743 1.77E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.64949191 -19.9143628890 -1.79E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.64946926 -19.9125882070 1.77E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.64947953 -19.9143717526 -1.78E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.64947028 -19.9125938828 1.78E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.64947444 -19.9143753432 -1.78E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.64947064 -19.9125961868 1.78E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.64947233 -19.9143768033 -1.78E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.64947077 -19.9125971260 1.78E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.64947146 -19.9143773998 -1.78E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.64947081 -19.9125975106 1.78E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.64947109 -19.9143776446 -1.78E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.64947083 -19.9125976689 1.78E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.64947094 -19.9143777456 -1.78E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.64947083 -19.9125977344 1.78E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.64947088 -19.9143777874 -1.78E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.64947083 -19.9125977617 1.78E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.64947085 -19.9143778049 -1.78E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.64947083 -19.9125977731 1.78E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.64947084 -19.9143778122 -1.78E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.64947083 -19.9125977778 1.78E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.64947083 -19.9143778153 -1.78E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.64947083 -19.9125977799 1.78E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.64947083 -19.9143778166 -1.78E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.64947083 -19.9125977807 1.78E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.64947083 -19.9143778171 -1.78E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.64947083 -19.9125977811 1.78E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.64947083 -19.9143778174 -1.78E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.64947083 -19.9125977812 1.78E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.64947083 -19.9143778175 -1.78E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0309079624 -0.0309079624
- Core density on regular grids: 7.7553124004 -0.2446875996
- Total charge density on r-space grids: -0.2755955620
- Total charge density g-space grids: -0.2755955620
-
- Overlap energy of the core charge distribution: 0.00000000000070
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82396425495625
- Hartree energy: 15.07094239551746
- Exchange-correlation energy: -3.97639392204193
-
- Total energy: -19.91437781748235
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.740084039266847
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 13.54011064 -14.47722867 -9.68157174
- 2 2 H 1.58587575 -0.44301544 0.44933305
- 3 2 H 1.31871928 0.46678942 -0.20991175
- SUM OF ATOMIC FORCES 16.44470567 -14.45345468 -9.44215044 23.84292142
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 94
- TIME [fs] = 9.400000
- CONSERVED QUANTITY [hartree] = -0.136660075593E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.29
- ENERGY DRIFT PER ATOM [K] = 0.100303910250E+04 0.292766414078E+04
- POTENTIAL ENERGY[hartree] = -0.197400840393E+02 -0.184064093782E+02
- KINETIC ENERGY [hartree] = 0.568228457118E+00 0.188485239554E+01
- TEMPERATURE [K] = 59810.714 198396.201
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.86032058 -19.4684179996 -1.95E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.78871597 -19.5255991627 -5.72E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.71049374 -19.5596085252 -3.40E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.72706234 -19.5887784044 -2.92E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.67067107 -19.6040881296 -1.53E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.69287472 -19.6175595697 -1.35E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.66819753 -19.6229433027 -5.38E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.67911502 -19.6294995597 -6.56E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.66928288 -19.6305623519 -1.06E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.67397181 -19.6342619939 -3.70E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.67018284 -19.6335553178 7.07E-04
- 12 P_Mix/Diag. 0.40E+00 0.0 0.67209802 -19.6361150251 -2.56E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.67066803 -19.6347067185 1.41E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.67142768 -19.6368222059 -2.12E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.67089769 -19.6351418739 1.68E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.67119245 -19.6370875137 -1.95E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.67099959 -19.6353036364 1.78E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.67111181 -19.6371854230 -1.88E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.67104302 -19.6353627814 1.82E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.67108500 -19.6372209493 -1.86E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.67106102 -19.6353840291 1.84E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.67107644 -19.6372336045 -1.85E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.67106832 -19.6353915127 1.84E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.67107388 -19.6372380179 -1.85E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.67107123 -19.6353940873 1.84E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.67107319 -19.6372395178 -1.85E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.67107238 -19.6353949472 1.84E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.67107305 -19.6372400107 -1.85E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.67107282 -19.6353952231 1.84E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.67107304 -19.6372401653 -1.84E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.67107299 -19.6353953066 1.84E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.67107306 -19.6372402103 -1.84E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.67107305 -19.6353953294 1.84E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.67107308 -19.6372402218 -1.84E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.67107308 -19.6353953344 1.84E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.67107308 -19.6372402238 -1.84E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.67107309 -19.6353953349 1.84E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.67107309 -19.6372402237 -1.84E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.67107309 -19.6353953344 1.84E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.67107309 -19.6372402232 -1.84E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.67107309 -19.6353953340 1.84E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.67107309 -19.6372402229 -1.84E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.67107309 -19.6353953338 1.84E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.67107309 -19.6372402227 -1.84E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.67107309 -19.6353953337 1.84E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.67107309 -19.6372402227 -1.84E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.67107309 -19.6353953336 1.84E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.67107309 -19.6372402226 -1.84E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.67107309 -19.6353953336 1.84E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.67107309 -19.6372402226 -1.84E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0311023903 -0.0311023903
- Core density on regular grids: 7.7620897643 -0.2379102357
- Total charge density on r-space grids: -0.2690126260
- Total charge density g-space grids: -0.2690126260
-
- Overlap energy of the core charge distribution: 0.00000000000015
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85130157367916
- Hartree energy: 15.31353158994886
- Exchange-correlation energy: -3.96918284030711
-
- Total energy: -19.63724022259378
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.451910323535316
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 14.09189751 -15.21052516 -10.43318538
- 2 2 H 1.32122811 0.50036427 -0.29828872
- 3 2 H 1.41066181 -0.07052156 -0.60533050
- SUM OF ATOMIC FORCES 16.82378743 -14.78068245 -11.33680461 25.10042900
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 95
- TIME [fs] = 9.500000
- CONSERVED QUANTITY [hartree] = -0.136398175212E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.41 0.29
- ENERGY DRIFT PER ATOM [K] = 0.375975578627E+04 0.293642300021E+04
- POTENTIAL ENERGY[hartree] = -0.194519103235E+02 -0.184174146513E+02
- KINETIC ENERGY [hartree] = 0.291155956649E+00 0.186807664356E+01
- TEMPERATURE [K] = 30646.557 196630.415
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.02571587 -19.4004474670 -1.94E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.79505309 -19.4955119332 -9.51E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.71291882 -19.5431100639 -4.76E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.76294430 -19.5781827832 -3.51E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.72002315 -19.5949983124 -1.68E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.74977629 -19.6092364508 -1.42E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.73585823 -19.6134499204 -4.21E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.74786850 -19.6199399191 -6.49E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.74420482 -19.6194925311 4.47E-04
- 10 P_Mix/Diag. 0.40E+00 0.0 0.74847949 -19.6233076106 -3.82E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.74780577 -19.6212792805 2.03E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.74917822 -19.6242480638 -2.97E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.74920747 -19.6217312273 2.52E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.74959539 -19.6244611177 -2.73E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.74971279 -19.6218112272 2.65E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.74980033 -19.6244855982 -2.67E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.74988247 -19.6218070508 2.68E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.74989134 -19.6244741570 -2.67E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.74993511 -19.6217931682 2.68E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.74992918 -19.6244626077 -2.67E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.74994976 -19.6217837582 2.68E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.74994417 -19.6244558583 -2.67E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.74995313 -19.6217788750 2.68E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.74994987 -19.6244525698 -2.67E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.74995357 -19.6217766369 2.68E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.74995197 -19.6244511175 -2.67E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.74995343 -19.6217756869 2.68E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.74995271 -19.6244505169 -2.67E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.74995327 -19.6217753055 2.68E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.74995297 -19.6244502806 -2.67E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.74995317 -19.6217751589 2.68E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.74995305 -19.6244501913 -2.68E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.74995313 -19.6217751048 2.68E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.74995308 -19.6244501588 -2.68E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.74995311 -19.6217750854 2.68E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.74995309 -19.6244501474 -2.68E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.74995310 -19.6217750787 2.68E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.74995309 -19.6244501435 -2.68E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.74995309 -19.6217750765 2.68E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.74995309 -19.6244501423 -2.68E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.74995309 -19.6217750758 2.68E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.74995309 -19.6244501419 -2.68E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.74995309 -19.6217750756 2.68E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.74995309 -19.6244501418 -2.68E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.74995309 -19.6217750755 2.68E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.74995309 -19.6244501417 -2.68E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.74995309 -19.6217750755 2.68E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.74995309 -19.6244501417 -2.68E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.74995309 -19.6217750755 2.68E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.74995309 -19.6244501417 -2.68E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0323158795 -0.0323158795
- Core density on regular grids: 7.7718499863 -0.2281500137
- Total charge density on r-space grids: -0.2604658931
- Total charge density g-space grids: -0.2604658931
-
- Overlap energy of the core charge distribution: 0.00000000000004
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.92062723529193
- Hartree energy: 15.26012165223221
- Exchange-correlation energy: -3.97230848331861
-
- Total energy: -19.62445014170926
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.395468990698078
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 13.83635056 -15.06739747 -9.32162366
- 2 2 H 0.71993441 1.12140060 -0.87405407
- 3 2 H 1.42102613 -0.64392472 -0.86674560
- SUM OF ATOMIC FORCES 15.97731110 -14.58992159 -11.06242333 24.30056567
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 96
- TIME [fs] = 9.600000
- CONSERVED QUANTITY [hartree] = -0.135801068680E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.29
- ENERGY DRIFT PER ATOM [K] = 0.100447926213E+05 0.301046851710E+04
- POTENTIAL ENERGY[hartree] = -0.193954689907E+02 -0.184276027174E+02
- KINETIC ENERGY [hartree] = 0.284434601817E+00 0.185158037229E+01
- TEMPERATURE [K] = 29939.079 194894.047
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.23157353 -19.5597610786 -1.96E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.75369667 -19.7128961708 -1.53E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.70368774 -19.7794829336 -6.66E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.79856368 -19.8223401974 -4.29E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.78414381 -19.8400262905 -1.77E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.82891113 -19.8546582864 -1.46E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.83068342 -19.8555890973 -9.31E-04
- 8 P_Mix/Diag. 0.40E+00 0.0 0.84540742 -19.8618306584 -6.24E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.84890440 -19.8579767336 3.85E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.85241061 -19.8623677881 -4.39E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.85463830 -19.8575648846 4.80E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.85500442 -19.8618161414 -4.25E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.85609542 -19.8569977738 4.82E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.85588362 -19.8613870275 -4.39E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.85635091 -19.8566750528 4.71E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.85616148 -19.8611715165 -4.50E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.85634491 -19.8565309032 4.64E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.85624394 -19.8610810249 -4.55E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.85631147 -19.8564744046 4.61E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.85626699 -19.8610469766 -4.57E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.85629064 -19.8564541840 4.59E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.85627309 -19.8610351716 -4.58E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.85628105 -19.8564474577 4.59E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.85627464 -19.8610313510 -4.58E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.85627723 -19.8564453608 4.59E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.85627503 -19.8610301898 -4.58E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.85627586 -19.8564447459 4.59E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.85627514 -19.8610298576 -4.59E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.85627540 -19.8564445760 4.59E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.85627517 -19.8610297679 -4.59E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.85627526 -19.8564445316 4.59E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.85627519 -19.8610297449 -4.59E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.85627522 -19.8564445204 4.59E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8610297391 -4.59E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8564445176 4.59E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8610297376 -4.59E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8564445168 4.59E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8610297371 -4.59E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8564445165 4.59E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8610297370 -4.59E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8564445164 4.59E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8610297369 -4.59E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8564445163 4.59E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8610297369 -4.59E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8564445163 4.59E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8610297368 -4.59E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8564445163 4.59E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8610297368 -4.59E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8564445163 4.59E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.85627520 -19.8610297368 -4.59E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0338354699 -0.0338354699
- Core density on regular grids: 7.7792573368 -0.2207426632
- Total charge density on r-space grids: -0.2545781332
- Total charge density g-space grids: -0.2545781332
-
- Overlap energy of the core charge distribution: 0.00000000000002
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.00429090410871
- Hartree energy: 14.95007242777780
- Exchange-correlation energy: -3.98250252279775
-
- Total energy: -19.86102973682606
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.562087879120803
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 12.63345578 -14.51966186 -6.43033262
- 2 2 H -0.34310706 1.45430206 -1.24891441
- 3 2 H 1.44824577 -1.01154683 -0.91743613
- SUM OF ATOMIC FORCES 13.73859449 -14.07690662 -8.59668316 21.46651439
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 97
- TIME [fs] = 9.700000
- CONSERVED QUANTITY [hartree] = -0.134967343242E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.30
- ENERGY DRIFT PER ATOM [K] = 0.188204378383E+05 0.317345789154E+04
- POTENTIAL ENERGY[hartree] = -0.195620878791E+02 -0.184392984407E+02
- KINETIC ENERGY [hartree] = 0.520613420338E+00 0.183785906351E+01
- TEMPERATURE [K] = 54798.840 193449.766
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.39262709 -19.8759914466 -1.99E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74417988 -20.1020250405 -2.26E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.63803060 -20.1912753464 -8.93E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.79012867 -20.2435642905 -5.23E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.80871689 -20.2624417375 -1.89E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.88334334 -20.2771138952 -1.47E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.89993835 -20.2727094093 4.40E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.92118636 -20.2785053271 -5.80E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.93018172 -20.2692090918 9.30E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.93270105 -20.2748094894 -5.60E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.93678098 -20.2657176056 9.09E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.93571522 -20.2723390125 -6.62E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.93735087 -20.2639693817 8.37E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.93641996 -20.2712353065 -7.27E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.93701693 -20.2632794349 7.96E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.93656685 -20.2708251608 -7.55E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.93677042 -20.2630419073 7.78E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.93659466 -20.2706894895 -7.65E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.93666105 -20.2629675439 7.72E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.93660034 -20.2706482256 -7.68E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.93662152 -20.2629458344 7.70E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.93660220 -20.2706364134 -7.69E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.93660897 -20.2629397797 7.70E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.93660315 -20.2706331446 -7.69E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.93660536 -20.2629381112 7.70E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.93660365 -20.2706322352 -7.69E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.93660440 -20.2629376343 7.69E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.93660390 -20.2706319672 -7.69E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.93660416 -20.2629374854 7.69E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.93660401 -20.2706318798 -7.69E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.93660410 -20.2629374335 7.69E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.93660405 -20.2706318482 -7.69E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.93660409 -20.2629374138 7.69E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.93660407 -20.2706318360 -7.69E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2629374060 7.69E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2706318311 -7.69E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2629374030 7.69E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2706318292 -7.69E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2629374018 7.69E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2706318285 -7.69E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2629374013 7.69E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2706318282 -7.69E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2629374011 7.69E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2706318281 -7.69E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2629374011 7.69E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2706318281 -7.69E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2629374011 7.69E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2706318281 -7.69E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2629374010 7.69E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.93660408 -20.2706318281 -7.69E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0350585846 -0.0350585846
- Core density on regular grids: 7.7751554518 -0.2248445482
- Total charge density on r-space grids: -0.2599031328
- Total charge density g-space grids: -0.2599031328
-
- Overlap energy of the core charge distribution: 0.00000000000001
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.06607198879346
- Hartree energy: 14.49037821088105
- Exchange-correlation energy: -3.99419148183158
-
- Total energy: -20.27063182807189
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.888333822213603
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 10.06676889 -13.43091194 -2.45344164
- 2 2 H -1.30888143 1.65771614 -1.45228675
- 3 2 H 1.44354573 -1.08453587 -0.72835607
- SUM OF ATOMIC FORCES 10.20143319 -12.85773167 -4.63408445 17.05477181
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 98
- TIME [fs] = 9.800000
- CONSERVED QUANTITY [hartree] = -0.134044461512E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.48 0.30
- ENERGY DRIFT PER ATOM [K] = 0.285345262808E+05 0.343224430368E+04
- POTENTIAL ENERGY[hartree] = -0.198883338222E+02 -0.184540845160E+02
- KINETIC ENERGY [hartree] = 0.914719019128E+00 0.182843926713E+01
- TEMPERATURE [K] = 96281.692 192458.255
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.38718815 -20.2666442054 -2.03E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.73124810 -20.5634041334 -2.97E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.48968326 -20.6726499504 -1.09E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.68568739 -20.7337911798 -6.11E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.73793651 -20.7546944647 -2.09E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.82739405 -20.7690532971 -1.44E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.86938921 -20.7588484603 1.02E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.88924293 -20.7639884931 -5.14E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.90713463 -20.7486728089 1.53E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.90593298 -20.7557933330 -7.12E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.91215770 -20.7421205297 1.37E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.90943380 -20.7515622266 -9.44E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.91131076 -20.7394077366 1.22E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.90996217 -20.7499552361 -1.05E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.91047364 -20.7384854538 1.15E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.90998647 -20.7494338073 -1.09E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.91011891 -20.7382055492 1.12E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.90996937 -20.7492795754 -1.11E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.91000439 -20.7381257372 1.12E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.90996284 -20.7492359253 -1.11E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.90997316 -20.7381032611 1.11E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.90996213 -20.7492234819 -1.11E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.90996567 -20.7380966627 1.11E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.90996267 -20.7492197211 -1.11E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.90996402 -20.7380945593 1.11E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.90996313 -20.7492184814 -1.11E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.90996367 -20.7380938288 1.11E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.90996336 -20.7492180405 -1.11E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.90996357 -20.7380935604 1.11E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.90996346 -20.7492178770 -1.11E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.90996354 -20.7380934599 1.11E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.90996349 -20.7492178157 -1.11E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.90996352 -20.7380934222 1.11E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.90996351 -20.7492177930 -1.11E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.90996352 -20.7380934084 1.11E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.90996351 -20.7492177846 -1.11E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.90996352 -20.7380934033 1.11E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.90996351 -20.7492177815 -1.11E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.90996352 -20.7380934015 1.11E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.90996351 -20.7492177804 -1.11E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.90996351 -20.7380934008 1.11E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.90996351 -20.7492177801 -1.11E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.90996351 -20.7380934006 1.11E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.90996351 -20.7492177799 -1.11E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.90996351 -20.7380934005 1.11E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.90996351 -20.7492177799 -1.11E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.90996351 -20.7380934005 1.11E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.90996351 -20.7492177798 -1.11E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.90996351 -20.7380934005 1.11E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.90996351 -20.7492177798 -1.11E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0359686165 -0.0359686165
- Core density on regular grids: 7.7497356715 -0.2502643285
- Total charge density on r-space grids: -0.2862329450
- Total charge density g-space grids: -0.2862329450
-
- Overlap energy of the core charge distribution: 0.00000000000002
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.08802591193474
- Hartree energy: 13.99880883123189
- Exchange-correlation energy: -4.00316197708937
-
- Total energy: -20.74921777983755
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.294270570145368
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 5.71464186 -11.15047140 1.35994608
- 2 2 H -1.68944075 1.67096988 -1.35275187
- 3 2 H 1.24295408 -0.91167461 -0.35931478
- SUM OF ATOMIC FORCES 5.26815518 -10.39117613 -0.35212057 11.65564195
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 99
- TIME [fs] = 9.900000
- CONSERVED QUANTITY [hartree] = -0.133358495723E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.42 0.30
- ENERGY DRIFT PER ATOM [K] = 0.357548797959E+05 0.375873557128E+04
- POTENTIAL ENERGY[hartree] = -0.202942705701E+02 -0.184726722539E+02
- KINETIC ENERGY [hartree] = 0.135071599001E+01 0.182361377949E+01
- TEMPERATURE [K] = 142173.955 191950.333
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.40558322 -20.5849998631 -2.06E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.79506473 -20.9242158757 -3.39E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.37013132 -21.0455669293 -1.21E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.63255030 -21.1125670619 -6.70E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.62992066 -21.1374200807 -2.49E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.71705246 -21.1517504054 -1.43E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.79479950 -21.1388784708 1.29E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.80692233 -21.1427150363 -3.84E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.84006108 -21.1235759997 1.91E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.83503620 -21.1309206820 -7.34E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.84443165 -21.1144575181 1.65E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.84032757 -21.1251790335 -1.07E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.84262873 -21.1108915654 1.43E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.84100012 -21.1231059465 -1.22E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.84146816 -21.1097357031 1.34E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.84096544 -21.1224598572 -1.27E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.84105013 -21.1093954550 1.31E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.84091767 -21.1222724487 -1.29E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.84093339 -21.1092984917 1.30E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.84090165 -21.1222186647 -1.29E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.84090616 -21.1092700946 1.29E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.84089869 -21.1222025191 -1.29E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.84090071 -21.1092611590 1.29E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.84089876 -21.1221972822 -1.29E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.84089972 -21.1092581138 1.29E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.84089910 -21.1221954572 -1.29E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.84089952 -21.1092570181 1.29E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.84089929 -21.1221947942 -1.29E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.84089946 -21.1092566151 1.29E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.84089936 -21.1221945502 -1.29E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.84089943 -21.1092564668 1.29E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.84089939 -21.1221944607 -1.29E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1092564128 1.29E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.84089940 -21.1221944283 -1.29E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1092563932 1.29E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.84089940 -21.1221944166 -1.29E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1092563862 1.29E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1221944124 -1.29E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1092563837 1.29E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1221944109 -1.29E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1092563828 1.29E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1221944103 -1.29E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1092563825 1.29E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1221944101 -1.29E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1092563824 1.29E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1221944101 -1.29E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1092563823 1.29E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1221944100 -1.29E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1092563823 1.29E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.84089941 -21.1221944100 -1.29E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0366356872 -0.0366356872
- Core density on regular grids: 7.7119330167 -0.2880669833
- Total charge density on r-space grids: -0.3247026704
- Total charge density g-space grids: -0.3247026704
-
- Overlap energy of the core charge distribution: 0.00000000000006
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.07124373179021
- Hartree energy: 13.64701404198017
- Exchange-correlation energy: -4.00756163789124
-
- Total energy: -21.12219441003564
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.645912881357468
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -0.32517950 -6.94351977 4.23068129
- 2 2 H -1.66660776 1.31833134 -0.85024466
- 3 2 H 0.69286641 -0.60770189 0.02496065
- SUM OF ATOMIC FORCES -1.29892085 -6.23289032 3.40539728 7.22030801
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 100
- TIME [fs] = 10.000000
- CONSERVED QUANTITY [hartree] = -0.133363824364E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.50 0.30
- ENERGY DRIFT PER ATOM [K] = 0.356987914719E+05 0.407813613028E+04
- POTENTIAL ENERGY[hartree] = -0.206459128814E+02 -0.184944046602E+02
- KINETIC ENERGY [hartree] = 0.165038716029E+01 0.182188151329E+01
- TEMPERATURE [K] = 173716.808 191767.998
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.18631095 -20.7285293760 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.82447012 -21.0028137063 -2.74E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.40341185 -21.1066258756 -1.04E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.76740349 -21.1652126181 -5.86E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.71531663 -21.1850940748 -1.99E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.80820511 -21.1998384766 -1.47E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.84173836 -21.1909835836 8.85E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.84732873 -21.1971107295 -6.13E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.87135658 -21.1833429768 1.38E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.86328480 -21.1908336264 -7.49E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.87333610 -21.1781867131 1.26E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.86822191 -21.1874846063 -9.30E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.87162070 -21.1760093993 1.15E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.86954276 -21.1861868451 -1.02E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.87055490 -21.1752559223 1.09E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.86985990 -21.1857578334 -1.05E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.87013843 -21.1750232318 1.07E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.86993137 -21.1856287398 -1.06E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.87000556 -21.1749559328 1.07E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.86994799 -21.1855917776 -1.06E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.86996829 -21.1749368893 1.07E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.86995263 -21.1855812489 -1.06E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.86995871 -21.1749313609 1.06E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.86995430 -21.1855781232 -1.06E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.86995635 -21.1749296448 1.06E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.86995499 -21.1855771233 -1.06E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.86995575 -21.1749290667 1.06E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.86995528 -21.1855767777 -1.06E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.86995557 -21.1749288591 1.06E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.86995540 -21.1855766519 -1.06E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.86995551 -21.1749287821 1.06E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.86995545 -21.1855766051 -1.06E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.86995549 -21.1749287533 1.06E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.86995547 -21.1855765876 -1.06E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.86995548 -21.1749287427 1.06E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.86995547 -21.1855765812 -1.06E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.86995548 -21.1749287387 1.06E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.86995548 -21.1855765788 -1.06E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.86995548 -21.1749287373 1.06E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.86995548 -21.1855765780 -1.06E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.86995548 -21.1749287368 1.06E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.86995548 -21.1855765777 -1.06E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.86995548 -21.1749287366 1.06E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.86995548 -21.1855765776 -1.06E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.86995548 -21.1749287365 1.06E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.86995548 -21.1855765775 -1.06E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.86995548 -21.1749287365 1.06E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.86995548 -21.1855765775 -1.06E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.86995548 -21.1749287365 1.06E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.86995548 -21.1855765775 -1.06E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0362205676 -0.0362205676
- Core density on regular grids: 7.6899843206 -0.3100156794
- Total charge density on r-space grids: -0.3462362470
- Total charge density g-space grids: -0.3462362470
-
- Overlap energy of the core charge distribution: 0.00000000000028
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.01733230389843
- Hartree energy: 13.63815312083097
- Exchange-correlation energy: -4.00817145631745
-
- Total energy: -21.18557657750262
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.763686026121164
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -5.89380419 -0.75004296 6.54427885
- 2 2 H -1.55203215 0.55435719 -0.10761454
- 3 2 H -0.13373853 -0.27344242 0.32000364
- SUM OF ATOMIC FORCES -7.57957487 -0.46912819 6.75666796 10.16477242
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 101
- TIME [fs] = 10.100000
- CONSERVED QUANTITY [hartree] = -0.134152309779E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.30
- ENERGY DRIFT PER ATOM [K] = 0.273993346677E+05 0.430903908610E+04
- POTENTIAL ENERGY[hartree] = -0.207636860261E+02 -0.185168727926E+02
- KINETIC ENERGY [hartree] = 0.163234056465E+01 0.182000487024E+01
- TEMPERATURE [K] = 171817.256 191570.466
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.43519031 -20.5327033134 -2.05E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.85310321 -20.7277936329 -1.95E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.59794206 -20.8074256651 -7.96E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.75583719 -20.8543841422 -4.70E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.75879382 -20.8706319020 -1.62E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.82097556 -20.8844598255 -1.38E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.83524233 -20.8808524069 3.61E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.84259639 -20.8871703133 -6.32E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.85462644 -20.8795072724 7.66E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.85094799 -20.8853584343 -5.85E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.85710294 -20.8776190608 7.74E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.85407393 -20.8840047057 -6.39E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.85658568 -20.8766428208 7.36E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.85515321 -20.8833863361 -6.74E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.85605645 -20.8762513613 7.13E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.85550122 -20.8831521327 -6.90E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.85580143 -20.8761133225 7.04E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.85560831 -20.8830722779 -6.96E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.85570329 -20.8760683577 7.00E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.85564049 -20.8830468108 -6.98E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.85566978 -20.8760544325 6.99E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.85565017 -20.8830390167 -6.98E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.85565917 -20.8760502349 6.99E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.85565315 -20.8830366741 -6.99E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.85565597 -20.8760489737 6.99E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.85565412 -20.8830359657 -6.99E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.85565503 -20.8760485866 6.99E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.85565444 -20.8830357450 -6.99E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.85565476 -20.8760484627 6.99E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.85565456 -20.8830356729 -6.99E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.85565467 -20.8760484208 6.99E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.85565460 -20.8830356481 -6.99E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.85565465 -20.8760484060 6.99E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.85565462 -20.8830356392 -6.99E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.85565464 -20.8760484005 6.99E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.85565463 -20.8830356359 -6.99E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.85565463 -20.8760483985 6.99E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.85565463 -20.8830356346 -6.99E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.85565463 -20.8760483977 6.99E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.85565463 -20.8830356342 -6.99E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.85565463 -20.8760483974 6.99E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.85565463 -20.8830356340 -6.99E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.85565463 -20.8760483973 6.99E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.85565463 -20.8830356339 -6.99E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.85565463 -20.8760483973 6.99E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.85565463 -20.8830356339 -6.99E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.85565463 -20.8760483973 6.99E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.85565463 -20.8830356339 -6.99E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.85565463 -20.8760483973 6.99E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.85565463 -20.8830356339 -6.99E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0346669050 -0.0346669050
- Core density on regular grids: 7.7019628436 -0.2980371564
- Total charge density on r-space grids: -0.3327040614
- Total charge density g-space grids: -0.3327040614
-
- Overlap energy of the core charge distribution: 0.00000000000167
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.98226794076423
- Hartree energy: 13.97763005487352
- Exchange-correlation energy: -4.01004308359962
-
- Total energy: -20.88303563387503
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.537389000623886
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -9.58771796 6.16990732 8.26631467
- 2 2 H -1.41411301 -0.38763999 0.57993900
- 3 2 H -0.90007247 0.11188004 0.57402336
- SUM OF ATOMIC FORCES -11.90190344 5.89414737 9.42027703 16.28305555
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 102
- TIME [fs] = 10.200000
- CONSERVED QUANTITY [hartree] = -0.134944509824E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.40 0.30
- ENERGY DRIFT PER ATOM [K] = 0.190607783215E+05 0.445366398056E+04
- POTENTIAL ENERGY[hartree] = -0.205373890006E+02 -0.185366817750E+02
- KINETIC ENERGY [hartree] = 0.127576830745E+01 0.181466921766E+01
- TEMPERATURE [K] = 134285.096 191008.844
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.11979267 -20.1320088214 -2.01E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74061850 -20.2720533086 -1.40E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.59079048 -20.3334897335 -6.14E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.76170352 -20.3716006220 -3.81E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.71034491 -20.3871136781 -1.55E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.76857374 -20.3994914054 -1.24E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.76190539 -20.4003190455 -8.28E-04
- 8 P_Mix/Diag. 0.40E+00 0.0 0.77485103 -20.4055592498 -5.24E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.77740469 -20.4024994186 3.06E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.77859965 -20.4062274455 -3.73E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.78105365 -20.4024169792 3.81E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.78033160 -20.4059885580 -3.57E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.78162431 -20.4021347284 3.85E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.78103212 -20.4057696742 -3.63E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.78159094 -20.4019681571 3.80E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.78129300 -20.4056585528 -3.69E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.78151055 -20.4018938928 3.76E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.78138483 -20.4056120681 -3.72E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.78146407 -20.4018648367 3.75E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.78141589 -20.4055945424 -3.73E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.78144347 -20.4018543394 3.74E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.78142611 -20.4055883666 -3.73E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.78143541 -20.4018507498 3.74E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.78142942 -20.4055862920 -3.74E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.78143249 -20.4018495699 3.74E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.78143048 -20.4055856186 -3.74E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.78143149 -20.4018491926 3.74E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.78143083 -20.4055854050 -3.74E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.78143116 -20.4018490739 3.74E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.78143094 -20.4055853379 -3.74E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.78143105 -20.4018490366 3.74E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.78143098 -20.4055853167 -3.74E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.78143102 -20.4018490248 3.74E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.78143099 -20.4055853100 -3.74E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.78143101 -20.4018490209 3.74E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.78143100 -20.4055853077 -3.74E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.78143100 -20.4018490196 3.74E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.78143100 -20.4055853070 -3.74E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.78143100 -20.4018490191 3.74E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.78143100 -20.4055853067 -3.74E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.78143100 -20.4018490190 3.74E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.78143100 -20.4055853066 -3.74E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.78143100 -20.4018490189 3.74E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.78143100 -20.4055853065 -3.74E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.78143100 -20.4018490189 3.74E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.78143100 -20.4055853065 -3.74E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.78143100 -20.4018490189 3.74E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.78143100 -20.4055853065 -3.74E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.78143100 -20.4018490189 3.74E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.78143100 -20.4055853065 -3.74E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0329614884 -0.0329614884
- Core density on regular grids: 7.7350706383 -0.2649293617
- Total charge density on r-space grids: -0.2978908501
- Total charge density g-space grids: -0.2978908501
-
- Overlap energy of the core charge distribution: 0.00000000000810
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.95497985539775
- Hartree energy: 14.48340753887663
- Exchange-correlation energy: -4.01108215489387
-
- Total energy: -20.40558530652622
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.135021840965390
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -11.80164969 11.33607289 9.20630652
- 2 2 H -1.01542303 -1.09967955 1.03619412
- 3 2 H -1.35537248 0.53396075 0.78260155
- SUM OF ATOMIC FORCES -14.17244519 10.77035408 11.02510219 20.93828093
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 103
- TIME [fs] = 10.300000
- CONSERVED QUANTITY [hartree] = -0.135620176510E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.30
- ENERGY DRIFT PER ATOM [K] = 0.119488313222E+05 0.452643259553E+04
- POTENTIAL ENERGY[hartree] = -0.201350218410E+02 -0.185521996397E+02
- KINETIC ENERGY [hartree] = 0.769741956053E+00 0.180452429279E+01
- TEMPERATURE [K] = 81021.665 189941.008
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.90009163 -19.8177630612 -1.98E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.75201664 -19.9093691510 -9.16E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.62333466 -19.9539249294 -4.46E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.73398474 -19.9843876787 -3.05E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.66735136 -19.9987334139 -1.43E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.71412369 -20.0101380956 -1.14E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.69424655 -20.0134521586 -3.31E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.70937705 -20.0183999100 -4.95E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.70431581 -20.0179759528 4.24E-04
- 10 P_Mix/Diag. 0.40E+00 0.0 0.70873943 -20.0208652310 -2.89E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.70770014 -20.0192659581 1.60E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.70885154 -20.0215426458 -2.28E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.70874817 -20.0196002730 1.94E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.70899428 -20.0217087717 -2.11E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.70904582 -20.0196746632 2.03E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.70907487 -20.0217418920 -2.07E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.70912103 -20.0196862290 2.06E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.70911168 -20.0217452074 -2.06E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.70913640 -20.0196856475 2.06E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.70912680 -20.0217437863 -2.06E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.70913792 -20.0196840482 2.06E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.70913262 -20.0217425321 -2.06E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.70913717 -20.0196830951 2.06E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.70913475 -20.0217418873 -2.06E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.70913650 -20.0196826601 2.06E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.70913551 -20.0217416112 -2.06E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.70913615 -20.0196824851 2.06E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.70913577 -20.0217415044 -2.06E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.70913599 -20.0196824201 2.06E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.70913585 -20.0217414658 -2.06E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.70913593 -20.0196823974 2.06E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.70913588 -20.0217414526 -2.06E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.70913591 -20.0196823898 2.06E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.70913589 -20.0217414483 -2.06E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.70913590 -20.0196823874 2.06E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.70913589 -20.0217414469 -2.06E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.70913590 -20.0196823866 2.06E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.70913589 -20.0217414465 -2.06E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.70913590 -20.0196823864 2.06E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.70913589 -20.0217414464 -2.06E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.70913589 -20.0196823863 2.06E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.70913589 -20.0217414463 -2.06E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.70913589 -20.0196823863 2.06E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.70913589 -20.0217414463 -2.06E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.70913589 -20.0196823863 2.06E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.70913589 -20.0217414463 -2.06E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.70913589 -20.0196823863 2.06E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.70913589 -20.0217414463 -2.06E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.70913589 -20.0196823863 2.06E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.70913589 -20.0217414463 -2.06E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0327191294 -0.0327191294
- Core density on regular grids: 7.7660755592 -0.2339244408
- Total charge density on r-space grids: -0.2666435703
- Total charge density g-space grids: -0.2666435703
-
- Overlap energy of the core charge distribution: 0.00000000002577
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.93665916740012
- Hartree energy: 14.88537577499677
- Exchange-correlation energy: -4.01088584281906
-
- Total energy: -20.02174144631123
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.809689375056184
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -12.88711647 13.89815641 8.93290733
- 2 2 H -0.09992357 -1.45108752 1.26417625
- 3 2 H -1.52608768 0.86260909 0.85279000
- SUM OF ATOMIC FORCES -14.51312772 13.30967799 11.04987357 22.58048074
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 104
- TIME [fs] = 10.400000
- CONSERVED QUANTITY [hartree] = -0.136220134303E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.31
- ENERGY DRIFT PER ATOM [K] = 0.563378262649E+04 0.453708019198E+04
- POTENTIAL ENERGY[hartree] = -0.198096893751E+02 -0.185642908872E+02
- KINETIC ENERGY [hartree] = 0.364475316415E+00 0.179067766802E+01
- TEMPERATURE [K] = 38364.022 188483.537
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.84920386 -19.7104919887 -1.97E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.70646053 -19.7793297450 -6.88E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.64364125 -19.8151923562 -3.59E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.69888618 -19.8414447192 -2.63E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.65222368 -19.8542435825 -1.28E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.68335651 -19.8648035700 -1.06E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.66642220 -19.8682582597 -3.45E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.67855801 -19.8730304737 -4.77E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.67318006 -19.8730304843 -1.06E-08
- 10 P_Mix/Diag. 0.40E+00 0.0 0.67743669 -19.8757730276 -2.74E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.67589147 -19.8745738914 1.20E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.67727149 -19.8766398187 -2.07E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.67688625 -19.8750462400 1.59E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.67729794 -19.8768979957 -1.85E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.67722706 -19.8751814852 1.72E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.67733694 -19.8769692847 -1.79E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.67733656 -19.8752167611 1.75E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.67736063 -19.8769868305 -1.77E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.67736933 -19.8752245885 1.76E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.67737217 -19.8769902641 -1.77E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.67737826 -19.8752257224 1.76E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.67737720 -19.8769905241 -1.76E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.67738034 -19.8752255751 1.76E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.67737925 -19.8769903024 -1.76E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.67738067 -19.8752253474 1.76E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.67738005 -19.8769901257 -1.76E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.67738064 -19.8752252135 1.76E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.67738035 -19.8769900341 -1.76E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.67738058 -19.8752251509 1.76E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.67738045 -19.8769899937 -1.76E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.67738054 -19.8752251247 1.76E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.67738049 -19.8769899774 -1.76E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.67738052 -19.8752251146 1.76E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.67738050 -19.8769899712 -1.76E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.67738052 -19.8752251109 1.76E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.67738051 -19.8769899690 -1.76E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.67738051 -19.8752251095 1.76E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.67738051 -19.8769899683 -1.76E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.67738051 -19.8752251091 1.76E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.67738051 -19.8769899680 -1.76E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.67738051 -19.8752251089 1.76E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.67738051 -19.8769899679 -1.76E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.67738051 -19.8752251089 1.76E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.67738051 -19.8769899679 -1.76E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.67738051 -19.8752251089 1.76E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.67738051 -19.8769899679 -1.76E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.67738051 -19.8752251089 1.76E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.67738051 -19.8769899679 -1.76E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.67738051 -19.8752251089 1.76E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.67738051 -19.8769899679 -1.76E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0337991874 -0.0337991874
- Core density on regular grids: 7.7821003657 -0.2178996343
- Total charge density on r-space grids: -0.2516988217
- Total charge density g-space grids: -0.2516988217
-
- Overlap energy of the core charge distribution: 0.00000000004798
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.93753404417738
- Hartree energy: 15.03053499944284
- Exchange-correlation energy: -4.01216846562759
-
- Total energy: -19.87698996787423
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.693361512780193
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -13.15634587 14.64682134 7.02490774
- 2 2 H 0.96484333 -1.61502092 1.33080192
- 3 2 H -1.54916502 0.97528571 0.69997492
- SUM OF ATOMIC FORCES -13.74066757 14.00708613 9.05568458 21.61041023
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 105
- TIME [fs] = 10.500000
- CONSERVED QUANTITY [hartree] = -0.136579424231E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.31
- ENERGY DRIFT PER ATOM [K] = 0.185196094975E+04 0.451150762777E+04
- POTENTIAL ENERGY[hartree] = -0.196933615128E+02 -0.185750439407E+02
- KINETIC ENERGY [hartree] = 0.202355358437E+00 0.177555078888E+01
- TEMPERATURE [K] = 21299.564 186891.308
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.88189627 -19.8261107100 -1.98E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.71239513 -19.9002971262 -7.42E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.65429090 -19.9378855870 -3.76E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.70737703 -19.9655306056 -2.76E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.66968544 -19.9780314099 -1.25E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.69986485 -19.9891061641 -1.11E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.68735313 -19.9917599676 -2.65E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.69885782 -19.9969532526 -5.19E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.69545843 -19.9961156273 8.38E-04
- 10 P_Mix/Diag. 0.40E+00 0.0 0.69926256 -19.9993632780 -3.25E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.69856510 -19.9973869063 1.98E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.69967212 -20.0000384398 -2.65E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.69963429 -19.9977197110 2.32E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.69990463 -20.0002043823 -2.48E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.69996967 -19.9977922533 2.41E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.70001412 -20.0002358968 -2.44E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.70006452 -19.9978017726 2.43E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.70006074 -20.0002376034 -2.44E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.70008756 -19.9977997342 2.44E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.70007932 -20.0002351267 -2.44E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.70009158 -19.9977973111 2.44E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.70008637 -20.0002333072 -2.44E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.70009150 -19.9977959532 2.44E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.70008894 -20.0002323951 -2.44E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.70009096 -19.9977953377 2.44E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.70008985 -20.0002320034 -2.44E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.70009061 -19.9977950879 2.44E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.70009016 -20.0002318499 -2.44E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.70009043 -19.9977949938 2.44E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.70009026 -20.0002317935 -2.44E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.70009036 -19.9977949603 2.44E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.70009029 -20.0002317738 -2.44E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.70009033 -19.9977949489 2.44E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -20.0002317673 -2.44E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.70009032 -19.9977949452 2.44E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -20.0002317652 -2.44E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -19.9977949441 2.44E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -20.0002317645 -2.44E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -19.9977949437 2.44E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -20.0002317643 -2.44E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -19.9977949436 2.44E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -20.0002317643 -2.44E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -19.9977949436 2.44E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -20.0002317643 -2.44E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -19.9977949436 2.44E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -20.0002317643 -2.44E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -19.9977949436 2.44E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -20.0002317643 -2.44E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -19.9977949436 2.44E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.70009031 -20.0002317643 -2.44E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0347807006 -0.0347807006
- Core density on regular grids: 7.7744463845 -0.2255536155
- Total charge density on r-space grids: -0.2603343160
- Total charge density g-space grids: -0.2603343160
-
- Overlap energy of the core charge distribution: 0.00000000004947
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.94701581327197
- Hartree energy: 14.90033896201434
- Exchange-correlation energy: -4.01469599368677
-
- Total energy: -20.00023176426582
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.811521741865540
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -12.75148135 14.49690340 3.60477452
- 2 2 H 1.54583111 -1.62495519 1.14667585
- 3 2 H -1.49541776 0.85308383 0.34166852
- SUM OF ATOMIC FORCES -12.70106799 13.72503204 5.09311889 19.38126654
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 106
- TIME [fs] = 10.600000
- CONSERVED QUANTITY [hartree] = -0.136621425471E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.47 0.31
- ENERGY DRIFT PER ATOM [K] = 0.140986338471E+04 0.448224683302E+04
- POTENTIAL ENERGY[hartree] = -0.198115217419E+02 -0.185867088257E+02
- KINETIC ENERGY [hartree] = 0.307544568552E+00 0.176170167359E+01
- TEMPERATURE [K] = 32371.593 185433.575
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.01327017 -20.1199391457 -2.01E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.68526794 -20.2222412518 -1.02E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.64917528 -20.2703489873 -4.81E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.72398740 -20.3035637397 -3.32E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.70226560 -20.3167179430 -1.32E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.74078421 -20.3291533758 -1.24E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.73661912 -20.3299474262 -7.94E-04
- 8 P_Mix/Diag. 0.40E+00 0.0 0.74922128 -20.3359505228 -6.00E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.74989134 -20.3329754626 2.98E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.75290959 -20.3373088216 -4.33E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.75401714 -20.3333910242 3.92E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.75438267 -20.3374021303 -4.01E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.75507096 -20.3333167024 4.09E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.75493530 -20.3373106806 -3.99E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.75526729 -20.3332241681 4.09E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.75513229 -20.3372427334 -4.02E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.75527289 -20.3331738643 4.07E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.75519954 -20.3372097786 -4.04E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.75525432 -20.3331521278 4.06E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.75522169 -20.3371963132 -4.04E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.75524179 -20.3331438201 4.05E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.75522877 -20.3371913513 -4.05E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.75523582 -20.3331409013 4.05E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.75523099 -20.3371896562 -4.05E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.75523338 -20.3331399420 4.05E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.75523168 -20.3371891122 -4.05E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.75523247 -20.3331396444 4.05E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.75523190 -20.3371889471 -4.05E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.75523215 -20.3331395569 4.05E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.75523197 -20.3371888994 -4.05E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.75523205 -20.3331395323 4.05E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.75523199 -20.3371888863 -4.05E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.75523202 -20.3331395257 4.05E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.75523200 -20.3371888828 -4.05E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.75523201 -20.3331395240 4.05E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.75523200 -20.3371888819 -4.05E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.75523201 -20.3331395235 4.05E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.75523200 -20.3371888816 -4.05E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.75523200 -20.3331395233 4.05E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.75523200 -20.3371888815 -4.05E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.75523200 -20.3331395233 4.05E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.75523200 -20.3371888815 -4.05E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.75523200 -20.3331395233 4.05E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.75523200 -20.3371888815 -4.05E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.75523200 -20.3331395233 4.05E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.75523200 -20.3371888815 -4.05E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.75523200 -20.3331395233 4.05E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.75523200 -20.3371888815 -4.05E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.75523200 -20.3331395233 4.05E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.75523200 -20.3371888815 -4.05E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0348186288 -0.0348186288
- Core density on regular grids: 7.7431843824 -0.2568156176
- Total charge density on r-space grids: -0.2916342464
- Total charge density g-space grids: -0.2916342464
-
- Overlap energy of the core charge distribution: 0.00000000002825
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.94816784623038
- Hartree energy: 14.56340174734948
- Exchange-correlation energy: -4.01586792918977
-
- Total energy: -20.33718888149650
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.112424548174815
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -11.50356911 13.75764741 -0.45515942
- 2 2 H 1.62006321 -1.33260032 0.60542449
- 3 2 H -1.31418737 0.55420992 -0.07583739
- SUM OF ATOMIC FORCES -11.19769327 12.97925701 0.07442767 17.14219900
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 107
- TIME [fs] = 10.700000
- CONSERVED QUANTITY [hartree] = -0.136349047099E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.43 0.31
- ENERGY DRIFT PER ATOM [K] = 0.427686953582E+04 0.448032741903E+04
- POTENTIAL ENERGY[hartree] = -0.201124245482E+02 -0.186009678511E+02
- KINETIC ENERGY [hartree] = 0.619904531212E+00 0.175103067226E+01
- TEMPERATURE [K] = 65250.045 184310.365
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.10208149 -20.4753619023 -2.05E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.70240076 -20.6225933748 -1.47E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.59511041 -20.6865922116 -6.40E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.69733481 -20.7276770944 -4.11E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.70051358 -20.7416738404 -1.40E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.74799167 -20.7557431221 -1.41E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.75628939 -20.7532662897 2.48E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.76797844 -20.7604144516 -7.15E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.77408376 -20.7538797269 6.53E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.77495282 -20.7600324955 -6.15E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.77804685 -20.7529840867 7.05E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.77721616 -20.7593037835 -6.32E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.77849440 -20.7523874830 6.92E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.77789204 -20.7589091168 -6.52E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.77835851 -20.7521233556 6.79E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.77807877 -20.7587474998 -6.62E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.77823539 -20.7520255187 6.72E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.77812701 -20.7586903119 -6.66E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.77817662 -20.7519931384 6.70E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.77813891 -20.7586719944 -6.68E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.77815405 -20.7519832860 6.69E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.77814186 -20.7586665618 -6.68E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.77814640 -20.7519804824 6.69E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.77814266 -20.7586650462 -6.68E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.77814404 -20.7519797239 6.69E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.77814293 -20.7586646409 -6.68E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.77814336 -20.7519795238 6.69E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.77814303 -20.7586645337 -6.69E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.77814317 -20.7519794698 6.69E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.77814307 -20.7586645041 -6.69E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.77814313 -20.7519794540 6.69E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.77814309 -20.7586644950 -6.69E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7519794487 6.69E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.77814310 -20.7586644918 -6.69E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7519794467 6.69E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.77814310 -20.7586644905 -6.69E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7519794459 6.69E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7586644900 -6.69E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7519794455 6.69E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7586644898 -6.69E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7519794454 6.69E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7586644897 -6.69E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7519794453 6.69E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7586644897 -6.69E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7519794453 6.69E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7586644896 -6.69E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7519794453 6.69E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7586644896 -6.69E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7519794453 6.69E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.77814311 -20.7586644896 -6.69E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0346995076 -0.0346995076
- Core density on regular grids: 7.7053494288 -0.2946505712
- Total charge density on r-space grids: -0.3293500787
- Total charge density g-space grids: -0.3293500787
-
- Overlap energy of the core charge distribution: 0.00000000000972
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.95437306590714
- Hartree energy: 14.13558368909754
- Exchange-correlation energy: -4.01573069873644
-
- Total energy: -20.75866448963687
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.468117221026958
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -8.94933758 12.06865775 -3.90076667
- 2 2 H 1.49012696 -0.63980348 -0.09971028
- 3 2 H -0.87245281 0.17869109 -0.39436271
- SUM OF ATOMIC FORCES -8.33166342 11.60754535 -4.39483966 14.94879059
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 108
- TIME [fs] = 10.800000
- CONSERVED QUANTITY [hartree] = -0.135700089673E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.31
- ENERGY DRIFT PER ATOM [K] = 0.111076796279E+05 0.454169179134E+04
- POTENTIAL ENERGY[hartree] = -0.204681172210E+02 -0.186182562712E+02
- KINETIC ENERGY [hartree] = 0.101286814762E+01 0.174419583407E+01
- TEMPERATURE [K] = 106612.694 183590.942
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.08569510 -20.7036463821 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.75903392 -20.9295339786 -2.26E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.41751956 -21.0192281106 -8.97E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.58994476 -21.0710416011 -5.18E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.62224394 -21.0865489466 -1.55E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.66807260 -21.1010657029 -1.45E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.70613765 -21.0922827025 8.78E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.71319173 -21.0999961389 -7.71E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.72797348 -21.0874428890 1.26E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.72655721 -21.0960359076 -8.59E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.73057990 -21.0842142735 1.18E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.72926998 -21.0939681913 -9.75E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.73014456 -21.0828960845 1.11E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.72958339 -21.0931919354 -1.03E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.72974048 -21.0824540817 1.07E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.72955855 -21.0929424940 -1.05E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.72957775 -21.0823208925 1.06E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.72952706 -21.0928689317 -1.05E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.72952767 -21.0822828391 1.06E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.72951502 -21.0928480013 -1.06E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.72951475 -21.0822720134 1.06E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.72951177 -21.0928419697 -1.06E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.72951188 -21.0822687967 1.06E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.72951116 -21.0928401307 -1.06E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.72951133 -21.0822677664 1.06E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.72951113 -21.0928395249 -1.06E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.72951123 -21.0822674107 1.06E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.72951116 -21.0928393115 -1.06E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.72951121 -21.0822672816 1.06E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.72951119 -21.0928392334 -1.06E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.72951121 -21.0822672337 1.06E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0928392044 -1.06E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.72951121 -21.0822672159 1.06E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0928391936 -1.06E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.72951121 -21.0822672094 1.06E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0928391896 -1.06E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0822672069 1.06E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0928391882 -1.06E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0822672061 1.06E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0928391877 -1.06E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0822672057 1.06E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0928391875 -1.06E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0822672056 1.06E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0928391874 -1.06E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0822672056 1.06E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0928391874 -1.06E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0822672056 1.06E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0928391874 -1.06E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0822672056 1.06E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.72951120 -21.0928391874 -1.06E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0357249416 -0.0357249416
- Core density on regular grids: 7.6849968570 -0.3150031430
- Total charge density on r-space grids: -0.3507280846
- Total charge density g-space grids: -0.3507280846
-
- Overlap energy of the core charge distribution: 0.00000000000240
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.00313365063436
- Hartree energy: 13.75306056902081
- Exchange-correlation energy: -4.01614286109457
-
- Total energy: -21.09283918735183
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.711283758763017
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -4.44895387 8.82892289 -5.94715172
- 2 2 H 1.29362170 0.26839610 -0.67804801
- 3 2 H -0.12480006 -0.18035309 -0.58378051
- SUM OF ATOMIC FORCES -3.28013224 8.91696590 -7.20898023 11.92648080
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 109
- TIME [fs] = 10.900000
- CONSERVED QUANTITY [hartree] = -0.134647598487E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.31
- ENERGY DRIFT PER ATOM [K] = 0.221860140869E+05 0.470356630781E+04
- POTENTIAL ENERGY[hartree] = -0.207112837588E+02 -0.186374583582E+02
- KINETIC ENERGY [hartree] = 0.132171513678E+01 0.174031986437E+01
- TEMPERATURE [K] = 139121.377 183182.964
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.45494150 -20.6712216913 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.94699975 -20.9938520225 -3.23E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.36699924 -21.1118154824 -1.18E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.59896444 -21.1764481442 -6.46E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.55937345 -21.2012375153 -2.48E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.66966489 -21.2154348283 -1.42E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.71316705 -21.2041237083 1.13E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.74085626 -21.2081848615 -4.06E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.76361487 -21.1910443260 1.71E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.76218195 -21.1979991506 -6.95E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.76976351 -21.1830971648 1.49E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.76685431 -21.1929498225 -9.85E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.76879928 -21.1799076843 1.30E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.76749712 -21.1910722644 -1.12E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.76791704 -21.1788350516 1.22E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.76749972 -21.1904634052 -1.16E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.76757440 -21.1785045510 1.20E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.76746105 -21.1902784612 -1.18E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.76747248 -21.1784060106 1.19E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.76744524 -21.1902231714 -1.18E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.76744714 -21.1783762543 1.18E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.76744100 -21.1902062105 -1.18E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.76744168 -21.1783668488 1.18E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.76744028 -21.1902007331 -1.18E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.76744065 -21.1783636993 1.18E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.76744028 -21.1901988640 -1.18E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.76744047 -21.1783625932 1.18E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.76744035 -21.1901982000 -1.18E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.76744044 -21.1783621936 1.18E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.76744039 -21.1901979590 -1.18E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.76744042 -21.1783620477 1.18E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1901978710 -1.18E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.76744042 -21.1783619944 1.18E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1901978389 -1.18E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.76744042 -21.1783619750 1.18E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1901978272 -1.18E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1783619679 1.18E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1901978230 -1.18E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1783619654 1.18E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1901978215 -1.18E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1783619644 1.18E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1901978209 -1.18E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1783619641 1.18E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1901978207 -1.18E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1783619640 1.18E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1901978206 -1.18E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1783619639 1.18E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1901978206 -1.18E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1783619639 1.18E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.76744041 -21.1901978206 -1.18E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0366630140 -0.0366630140
- Core density on regular grids: 7.6928549746 -0.3071450254
- Total charge density on r-space grids: -0.3438080394
- Total charge density g-space grids: -0.3438080394
-
- Overlap energy of the core charge distribution: 0.00000000000054
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.03632035911241
- Hartree energy: 13.61946527914159
- Exchange-correlation energy: -4.01309291292818
-
- Total energy: -21.19019782058847
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.755907185008375
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 1.60336726 3.89449041 -7.15488161
- 2 2 H 0.92178648 1.00497254 -1.06360595
- 3 2 H 0.67722700 -0.51396495 -0.72831711
- SUM OF ATOMIC FORCES 3.20238073 4.38549799 -8.94680467 10.46580856
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 110
- TIME [fs] = 11.000000
- CONSERVED QUANTITY [hartree] = -0.133919687965E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.43 0.31
- ENERGY DRIFT PER ATOM [K] = 0.298478703783E+05 0.493215089027E+04
- POTENTIAL ENERGY[hartree] = -0.207559071850E+02 -0.186567169839E+02
- KINETIC ENERGY [hartree] = 0.139278221788E+01 0.173716043122E+01
- TEMPERATURE [K] = 146601.771 182850.408
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.31634342 -20.5659336674 -2.06E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.72366387 -20.8333185158 -2.67E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.49534081 -20.9332435294 -9.99E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.72317868 -20.9892583861 -5.60E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.74178893 -21.0071738503 -1.79E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.80825534 -21.0207407791 -1.36E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.84944513 -21.0117907333 8.95E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.85281571 -21.0174965124 -5.71E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.87443853 -21.0044759330 1.30E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.86766792 -21.0115524741 -7.08E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.87607783 -20.9997096834 1.18E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.87189542 -21.0084619238 -8.75E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.87466352 -20.9977124976 1.07E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.87296590 -21.0072708563 -9.56E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.87378461 -20.9970191976 1.03E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.87321240 -21.0068753869 -9.86E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.87343890 -20.9968029405 1.01E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.87326599 -21.0067550995 -9.95E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.87332713 -20.9967395071 1.00E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.87327814 -21.0067201770 -9.98E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.87329514 -20.9967213094 1.00E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.87328156 -21.0067101115 -9.99E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.87328669 -20.9967159911 9.99E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.87328282 -21.0067071144 -9.99E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.87328455 -20.9967143495 9.99E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.87328336 -21.0067061644 -9.99E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.87328399 -20.9967138056 9.99E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.87328359 -21.0067058417 -9.99E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.87328383 -20.9967136139 9.99E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.87328369 -21.0067057263 -9.99E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.87328378 -20.9967135439 9.99E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.87328373 -21.0067056838 -9.99E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.87328376 -20.9967135180 9.99E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.87328374 -21.0067056681 -9.99E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -20.9967135084 9.99E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -21.0067056623 -9.99E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -20.9967135048 9.99E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -21.0067056602 -9.99E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -20.9967135035 9.99E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -21.0067056594 -9.99E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -20.9967135031 9.99E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -21.0067056591 -9.99E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -20.9967135029 9.99E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -21.0067056590 -9.99E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -20.9967135028 9.99E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -21.0067056590 -9.99E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -20.9967135028 9.99E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -21.0067056590 -9.99E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -20.9967135028 9.99E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.87328375 -21.0067056590 -9.99E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0359346255 -0.0359346255
- Core density on regular grids: 7.7187173202 -0.2812826798
- Total charge density on r-space grids: -0.3172173052
- Total charge density g-space grids: -0.3172173052
-
- Overlap energy of the core charge distribution: 0.00000000000014
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.04484306585352
- Hartree energy: 13.78934736526955
- Exchange-correlation energy: -4.00800554417634
-
- Total energy: -21.00670565896796
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.566484741949985
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 6.70135168 -2.19183403 -8.01747151
- 2 2 H 0.18054878 1.39927710 -1.26187400
- 3 2 H 1.20364904 -0.79694350 -0.81730709
- SUM OF ATOMIC FORCES 8.08554950 -1.58950043 -10.09665261 13.03246010
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 111
- TIME [fs] = 11.100000
- CONSERVED QUANTITY [hartree] = -0.133636901125E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.31
- ENERGY DRIFT PER ATOM [K] = 0.328244342103E+05 0.518343272198E+04
- POTENTIAL ENERGY[hartree] = -0.205664847419E+02 -0.186739220989E+02
- KINETIC ENERGY [hartree] = 0.118721474103E+01 0.173220596555E+01
- TEMPERATURE [K] = 124964.106 182328.910
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.56500771 -20.1958776358 -2.02E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.81779540 -20.4733585069 -2.77E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.53078605 -20.5765666309 -1.03E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.75237286 -20.6338277601 -5.73E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.76663870 -20.6551073915 -2.13E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.84975659 -20.6684566619 -1.33E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.88280264 -20.6627717525 5.68E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.89062300 -20.6666672903 -3.90E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.91295496 -20.6562214456 1.04E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.90574549 -20.6608083007 -4.59E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.91613445 -20.6512620826 9.55E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.91089702 -20.6574440895 -6.18E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.91486905 -20.6489877671 8.46E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.91252026 -20.6560407627 -7.05E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.91386647 -20.6481324303 7.91E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.91299948 -20.6555386914 -7.41E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.91342089 -20.6478447707 7.69E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.91313477 -20.6553749043 -7.53E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.91326028 -20.6477545941 7.62E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.91317237 -20.6553244772 -7.57E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.91320898 -20.6477274615 7.60E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.91318307 -20.6553094108 -7.58E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.91319387 -20.6477194046 7.59E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.91318633 -20.6553049174 -7.59E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.91318966 -20.6477169734 7.59E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.91318741 -20.6553035409 -7.59E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.91318851 -20.6477162082 7.59E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.91318780 -20.6553030980 -7.59E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.91318819 -20.6477159533 7.59E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.91318795 -20.6553029471 -7.59E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.91318809 -20.6477158637 7.59E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.91318801 -20.6553028932 -7.59E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.91318806 -20.6477158311 7.59E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.91318803 -20.6553028734 -7.59E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.91318805 -20.6477158189 7.59E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.91318804 -20.6553028660 -7.59E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.91318804 -20.6477158143 7.59E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.91318804 -20.6553028632 -7.59E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.91318804 -20.6477158126 7.59E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.91318804 -20.6553028622 -7.59E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.91318804 -20.6477158120 7.59E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.91318804 -20.6553028618 -7.59E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.91318804 -20.6477158118 7.59E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.91318804 -20.6553028617 -7.59E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.91318804 -20.6477158117 7.59E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.91318804 -20.6553028616 -7.59E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.91318804 -20.6477158117 7.59E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.91318804 -20.6553028616 -7.59E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.91318804 -20.6477158117 7.59E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.91318804 -20.6553028616 -7.59E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0342456438 -0.0342456438
- Core density on regular grids: 7.7451589922 -0.2548410078
- Total charge density on r-space grids: -0.2890866516
- Total charge density g-space grids: -0.2890866516
-
- Overlap energy of the core charge distribution: 0.00000000000005
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.04809510046149
- Hartree energy: 14.13177432529776
- Exchange-correlation energy: -4.00228174143517
-
- Total energy: -20.65530286159071
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.236457833985884
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 9.99416932 -7.85561721 -8.16816336
- 2 2 H -0.70348824 1.55604673 -1.29808638
- 3 2 H 1.38666573 -0.91711918 -0.72285683
- SUM OF ATOMIC FORCES 10.67734681 -7.21668966 -10.18910656 16.42876250
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 112
- TIME [fs] = 11.200000
- CONSERVED QUANTITY [hartree] = -0.133643135164E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.41 0.32
- ENERGY DRIFT PER ATOM [K] = 0.327588158257E+05 0.542964149969E+04
- POTENTIAL ENERGY[hartree] = -0.202364578340E+02 -0.186878733108E+02
- KINETIC ENERGY [hartree] = 0.821809675652E+00 0.172407742724E+01
- TEMPERATURE [K] = 86502.220 181473.314
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.35079371 -19.9566018499 -2.00E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74163742 -20.1732046503 -2.17E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.58308387 -20.2584273028 -8.52E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.80714318 -20.3078417803 -4.94E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.76868739 -20.3272432483 -1.94E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.84129016 -20.3407886670 -1.35E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.84953773 -20.3393172804 1.47E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.86170523 -20.3439964443 -4.68E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.87280304 -20.3379734689 6.02E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.87092160 -20.3418218752 -3.85E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.87712883 -20.3356593977 6.16E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.87449088 -20.3400740708 -4.41E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.87718063 -20.3343643115 5.71E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.87574380 -20.3392242140 -4.86E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.87676152 -20.3338098322 5.41E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.87615291 -20.3388834365 -5.07E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.87650544 -20.3336027231 5.28E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.87627932 -20.3387611752 -5.16E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.87639402 -20.3335318802 5.23E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.87631686 -20.3387205098 -5.19E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.87635256 -20.3335091196 5.21E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.87632778 -20.3387077028 -5.20E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.87633860 -20.3335021261 5.21E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.87633096 -20.3387038175 -5.20E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.87633422 -20.3335000348 5.20E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.87633193 -20.3387026610 -5.20E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.87633293 -20.3334994134 5.20E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.87633224 -20.3387023155 -5.20E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.87633256 -20.3334992252 5.20E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.87633235 -20.3387022091 -5.20E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.87633246 -20.3334991657 5.20E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.87633239 -20.3387021746 -5.20E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.87633243 -20.3334991456 5.20E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.87633240 -20.3387021627 -5.20E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.87633242 -20.3334991385 5.20E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.87633241 -20.3387021583 -5.20E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.87633241 -20.3334991358 5.20E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.87633241 -20.3387021567 -5.20E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.87633241 -20.3334991347 5.20E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.87633241 -20.3387021561 -5.20E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.87633241 -20.3334991344 5.20E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.87633241 -20.3387021558 -5.20E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.87633241 -20.3334991342 5.20E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.87633241 -20.3387021557 -5.20E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.87633241 -20.3334991341 5.20E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.87633241 -20.3387021557 -5.20E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.87633241 -20.3334991341 5.20E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.87633241 -20.3387021557 -5.20E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.87633241 -20.3334991341 5.20E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.87633241 -20.3387021557 -5.20E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0331386569 -0.0331386569
- Core density on regular grids: 7.7577130988 -0.2422869012
- Total charge density on r-space grids: -0.2754255580
- Total charge density g-space grids: -0.2754255580
-
- Overlap energy of the core charge distribution: 0.00000000000003
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.02385126404536
- Hartree energy: 14.46419245110888
- Exchange-correlation energy: -3.99385532491491
-
- Total energy: -20.33870215567547
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.970320962377635
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 11.82819204 -11.49895735 -7.21909763
- 2 2 H -1.25696478 1.54652759 -1.07801213
- 3 2 H 1.39342727 -0.82870403 -0.41153977
- SUM OF ATOMIC FORCES 11.96465453 -10.78113379 -8.70864953 18.30918842
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 113
- TIME [fs] = 11.300000
- CONSERVED QUANTITY [hartree] = -0.134107977262E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.32
- ENERGY DRIFT PER ATOM [K] = 0.278659708322E+05 0.562819308670E+04
- POTENTIAL ENERGY[hartree] = -0.199703209624E+02 -0.186992224050E+02
- KINETIC ENERGY [hartree] = 0.486591463534E+00 0.171312622402E+01
- TEMPERATURE [K] = 51217.749 180320.610
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.22230729 -19.8924509236 -1.99E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.78829920 -20.0460497562 -1.54E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.65825309 -20.1125118025 -6.65E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.80497849 -20.1547869887 -4.23E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.75562092 -20.1729500932 -1.82E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.81081575 -20.1870642667 -1.41E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.80371123 -20.1888723130 -1.81E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.81826093 -20.1945786289 -5.71E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.82046807 -20.1917207556 2.86E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.82273496 -20.1954739236 -3.75E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.82514259 -20.1916358003 3.84E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.82479801 -20.1951510973 -3.52E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.82613215 -20.1912437186 3.91E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.82562717 -20.1948367948 -3.59E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.82622281 -20.1909999715 3.84E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.82593164 -20.1946707535 -3.67E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.82616792 -20.1908873668 3.78E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.82603607 -20.1945993020 -3.71E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.82612259 -20.1908422773 3.76E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.82606994 -20.1945719125 -3.73E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.82609974 -20.1908258218 3.75E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.82608040 -20.1945622313 -3.74E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.82609018 -20.1908202246 3.74E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.82608351 -20.1945590231 -3.74E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.82608659 -20.1908184294 3.74E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.82608440 -20.1945580173 -3.74E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.82608534 -20.1908178827 3.74E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.82608465 -20.1945577170 -3.74E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.82608493 -20.1908177236 3.74E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.82608472 -20.1945576311 -3.74E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.82608481 -20.1908176790 3.74E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.82608475 -20.1945576073 -3.74E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.82608477 -20.1908176668 3.74E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.82608475 -20.1945576008 -3.74E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1908176634 3.74E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1945575990 -3.74E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1908176624 3.74E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1945575984 -3.74E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1908176621 3.74E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1945575982 -3.74E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1908176620 3.74E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1945575981 -3.74E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1908176619 3.74E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1945575981 -3.74E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1908176619 3.74E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1945575981 -3.74E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1908176619 3.74E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1945575981 -3.74E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1908176619 3.74E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.82608476 -20.1945575981 -3.74E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0332888264 -0.0332888264
- Core density on regular grids: 7.7518023778 -0.2481976222
- Total charge density on r-space grids: -0.2814864486
- Total charge density g-space grids: -0.2814864486
-
- Overlap energy of the core charge distribution: 0.00000000000004
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.98355819169458
- Hartree energy: 14.64016530617636
- Exchange-correlation energy: -3.98539055003792
-
- Total energy: -20.19455759808178
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.883219638728107
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 12.56034755 -13.16864741 -4.84328708
- 2 2 H -1.39907852 1.30243530 -0.51483972
- 3 2 H 1.36014985 -0.54886324 0.01682970
- SUM OF ATOMIC FORCES 12.52141887 -12.41507535 -5.34129709 18.42415483
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 114
- TIME [fs] = 11.400000
- CONSERVED QUANTITY [hartree] = -0.134832649402E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.32
- ENERGY DRIFT PER ATOM [K] = 0.202382011658E+05 0.575635105231E+04
- POTENTIAL ENERGY[hartree] = -0.198832196387E+02 -0.187096083457E+02
- KINETIC ENERGY [hartree] = 0.313306779490E+00 0.170084710609E+01
- TEMPERATURE [K] = 32978.113 179028.132
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.16770211 -19.9698188521 -2.00E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.77924826 -20.0897801098 -1.20E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.70381831 -20.1454819610 -5.57E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.79372598 -20.1837757331 -3.83E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.75150463 -20.2006706473 -1.69E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.79445569 -20.2148505064 -1.42E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.78423051 -20.2174878706 -2.64E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.79822478 -20.2237162974 -6.23E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.79759470 -20.2217489424 1.97E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.80108006 -20.2257133868 -3.96E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.80206883 -20.2224919907 3.22E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.80256952 -20.2259448107 -3.45E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.80333997 -20.2224638385 3.48E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.80322610 -20.2258551252 -3.39E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.80362958 -20.2223553097 3.50E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.80348746 -20.2257677338 -3.41E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.80366665 -20.2222867353 3.48E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.80358412 -20.2257205177 -3.43E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.80365623 -20.2222542150 3.47E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.80361781 -20.2256996108 -3.45E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.80364485 -20.2222407902 3.46E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.80362895 -20.2256913392 -3.45E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.80363855 -20.2222357289 3.46E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.80363247 -20.2256883180 -3.45E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.80363571 -20.2222339502 3.45E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.80363352 -20.2256872843 -3.45E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.80363457 -20.2222333621 3.45E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.80363383 -20.2256869510 -3.45E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.80363416 -20.2222331786 3.45E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.80363391 -20.2256868495 -3.45E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.80363401 -20.2222331246 3.45E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.80363393 -20.2256868205 -3.45E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.80363396 -20.2222331097 3.45E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2256868127 -3.45E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.80363395 -20.2222331059 3.45E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2256868108 -3.45E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2222331050 3.45E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2256868103 -3.45E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2222331048 3.45E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2256868103 -3.45E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2222331048 3.45E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2256868102 -3.45E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2222331048 3.45E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2256868102 -3.45E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2222331048 3.45E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2256868102 -3.45E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2222331048 3.45E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2256868102 -3.45E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2222331048 3.45E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.80363394 -20.2256868102 -3.45E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0336879492 -0.0336879492
- Core density on regular grids: 7.7352748355 -0.2647251645
- Total charge density on r-space grids: -0.2984131137
- Total charge density g-space grids: -0.2984131137
-
- Overlap energy of the core charge distribution: 0.00000000000007
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.95418294800119
- Hartree energy: 14.63532282096202
- Exchange-correlation energy: -3.98230203326976
-
- Total energy: -20.22568681022132
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -19.948286012642804
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 12.56390021 -13.64889411 -1.26533358
- 2 2 H -1.34604455 0.73566427 0.19318815
- 3 2 H 1.27915491 -0.14512421 0.39857368
- SUM OF ATOMIC FORCES 12.49701057 -13.05835405 -0.67357176 18.08727681
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 115
- TIME [fs] = 11.500000
- CONSERVED QUANTITY [hartree] = -0.135374532481E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.32
- ENERGY DRIFT PER ATOM [K] = 0.145344365481E+05 0.583268223053E+04
- POTENTIAL ENERGY[hartree] = -0.199482860126E+02 -0.187203794558E+02
- KINETIC ENERGY [hartree] = 0.313540287789E+00 0.168878356854E+01
- TEMPERATURE [K] = 33002.691 177758.346
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.19085227 -20.1195390697 -2.01E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.77387214 -20.2449742707 -1.25E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.70939467 -20.3024657722 -5.75E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.80181962 -20.3419861580 -3.95E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.76645269 -20.3583572469 -1.64E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.81112732 -20.3729590958 -1.46E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.80402445 -20.3745177796 -1.56E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.81829639 -20.3812108438 -6.69E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.81896243 -20.3781682478 3.04E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.82228453 -20.3827764173 -4.61E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.82375837 -20.3785789233 4.20E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.82409780 -20.3827967216 -4.22E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.82502906 -20.3784082624 4.39E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.82482892 -20.3826224814 -4.21E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.82527793 -20.3782479094 4.37E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.82509994 -20.3825061132 -4.26E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.82528895 -20.3781631568 4.34E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.82519393 -20.3824504627 -4.29E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.82526675 -20.3781264810 4.32E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.82522470 -20.3824276363 -4.30E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.82525095 -20.3781123425 4.32E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.82523425 -20.3824191570 -4.31E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.82524321 -20.3781073311 4.31E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.82523707 -20.3824162405 -4.31E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.82523999 -20.3781056758 4.31E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.82523786 -20.3824153032 -4.31E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.82523877 -20.3781051640 4.31E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.82523807 -20.3824150211 -4.31E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.82523835 -20.3781050160 4.31E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.82523813 -20.3824149419 -4.31E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.82523821 -20.3781049764 4.31E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.82523814 -20.3824149214 -4.31E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.82523817 -20.3781049666 4.31E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3824149166 -4.31E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3781049645 4.31E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3824149156 -4.31E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3781049641 4.31E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3824149154 -4.31E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3781049640 4.31E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3824149154 -4.31E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3781049640 4.31E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3824149154 -4.31E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3781049640 4.31E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3824149154 -4.31E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3781049640 4.31E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3824149154 -4.31E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3781049640 4.31E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3824149154 -4.31E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3781049640 4.31E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.82523815 -20.3824149154 -4.31E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0334246097 -0.0334246097
- Core density on regular grids: 7.7190869187 -0.2809130813
- Total charge density on r-space grids: -0.3143376910
- Total charge density g-space grids: -0.3143376910
-
- Overlap energy of the core charge distribution: 0.00000000000019
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.94827172402615
- Hartree energy: 14.48922855507505
- Exchange-correlation energy: -3.98702464857396
-
- Total energy: -20.38241491538740
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.103433651218104
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 11.89801790 -13.42324361 2.56009601
- 2 2 H -1.22039534 -0.09342100 0.75872191
- 3 2 H 1.01097316 0.25574353 0.63127434
- SUM OF ATOMIC FORCES 11.68859572 -13.26092108 3.95009226 18.11293810
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 116
- TIME [fs] = 11.600000
- CONSERVED QUANTITY [hartree] = -0.135505796492E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.32
- ENERGY DRIFT PER ATOM [K] = 0.131527749938E+05 0.589578647849E+04
- POTENTIAL ENERGY[hartree] = -0.201034336512E+02 -0.187323023368E+02
- KINETIC ENERGY [hartree] = 0.442844448342E+00 0.167804271405E+01
- TEMPERATURE [K] = 46613.017 176627.782
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.26563723 -20.3208432038 -2.03E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.73539200 -20.4790980806 -1.58E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.66753385 -20.5478137834 -6.87E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.78987311 -20.5921391626 -4.43E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.77111798 -20.6087821733 -1.66E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.82671185 -20.6239174929 -1.51E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.82881379 -20.6229501567 9.67E-04
- 8 P_Mix/Diag. 0.40E+00 0.0 0.84393179 -20.6300009691 -7.05E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.84894489 -20.6243428892 5.66E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.85098113 -20.6299401781 -5.60E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.85418408 -20.6235292467 6.41E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.85358159 -20.6291850378 -5.66E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.85509430 -20.6228575429 6.33E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.85446394 -20.6287167665 -5.86E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.85507607 -20.6225267152 6.19E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.85474244 -20.6285064966 -5.98E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.85496658 -20.6223929143 6.11E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.85482486 -20.6284257071 -6.03E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.85490116 -20.6223448358 6.08E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.85484790 -20.6283977051 -6.05E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.85487245 -20.6223290040 6.07E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.85485406 -20.6283887480 -6.06E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.85486162 -20.6223241560 6.06E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.85485567 -20.6283860736 -6.06E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.85485794 -20.6223227642 6.06E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.85485611 -20.6283853229 -6.06E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.85485678 -20.6223223869 6.06E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.85485624 -20.6283851232 -6.06E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.85485644 -20.6223222892 6.06E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.85485628 -20.6283850719 -6.06E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.85485635 -20.6223222643 6.06E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.85485630 -20.6283850587 -6.06E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.85485632 -20.6223222576 6.06E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6283850550 -6.06E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.85485632 -20.6223222556 6.06E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6283850538 -6.06E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6223222548 6.06E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6283850534 -6.06E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6223222545 6.06E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6283850532 -6.06E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6223222544 6.06E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6283850531 -6.06E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6223222543 6.06E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6283850530 -6.06E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6223222543 6.06E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6283850530 -6.06E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6223222543 6.06E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6283850530 -6.06E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6223222543 6.06E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.85485631 -20.6283850530 -6.06E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0330610391 -0.0330610391
- Core density on regular grids: 7.7095094773 -0.2904905227
- Total charge density on r-space grids: -0.3235515618
- Total charge density g-space grids: -0.3235515618
-
- Overlap energy of the core charge distribution: 0.00000000000060
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.95728455391497
- Hartree energy: 14.24408268367305
- Exchange-correlation energy: -3.99686174468769
-
- Total energy: -20.62838505301391
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.321089540234233
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 10.24656971 -12.37529079 5.48075375
- 2 2 H -0.92626507 -0.85587632 1.11123927
- 3 2 H 0.40906113 0.54787061 0.72849423
- SUM OF ATOMIC FORCES 9.72936577 -12.68329650 7.32048725 17.58169793
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 117
- TIME [fs] = 11.700000
- CONSERVED QUANTITY [hartree] = -0.135312177352E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.32
- ENERGY DRIFT PER ATOM [K] = 0.151907755132E+05 0.597523082922E+04
- POTENTIAL ENERGY[hartree] = -0.203210895402E+02 -0.187458817146E+02
- KINETIC ENERGY [hartree] = 0.661439916987E+00 0.166935380126E+01
- TEMPERATURE [K] = 69621.986 175713.203
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.20867315 -20.5542090927 -2.06E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.72974232 -20.7493937655 -1.95E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.56322306 -20.8297339305 -8.03E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.69789638 -20.8784986980 -4.88E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.71593829 -20.8945303562 -1.60E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.76779601 -20.9096689602 -1.51E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.78920147 -20.9049272662 4.74E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.79899552 -20.9124559732 -7.53E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.81008326 -20.9033679314 9.09E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.80924606 -20.9105191177 -7.15E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.81368431 -20.9013547331 9.16E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.81214144 -20.9091080957 -7.75E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.81366185 -20.9003518006 8.76E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.81285475 -20.9084849937 -8.13E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.81332533 -20.8999673459 8.52E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.81300792 -20.9082596270 -8.29E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.81314385 -20.8998392017 8.42E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.81303591 -20.9081871550 -8.35E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.81307372 -20.8998001982 8.39E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.81304021 -20.9081656049 -8.37E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.81305074 -20.8997890144 8.38E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.81304091 -20.9081595015 -8.37E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.81304400 -20.8997858992 8.37E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.81304118 -20.9081578003 -8.37E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.81304217 -20.8997850234 8.37E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.81304135 -20.9081573142 -8.37E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.81304170 -20.8997847638 8.37E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.81304145 -20.9081571659 -8.37E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.81304158 -20.8997846801 8.37E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.81304150 -20.9081571165 -8.37E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.81304155 -20.8997846507 8.37E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.81304152 -20.9081570987 -8.37E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.81304154 -20.8997846398 8.37E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.9081570920 -8.37E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.8997846356 8.37E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.9081570895 -8.37E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.8997846340 8.37E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.9081570885 -8.37E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.8997846334 8.37E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.9081570882 -8.37E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.8997846332 8.37E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.9081570880 -8.37E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.8997846331 8.37E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.9081570880 -8.37E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.8997846331 8.37E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.9081570880 -8.37E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.8997846331 8.37E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.9081570879 -8.37E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.8997846331 8.37E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.81304153 -20.9081570879 -8.37E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0339068221 -0.0339068221
- Core density on regular grids: 7.7087098377 -0.2912901623
- Total charge density on r-space grids: -0.3251969843
- Total charge density g-space grids: -0.3251969843
-
- Overlap energy of the core charge distribution: 0.00000000000172
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.98476374432753
- Hartree energy: 13.94847396293792
- Exchange-correlation energy: -4.00850424929633
-
- Total energy: -20.90815708794401
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.558261318276692
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 7.14795546 -9.93320692 6.83145850
- 2 2 H -0.29678965 -1.28918781 1.29492577
- 3 2 H -0.40471649 0.73336476 0.75384972
- SUM OF ATOMIC FORCES 6.44644932 -10.48902997 8.88023400 15.18008611
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 118
- TIME [fs] = 11.800000
- CONSERVED QUANTITY [hartree] = -0.134907831967E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.42 0.32
- ENERGY DRIFT PER ATOM [K] = 0.194468429048E+05 0.608939703325E+04
- POTENTIAL ENERGY[hartree] = -0.205582613183E+02 -0.187612408638E+02
- KINETIC ENERGY [hartree] = 0.912874130670E+00 0.166294295659E+01
- TEMPERATURE [K] = 96087.502 175038.409
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.15647350 -20.6933187055 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.88430946 -20.9427607515 -2.49E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.45369096 -21.0403322738 -9.76E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.58948333 -21.0949897902 -5.47E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.61667078 -21.1126741815 -1.77E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.64718627 -21.1265404210 -1.39E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.71502108 -21.1171637829 9.38E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.72570545 -21.1238697095 -6.71E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.74147668 -21.1108548090 1.30E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.73828464 -21.1189199087 -8.07E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.74365509 -21.1069697892 1.20E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.74193738 -21.1164663531 -9.50E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.74299103 -21.1054345762 1.10E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.74214766 -21.1155670068 -1.01E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.74245197 -21.1049214466 1.06E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.74220559 -21.1152761838 -1.04E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.74225924 -21.1047638152 1.05E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.74218088 -21.1151879354 -1.04E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.74219855 -21.1047165528 1.05E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.74217885 -21.1151613604 -1.04E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.74218308 -21.1047021996 1.05E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.74217732 -21.1151531708 -1.05E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.74217916 -21.1046976431 1.05E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.74217763 -21.1151505203 -1.05E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.74217826 -21.1046961230 1.05E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.74217776 -21.1151496216 -1.05E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.74217802 -21.1046955936 1.05E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.74217786 -21.1151493052 -1.05E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.74217796 -21.1046954044 1.05E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.74217790 -21.1151491917 -1.05E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.74217794 -21.1046953360 1.05E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.74217791 -21.1151491506 -1.05E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.74217793 -21.1046953112 1.05E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1151491357 -1.05E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1046953022 1.05E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1151491303 -1.05E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1046952990 1.05E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1151491283 -1.05E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1046952978 1.05E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1151491276 -1.05E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1046952974 1.05E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1151491274 -1.05E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1046952972 1.05E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1151491273 -1.05E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1046952971 1.05E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1151491272 -1.05E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1046952971 1.05E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1151491272 -1.05E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1046952971 1.05E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.74217792 -21.1151491272 -1.05E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0357155277 -0.0357155277
- Core density on regular grids: 7.7147619862 -0.2852380138
- Total charge density on r-space grids: -0.3209535415
- Total charge density g-space grids: -0.3209535415
-
- Overlap energy of the core charge distribution: 0.00000000000386
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.02267521193552
- Hartree energy: 13.71321226159333
- Exchange-correlation energy: -4.01814605482468
-
- Total energy: -21.11514912720680
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.729684566294655
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 2.21616269 -5.78910908 7.03222812
- 2 2 H 0.51925391 -1.46636923 1.31614782
- 3 2 H -1.03708908 0.82506788 0.69050427
- SUM OF ATOMIC FORCES 1.69832752 -6.43041044 9.03888021 11.22211433
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 119
- TIME [fs] = 11.900000
- CONSERVED QUANTITY [hartree] = -0.134506677831E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.43 0.32
- ENERGY DRIFT PER ATOM [K] = 0.236693197680E+05 0.623712747640E+04
- POTENTIAL ENERGY[hartree] = -0.207296845663E+02 -0.187777824075E+02
- KINETIC ENERGY [hartree] = 0.109105528622E+01 0.165813717785E+01
- TEMPERATURE [K] = 114842.533 174532.561
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.14320219 -20.7323643081 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.92594821 -20.9822632880 -2.50E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.48587644 -21.0791174224 -9.69E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.71841700 -21.1327172201 -5.36E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.67883104 -21.1500415289 -1.73E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.73564005 -21.1631308143 -1.31E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.78662505 -21.1543157509 8.82E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.79245932 -21.1604012571 -6.09E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.81092954 -21.1480095180 1.24E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.80544981 -21.1554778110 -7.47E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.81204847 -21.1441794817 1.13E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.80893580 -21.1530637760 -8.88E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.81082635 -21.1426651461 1.04E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.80958383 -21.1521764098 -9.51E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.81013152 -21.1421582859 1.00E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.80973153 -21.1518887543 -9.73E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.80988139 -21.1420013030 9.89E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.80976039 -21.1518006163 -9.80E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.80980457 -21.1419538470 9.85E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.80976962 -21.1517738595 -9.82E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.80978324 -21.1419392937 9.83E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.80977288 -21.1517655383 -9.83E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.80977747 -21.1419346517 9.83E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.80977427 -21.1517628374 -9.83E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.80977589 -21.1419331010 9.83E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.80977484 -21.1517619215 -9.83E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.80977542 -21.1419325627 9.83E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.80977506 -21.1517616004 -9.83E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.80977528 -21.1419323712 9.83E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.80977515 -21.1517614857 -9.83E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.80977522 -21.1419323022 9.83E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.80977518 -21.1517614442 -9.83E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.80977521 -21.1419322772 9.83E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.80977519 -21.1517614293 -9.83E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.80977520 -21.1419322682 9.83E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.80977519 -21.1517614238 -9.83E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.80977520 -21.1419322649 9.83E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.80977519 -21.1517614219 -9.83E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.80977520 -21.1419322637 9.83E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.80977520 -21.1517614212 -9.83E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.80977520 -21.1419322633 9.83E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.80977520 -21.1517614209 -9.83E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.80977520 -21.1419322631 9.83E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.80977520 -21.1517614208 -9.83E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.80977520 -21.1419322631 9.83E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.80977520 -21.1517614208 -9.83E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.80977520 -21.1419322631 9.83E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.80977520 -21.1517614208 -9.83E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.80977520 -21.1419322631 9.83E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.80977520 -21.1517614208 -9.83E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0363909731 -0.0363909731
- Core density on regular grids: 7.7201533336 -0.2798466664
- Total charge density on r-space grids: -0.3162376395
- Total charge density g-space grids: -0.3162376395
-
- Overlap energy of the core charge distribution: 0.00000000000601
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.02905905031194
- Hartree energy: 13.67406944419048
- Exchange-correlation energy: -4.02199936935166
-
- Total energy: -21.15176142075807
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.764759630146017
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -3.27677351 -0.39259856 6.93159433
- 2 2 H 1.10523024 -1.47629927 1.07903106
- 3 2 H -1.32184770 0.77530542 0.45635759
- SUM OF ATOMIC FORCES -3.49339096 -1.09359241 8.46698298 9.22439839
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 120
- TIME [fs] = 12.000000
- CONSERVED QUANTITY [hartree] = -0.134421658033E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.47 0.32
- ENERGY DRIFT PER ATOM [K] = 0.245642229964E+05 0.638985327240E+04
- POTENTIAL ENERGY[hartree] = -0.207647596301E+02 -0.187943405511E+02
- KINETIC ENERGY [hartree] = 0.109802760476E+01 0.165346959807E+01
- TEMPERATURE [K] = 115576.427 174041.260
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.44880881 -20.6290725141 -2.06E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.78273734 -20.8498401119 -2.21E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.56635755 -20.9362573063 -8.64E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.77660171 -20.9849727002 -4.87E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.79366955 -20.9999023671 -1.49E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.86155706 -21.0127088887 -1.28E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.88471237 -21.0061546501 6.55E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.88555677 -21.0125158173 -6.36E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.90089988 -21.0028203961 9.70E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.89429520 -21.0096616563 -6.84E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.90083965 -21.0004782344 9.18E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.89719918 -21.0081488747 -7.67E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.89951533 -20.9995025312 8.65E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.89808568 -21.0075696937 -8.07E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.89883689 -20.9991646764 8.41E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.89834878 -21.0073767025 -8.21E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.89858350 -20.9990577497 8.32E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.89842765 -21.0073166640 -8.26E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.89850079 -20.9990252461 8.29E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.89845221 -21.0072984679 -8.27E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.89847550 -20.9990154099 8.28E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.89846026 -21.0072929188 -8.28E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.89846794 -20.9990123645 8.28E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.89846303 -21.0072911756 -8.28E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.89846565 -20.9990113838 8.28E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.89846401 -21.0072906050 -8.28E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.89846493 -20.9990110543 8.28E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.89846437 -21.0072904107 -8.28E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.89846470 -20.9990109397 8.28E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.89846450 -21.0072903424 -8.28E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.89846462 -20.9990108988 8.28E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.89846454 -21.0072903179 -8.28E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.89846459 -20.9990108841 8.28E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.89846456 -21.0072903091 -8.28E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.89846458 -20.9990108787 8.28E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.89846457 -21.0072903058 -8.28E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.89846457 -20.9990108768 8.28E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.89846457 -21.0072903047 -8.28E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.89846457 -20.9990108760 8.28E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.89846457 -21.0072903042 -8.28E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.89846457 -20.9990108758 8.28E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.89846457 -21.0072903041 -8.28E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.89846457 -20.9990108757 8.28E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.89846457 -21.0072903040 -8.28E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.89846457 -20.9990108757 8.28E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.89846457 -21.0072903040 -8.28E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.89846457 -20.9990108756 8.28E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.89846457 -21.0072903040 -8.28E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.89846457 -20.9990108756 8.28E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.89846457 -21.0072903040 -8.28E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0357489667 -0.0357489667
- Core density on regular grids: 7.7200812689 -0.2799187311
- Total charge density on r-space grids: -0.3156676978
- Total charge density g-space grids: -0.3156676978
-
- Overlap energy of the core charge distribution: 0.00000000000625
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.02933474701210
- Hartree energy: 13.81803221785290
- Exchange-correlation energy: -4.02176672295696
-
- Total energy: -21.00729030400054
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.633086001477871
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -7.41055617 5.28687751 6.30797610
- 2 2 H 1.31829941 -1.29013629 0.48641922
- 3 2 H -1.36907913 0.55370500 0.07565889
- SUM OF ATOMIC FORCES -7.46133588 4.55044622 6.87005422 11.11646252
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 121
- TIME [fs] = 12.100000
- CONSERVED QUANTITY [hartree] = -0.134453425974E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.43 0.33
- ENERGY DRIFT PER ATOM [K] = 0.242298393154E+05 0.653729117358E+04
- POTENTIAL ENERGY[hartree] = -0.206330860015E+02 -0.188095367945E+02
- KINETIC ENERGY [hartree] = 0.929123853093E+00 0.164748326960E+01
- TEMPERATURE [K] = 97797.919 173411.150
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.41561169 -20.3921541253 -2.04E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.76188310 -20.6058800708 -2.14E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.55818667 -20.6901707626 -8.43E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.80094718 -20.7373946848 -4.72E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.79010162 -20.7534854955 -1.61E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.86551572 -20.7656221854 -1.21E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.88115533 -20.7612612837 4.36E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.88635407 -20.7664494904 -5.19E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.89940033 -20.7587732912 7.68E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.89399955 -20.7640295380 -5.26E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.90030338 -20.7566682217 7.36E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.89677630 -20.7626131507 -5.94E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.89923152 -20.7557207622 6.89E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.89772439 -20.7620351505 -6.31E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.89858280 -20.7553718340 6.66E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.89803421 -20.7618315901 -6.46E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.89831797 -20.7552553157 6.58E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.89813363 -20.7617651389 -6.51E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.89822523 -20.7552183199 6.55E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.89816563 -20.7617442357 -6.53E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.89819518 -20.7552067966 6.54E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.89817613 -20.7617377203 -6.53E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.89818581 -20.7552031889 6.53E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.89817966 -20.7617356635 -6.53E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.89818292 -20.7552020328 6.53E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.89818089 -20.7617349959 -6.53E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.89818201 -20.7552016497 6.53E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.89818132 -20.7617347715 -6.53E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.89818172 -20.7552015183 6.53E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.89818148 -20.7617346936 -6.53E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.89818162 -20.7552014719 6.53E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.89818153 -20.7617346658 -6.53E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.89818159 -20.7552014551 6.53E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.89818156 -20.7617346557 -6.53E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.89818157 -20.7552014490 6.53E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.89818156 -20.7617346520 -6.53E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.89818157 -20.7552014467 6.53E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.89818157 -20.7617346507 -6.53E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.89818157 -20.7552014459 6.53E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.89818157 -20.7617346502 -6.53E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.89818157 -20.7552014456 6.53E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.89818157 -20.7617346500 -6.53E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.89818157 -20.7552014455 6.53E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.89818157 -20.7617346499 -6.53E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.89818157 -20.7552014454 6.53E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.89818157 -20.7617346499 -6.53E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.89818157 -20.7552014454 6.53E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.89818157 -20.7617346499 -6.53E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.89818157 -20.7552014454 6.53E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.89818157 -20.7617346499 -6.53E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0349257601 -0.0349257601
- Core density on regular grids: 7.7177792256 -0.2822207744
- Total charge density on r-space grids: -0.3171465345
- Total charge density g-space grids: -0.3171465345
-
- Overlap energy of the core charge distribution: 0.00000000000457
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.02143640497820
- Hartree energy: 14.06698549083334
- Exchange-correlation energy: -4.01726599977755
-
- Total energy: -20.76173464987627
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.412411046998976
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -10.07065411 9.68765433 4.78748027
- 2 2 H 1.31300970 -0.83558853 -0.27974151
- 3 2 H -1.33516837 0.19888605 -0.31340725
- SUM OF ATOMIC FORCES -10.09281278 9.05095186 4.19433151 14.19073699
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 122
- TIME [fs] = 12.200000
- CONSERVED QUANTITY [hartree] = -0.134619361714E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.50 0.33
- ENERGY DRIFT PER ATOM [K] = 0.224832293204E+05 0.666799558462E+04
- POTENTIAL ENERGY[hartree] = -0.204124110470E+02 -0.188226751080E+02
- KINETIC ENERGY [hartree] = 0.665035439893E+00 0.163943041854E+01
- TEMPERATURE [K] = 70000.444 172563.521
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.22851199 -20.2157770596 -2.02E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.71268882 -20.3872152157 -1.71E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.60871181 -20.4571893461 -7.00E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.83118830 -20.4986364403 -4.14E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.78993208 -20.5127608920 -1.41E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.85536572 -20.5250566522 -1.23E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.85638991 -20.5227146899 2.34E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.86572675 -20.5284261420 -5.71E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.87158714 -20.5227723512 5.65E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.87002370 -20.5277715734 -5.00E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.87347622 -20.5218995334 5.87E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.87166794 -20.5271088283 -5.21E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.87315195 -20.5214125308 5.70E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.87225444 -20.5267982940 -5.39E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.87280845 -20.5212168824 5.58E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.87245372 -20.5266818699 -5.46E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.87264525 -20.5211488550 5.53E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.87251966 -20.5266428726 -5.49E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.87258317 -20.5211270450 5.52E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.87254131 -20.5266306327 -5.50E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.87256201 -20.5211203633 5.51E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.87254847 -20.5266269180 -5.51E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.87255523 -20.5211183508 5.51E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.87255088 -20.5266257976 -5.51E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.87255313 -20.5211177386 5.51E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.87255172 -20.5266254528 -5.51E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.87255248 -20.5211175460 5.51E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.87255201 -20.5266253423 -5.51E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.87255228 -20.5211174823 5.51E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.87255212 -20.5266253050 -5.51E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.87255221 -20.5211174601 5.51E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.87255215 -20.5266252917 -5.51E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.87255219 -20.5211174521 5.51E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.87255217 -20.5266252869 -5.51E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.87255218 -20.5211174491 5.51E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.87255217 -20.5266252851 -5.51E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.87255218 -20.5211174480 5.51E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.87255218 -20.5266252844 -5.51E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.87255218 -20.5211174475 5.51E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.87255218 -20.5266252841 -5.51E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.87255218 -20.5211174474 5.51E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.87255218 -20.5266252840 -5.51E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.87255218 -20.5211174473 5.51E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.87255218 -20.5266252840 -5.51E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.87255218 -20.5211174473 5.51E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.87255218 -20.5266252839 -5.51E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.87255218 -20.5211174473 5.51E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.87255218 -20.5266252839 -5.51E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.87255218 -20.5211174473 5.51E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.87255218 -20.5266252839 -5.51E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0347506391 -0.0347506391
- Core density on regular grids: 7.7172448795 -0.2827551205
- Total charge density on r-space grids: -0.3175057597
- Total charge density g-space grids: -0.3175057597
-
- Overlap energy of the core charge distribution: 0.00000000000267
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.01024041045700
- Hartree energy: 14.30660748928029
- Exchange-correlation energy: -4.01058263776662
-
- Total energy: -20.52662528394151
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.202466273828094
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -11.51146474 12.15139966 2.29045474
- 2 2 H 1.19181115 -0.10082843 -0.87632503
- 3 2 H -1.23805963 -0.19525525 -0.59475094
- SUM OF ATOMIC FORCES -11.55771322 11.85531598 0.81937877 16.57711174
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 123
- TIME [fs] = 12.300000
- CONSERVED QUANTITY [hartree] = -0.134840449995E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.33
- ENERGY DRIFT PER ATOM [K] = 0.201560935130E+05 0.677765491737E+04
- POTENTIAL ENERGY[hartree] = -0.202024662738E+02 -0.188338929224E+02
- KINETIC ENERGY [hartree] = 0.414873178159E+00 0.162947466862E+01
- TEMPERATURE [K] = 43668.811 171515.597
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.25995973 -20.0808685475 -2.01E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.71125333 -20.2468442978 -1.66E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.61994491 -20.3157447533 -6.89E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.80701897 -20.3572614245 -4.15E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.77831023 -20.3718014527 -1.45E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.84185762 -20.3845157888 -1.27E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.84446843 -20.3823019964 2.21E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.85541503 -20.3881689623 -5.87E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.86145550 -20.3823695837 5.80E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.86046723 -20.3874453813 -5.08E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.86402745 -20.3813800529 6.07E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.86227503 -20.3866854678 -5.31E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.86383482 -20.3808146396 5.87E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.86289650 -20.3863220219 -5.51E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.86348820 -20.3805842003 5.74E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.86310329 -20.3861842895 -5.60E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.86330965 -20.3805036844 5.68E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.86317084 -20.3861381204 -5.63E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.86323932 -20.3804780150 5.66E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.86319285 -20.3861237768 -5.65E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.86321503 -20.3804702834 5.65E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.86320012 -20.3861195168 -5.65E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.86320727 -20.3804680182 5.65E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.86320257 -20.3861182712 -5.65E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.86320491 -20.3804673522 5.65E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.86320342 -20.3861179008 -5.65E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.86320421 -20.3804671491 5.65E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.86320372 -20.3861177853 -5.65E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.86320399 -20.3804670831 5.65E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.86320383 -20.3861177467 -5.65E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.86320393 -20.3804670602 5.65E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.86320387 -20.3861177329 -5.65E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.86320390 -20.3804670517 5.65E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.86320388 -20.3861177277 -5.65E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.86320390 -20.3804670485 5.65E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.86320389 -20.3861177258 -5.65E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.86320389 -20.3804670473 5.65E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.86320389 -20.3861177250 -5.65E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.86320389 -20.3804670468 5.65E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.86320389 -20.3861177247 -5.65E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.86320389 -20.3804670466 5.65E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.86320389 -20.3861177246 -5.65E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.86320389 -20.3804670465 5.65E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.86320389 -20.3861177245 -5.65E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.86320389 -20.3804670465 5.65E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.86320389 -20.3861177245 -5.65E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.86320389 -20.3804670465 5.65E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.86320389 -20.3861177245 -5.65E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.86320389 -20.3804670465 5.65E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.86320389 -20.3861177245 -5.65E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0347457144 -0.0347457144
- Core density on regular grids: 7.7180093228 -0.2819906772
- Total charge density on r-space grids: -0.3167363916
- Total charge density g-space grids: -0.3167363916
-
- Overlap energy of the core charge distribution: 0.00000000000146
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.00289722400648
- Hartree energy: 14.44935795465796
- Exchange-correlation energy: -4.00548235727243
-
- Total energy: -20.38611772452137
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.072080459964042
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -12.07889382 13.12082582 -0.84852596
- 2 2 H 0.88696525 0.67517236 -1.20668277
- 3 2 H -0.96083543 -0.50796932 -0.72643351
- SUM OF ATOMIC FORCES -12.15276400 13.28802887 -2.78164225 18.22083745
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 124
- TIME [fs] = 12.400000
- CONSERVED QUANTITY [hartree] = -0.134942091245E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.49 0.33
- ENERGY DRIFT PER ATOM [K] = 0.190862358511E+05 0.687691766683E+04
- POTENTIAL ENERGY[hartree] = -0.200720804600E+02 -0.188438783057E+02
- KINETIC ENERGY [hartree] = 0.263041525827E+00 0.161845504650E+01
- TEMPERATURE [K] = 27687.282 170355.691
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.28655100 -20.0659176352 -2.01E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.72272601 -20.2385844914 -1.73E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.61991527 -20.3103948140 -7.18E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.80755398 -20.3540903610 -4.37E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.78151236 -20.3691159007 -1.50E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.85067031 -20.3827460306 -1.36E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.85439139 -20.3796821946 3.06E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.86744541 -20.3861331913 -6.45E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.87432417 -20.3791566281 6.98E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.87348232 -20.3849223949 -5.77E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.87754731 -20.3777385138 7.18E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.87557557 -20.3838723162 -6.13E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.87736795 -20.3769713183 6.90E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.87627645 -20.3833835925 -6.41E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.87695690 -20.3766639013 6.72E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.87650391 -20.3832006099 -6.54E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.87673974 -20.3765578413 6.64E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.87657645 -20.3831400309 -6.58E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.87665366 -20.3765245680 6.62E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.87659960 -20.3831215410 -6.60E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.87662412 -20.3765147706 6.61E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.87660713 -20.3831161856 -6.60E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.87661487 -20.3765119843 6.60E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.87660965 -20.3831146683 -6.60E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.87661213 -20.3765111918 6.60E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.87661053 -20.3831142316 -6.60E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.87661135 -20.3765109566 6.60E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.87661085 -20.3831140984 -6.60E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.87661113 -20.3765108811 6.60E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.87661096 -20.3831140541 -6.60E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.87661106 -20.3765108547 6.60E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.87661101 -20.3831140380 -6.60E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.87661104 -20.3765108447 6.60E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.87661102 -20.3831140319 -6.60E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.87661104 -20.3765108409 6.60E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.87661103 -20.3831140296 -6.60E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.87661103 -20.3765108394 6.60E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.87661103 -20.3831140286 -6.60E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.87661103 -20.3765108388 6.60E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.87661103 -20.3831140283 -6.60E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.87661103 -20.3765108386 6.60E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.87661103 -20.3831140281 -6.60E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.87661103 -20.3765108385 6.60E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.87661103 -20.3831140281 -6.60E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.87661103 -20.3765108384 6.60E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.87661103 -20.3831140280 -6.60E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.87661103 -20.3765108384 6.60E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.87661103 -20.3831140280 -6.60E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.87661103 -20.3765108384 6.60E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.87661103 -20.3831140280 -6.60E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0342924617 -0.0342924617
- Core density on regular grids: 7.7182379907 -0.2817620093
- Total charge density on r-space grids: -0.3160544710
- Total charge density g-space grids: -0.3160544710
-
- Overlap energy of the core charge distribution: 0.00000000000086
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.99612705198811
- Hartree energy: 14.45751139797063
- Exchange-correlation energy: -4.00386193208111
-
- Total energy: -20.38311402803635
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.060714885096107
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -11.97911136 13.11594516 -3.83702874
- 2 2 H 0.28112838 1.19164855 -1.33771329
- 3 2 H -0.40037658 -0.68511033 -0.73190924
- SUM OF ATOMIC FORCES -12.09835956 13.62248339 -5.90665127 19.15282973
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 125
- TIME [fs] = 12.500000
- CONSERVED QUANTITY [hartree] = -0.134867018532E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.33
- ENERGY DRIFT PER ATOM [K] = 0.198764378388E+05 0.698091382821E+04
- POTENTIAL ENERGY[hartree] = -0.200607148851E+02 -0.188536129984E+02
- KINETIC ENERGY [hartree] = 0.250714962105E+00 0.160751312582E+01
- TEMPERATURE [K] = 26389.810 169203.964
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.32552837 -20.1833880676 -2.02E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74432576 -20.3724343463 -1.89E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.61048328 -20.4499396126 -7.75E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.80977669 -20.4969520659 -4.70E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.78593135 -20.5127540620 -1.58E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.86305883 -20.5273090988 -1.46E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.86843033 -20.5230404842 4.27E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.88316498 -20.5300190575 -6.98E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.89154578 -20.5214831212 8.54E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.89038568 -20.5280091905 -6.53E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.89528758 -20.5193991870 8.61E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.89290817 -20.5265186686 -7.12E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.89504385 -20.5183304112 8.19E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.89374422 -20.5258445326 -7.51E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.89454047 -20.5179092417 7.94E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.89400698 -20.5255947992 -7.69E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.89427624 -20.5177652961 7.83E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.89408670 -20.5255127632 -7.75E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.89417212 -20.5177205940 7.79E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.89411068 -20.5254879900 -7.77E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.89413679 -20.5177076308 7.78E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.89411804 -20.5254809372 -7.77E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.89412594 -20.5177040288 7.78E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.89412041 -20.5254789903 -7.77E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.89412285 -20.5177030359 7.78E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.89412122 -20.5254784481 -7.78E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.89412201 -20.5177027510 7.78E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.89412152 -20.5254782878 -7.78E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.89412179 -20.5177026616 7.78E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.89412163 -20.5254782354 -7.78E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.89412173 -20.5177026303 7.78E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.89412167 -20.5254782164 -7.78E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.89412171 -20.5177026185 7.78E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.89412169 -20.5254782091 -7.78E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.89412170 -20.5177026138 7.78E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.89412169 -20.5254782062 -7.78E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.89412170 -20.5177026119 7.78E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.89412169 -20.5254782050 -7.78E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.89412170 -20.5177026112 7.78E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.89412170 -20.5254782046 -7.78E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.89412170 -20.5177026109 7.78E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.89412170 -20.5254782044 -7.78E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.89412170 -20.5177026108 7.78E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.89412170 -20.5254782043 -7.78E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.89412170 -20.5177026108 7.78E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.89412170 -20.5254782043 -7.78E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.89412170 -20.5177026108 7.78E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.89412170 -20.5254782043 -7.78E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.89412170 -20.5177026108 7.78E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.89412170 -20.5254782043 -7.78E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0338189556 -0.0338189556
- Core density on regular grids: 7.7181634253 -0.2818365747
- Total charge density on r-space grids: -0.3156555303
- Total charge density g-space grids: -0.3156555303
-
- Overlap energy of the core charge distribution: 0.00000000000060
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.98940574816563
- Hartree energy: 14.32348482867198
- Exchange-correlation energy: -4.00547823522554
-
- Total energy: -20.52547820430217
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.180182202170894
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -11.08409474 12.18822239 -5.88307994
- 2 2 H -0.48453686 1.42527248 -1.28804157
- 3 2 H 0.31258984 -0.75857440 -0.64657327
- SUM OF ATOMIC FORCES -11.25604176 12.85492047 -7.81769478 18.78999223
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 126
- TIME [fs] = 12.600000
- CONSERVED QUANTITY [hartree] = -0.134626302798E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.42 0.33
- ENERGY DRIFT PER ATOM [K] = 0.224101687048E+05 0.710336823199E+04
- POTENTIAL ENERGY[hartree] = -0.201801822022E+02 -0.188641413254E+02
- KINETIC ENERGY [hartree] = 0.383892188785E+00 0.159780184855E+01
- TEMPERATURE [K] = 40407.807 168181.772
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.31249708 -20.4106808871 -2.04E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.75948085 -20.6264048352 -2.16E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.55738583 -20.7124012504 -8.60E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.76695076 -20.7634943273 -5.11E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.75294957 -20.7806815980 -1.72E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.83027906 -20.7957227473 -1.50E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.84478083 -20.7902077740 5.51E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.85720021 -20.7971690353 -6.96E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.87024849 -20.7870008871 1.02E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.86760238 -20.7939149984 -6.91E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.87413240 -20.7839183814 1.00E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.87116473 -20.7917771227 -7.86E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.87372159 -20.7824175685 9.36E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.87224309 -20.7908423769 -8.42E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.87311312 -20.7818403695 9.00E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.87253831 -20.7905027232 -8.66E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.87280763 -20.7816466583 8.86E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.87261297 -20.7903929571 -8.75E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.87269103 -20.7815875590 8.81E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.87263101 -20.7903603678 -8.77E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.87265282 -20.7815707468 8.79E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.87263549 -20.7903512614 -8.78E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.87264160 -20.7815661697 8.79E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.87263678 -20.7903487954 -8.78E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.87263859 -20.7815649307 8.78E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.87263724 -20.7903481189 -8.78E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.87263783 -20.7815645783 8.78E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.87263744 -20.7903479196 -8.78E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.87263765 -20.7815644670 8.78E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.87263752 -20.7903478538 -8.78E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.87263760 -20.7815644275 8.78E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.87263755 -20.7903478297 -8.78E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.87263759 -20.7815644123 8.78E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.87263757 -20.7903478202 -8.78E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.87263758 -20.7815644062 8.78E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.87263757 -20.7903478164 -8.78E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.87263758 -20.7815644038 8.78E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.87263758 -20.7903478149 -8.78E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.87263758 -20.7815644029 8.78E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.87263758 -20.7903478144 -8.78E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.87263758 -20.7815644025 8.78E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.87263758 -20.7903478141 -8.78E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.87263758 -20.7815644024 8.78E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.87263758 -20.7903478141 -8.78E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.87263758 -20.7815644024 8.78E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.87263758 -20.7903478140 -8.78E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.87263758 -20.7815644023 8.78E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.87263758 -20.7903478140 -8.78E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.87263758 -20.7815644023 8.78E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.87263758 -20.7903478140 -8.78E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0343100100 -0.0343100100
- Core density on regular grids: 7.7154061362 -0.2845938638
- Total charge density on r-space grids: -0.3189038738
- Total charge density g-space grids: -0.3189038738
-
- Overlap energy of the core charge distribution: 0.00000000000051
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.98824913074771
- Hartree energy: 14.06300826475209
- Exchange-correlation energy: -4.00871466360735
-
- Total energy: -20.79034781402188
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.415941591959289
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -9.00151128 9.96858693 -6.62497055
- 2 2 H -1.04372064 1.45802346 -0.96257205
- 3 2 H 0.87290542 -0.74002764 -0.45301652
- SUM OF ATOMIC FORCES -9.17232650 10.68658275 -8.04055912 16.21681890
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 127
- TIME [fs] = 12.700000
- CONSERVED QUANTITY [hartree] = -0.134326100221E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.41 0.33
- ENERGY DRIFT PER ATOM [K] = 0.255700474753E+05 0.724877515517E+04
- POTENTIAL ENERGY[hartree] = -0.204159415920E+02 -0.188763602251E+02
- KINETIC ENERGY [hartree] = 0.633186351798E+00 0.159020645093E+01
- TEMPERATURE [K] = 66648.066 167382.294
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.14562213 -20.6716299953 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.75885072 -20.9153066224 -2.44E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.46953789 -21.0105662124 -9.53E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.68188690 -21.0656984240 -5.51E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.67572530 -21.0848760595 -1.92E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.73773806 -21.0999789202 -1.51E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.77412482 -21.0933868471 6.59E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.78246115 -21.0997917465 -6.40E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.80220329 -21.0881507532 1.16E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.79892147 -21.0950294480 -6.88E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.80657126 -21.0839200606 1.11E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.80369157 -21.0921661031 -8.25E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.80618453 -21.0819623851 1.02E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.80485737 -21.0909637560 -9.00E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.80557368 -21.0812336615 9.73E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.80508935 -21.0905390739 -9.31E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.80527551 -21.0809949002 9.54E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.80512158 -21.0904045777 -9.41E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.80516632 -21.0809231336 9.48E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.80512194 -21.0903650369 -9.44E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.80513235 -21.0809027397 9.46E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.80512040 -21.0903539167 -9.45E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.80512300 -21.0808970734 9.46E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.80511989 -21.0903508126 -9.45E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.80512069 -21.0808954648 9.46E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.80511986 -21.0903499116 -9.45E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.80512017 -21.0808949755 9.45E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.80511993 -21.0903496279 -9.45E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.80512006 -21.0808948117 9.45E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.80511997 -21.0903495298 -9.45E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.80512003 -21.0808947522 9.45E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.80512000 -21.0903494934 -9.45E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0808947295 9.45E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.80512001 -21.0903494794 -9.45E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0808947208 9.45E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0903494741 -9.45E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0808947174 9.45E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0903494720 -9.45E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0808947162 9.45E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0903494712 -9.45E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0808947157 9.45E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0903494710 -9.45E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0808947155 9.45E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0903494709 -9.45E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0808947155 9.45E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0903494708 -9.45E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0808947154 9.45E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0903494708 -9.45E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0808947154 9.45E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.80512002 -21.0903494708 -9.45E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0358336816 -0.0358336816
- Core density on regular grids: 7.7078021711 -0.2921978289
- Total charge density on r-space grids: -0.3280315105
- Total charge density g-space grids: -0.3280315105
-
- Overlap energy of the core charge distribution: 0.00000000000054
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.98895468348691
- Hartree energy: 13.76440740830251
- Exchange-correlation energy: -4.01082101668013
-
- Total energy: -21.09034947080501
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.698203151031187
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -5.24206180 6.20855013 -6.28920573
- 2 2 H -1.26052400 1.28833782 -0.32783283
- 3 2 H 1.15281139 -0.58628490 -0.13232266
- SUM OF ATOMIC FORCES -5.34977441 6.91060304 -6.74936122 11.04220982
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 128
- TIME [fs] = 12.800000
- CONSERVED QUANTITY [hartree] = -0.134209079345E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.48 0.33
- ENERGY DRIFT PER ATOM [K] = 0.268017883423E+05 0.740153307069E+04
- POTENTIAL ENERGY[hartree] = -0.206982031510E+02 -0.188905933730E+02
- KINETIC ENERGY [hartree] = 0.902326371086E+00 0.158483238781E+01
- TEMPERATURE [K] = 94977.264 166816.630
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.13414567 -20.8663932083 -2.09E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.90720542 -21.0980650364 -2.32E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.48333556 -21.1903445852 -9.23E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.69913263 -21.2443587495 -5.40E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.66224619 -21.2636459295 -1.93E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.72061065 -21.2790369510 -1.54E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.75250112 -21.2737947377 5.24E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.76207787 -21.2803266844 -6.53E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.77974082 -21.2699669800 1.04E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.77784132 -21.2764824703 -6.52E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.78486149 -21.2663396551 1.01E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.78260296 -21.2739559561 -7.62E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.78496791 -21.2645543380 9.40E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.78383804 -21.2728370010 -8.28E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.78454238 -21.2638558596 8.98E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.78410633 -21.2724226320 -8.57E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.78429547 -21.2636159657 8.81E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.78415014 -21.2722852771 -8.67E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.78419635 -21.2635405349 8.74E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.78415271 -21.2722431337 -8.70E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.78416313 -21.2635182432 8.72E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.78415104 -21.2722308678 -8.71E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.78415332 -21.2635118951 8.72E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.78415017 -21.2722273896 -8.72E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.78415073 -21.2635100969 8.72E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.78414993 -21.2722263946 -8.72E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.78415011 -21.2635095694 8.72E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.78414990 -21.2722260954 -8.72E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.78414998 -21.2635094029 8.72E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.78414992 -21.2722259978 -8.72E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.78414995 -21.2635093455 8.72E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.78414993 -21.2722259632 -8.72E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.78414995 -21.2635093243 8.72E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.78414994 -21.2722259502 -8.72E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.78414995 -21.2635093162 8.72E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.78414994 -21.2722259452 -8.72E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.78414995 -21.2635093130 8.72E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.78414994 -21.2722259432 -8.72E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.78414995 -21.2635093118 8.72E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.78414994 -21.2722259425 -8.72E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.78414995 -21.2635093114 8.72E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.78414994 -21.2722259422 -8.72E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.78414995 -21.2635093112 8.72E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.78414994 -21.2722259421 -8.72E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.78414995 -21.2635093111 8.72E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.78414994 -21.2722259421 -8.72E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.78414994 -21.2635093111 8.72E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.78414994 -21.2722259420 -8.72E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.78414994 -21.2635093111 8.72E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.78414994 -21.2722259420 -8.72E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0367831662 -0.0367831662
- Core density on regular grids: 7.7008228428 -0.2991771572
- Total charge density on r-space grids: -0.3359603234
- Total charge density g-space grids: -0.3359603234
-
- Overlap energy of the core charge distribution: 0.00000000000067
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.96681769747482
- Hartree energy: 13.60334713945444
- Exchange-correlation energy: -4.00950023305398
-
- Total energy: -21.27222594203888
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.895514569494900
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -0.10483763 1.32993393 -5.42370815
- 2 2 H -1.25408803 0.86860107 0.37295514
- 3 2 H 1.25476198 -0.28668275 0.23295046
- SUM OF ATOMIC FORCES -0.10416368 1.91185226 -4.81780254 5.18432739
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 129
- TIME [fs] = 12.900000
- CONSERVED QUANTITY [hartree] = -0.134478508872E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.33
- ENERGY DRIFT PER ATOM [K] = 0.239658212047E+05 0.752993840506E+04
- POTENTIAL ENERGY[hartree] = -0.208955145695E+02 -0.189061353978E+02
- KINETIC ENERGY [hartree] = 0.104119903468E+01 0.158061817577E+01
- TEMPERATURE [K] = 109594.753 166373.049
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.20957368 -20.8953746043 -2.09E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.77157554 -21.0749520666 -1.80E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.59899175 -21.1508237175 -7.59E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.75656099 -21.1986146771 -4.78E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.73077139 -21.2162117818 -1.76E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.78593583 -21.2319432762 -1.57E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.79422173 -21.2301044684 1.84E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.80561117 -21.2373217943 -7.22E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.81483621 -21.2305613872 6.76E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.81468000 -21.2365202971 -5.96E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.81968983 -21.2291458936 7.37E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.81816857 -21.2353599718 -6.21E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.82031109 -21.2281946022 7.17E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.81935931 -21.2347167198 -6.52E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.82016033 -21.2277535091 6.96E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.81972911 -21.2344404364 -6.69E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.82000170 -21.2275806269 6.86E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.81983447 -21.2343369816 -6.76E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.81992057 -21.2275197698 6.82E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.81986196 -21.2343017516 -6.78E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.81988750 -21.2275000272 6.80E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.81986848 -21.2342906274 -6.79E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.81987566 -21.2274940473 6.80E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.81986987 -21.2342873356 -6.79E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.81987180 -21.2274923421 6.79E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.81987013 -21.2342864156 -6.79E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.81987065 -21.2274918803 6.79E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.81987018 -21.2342861701 -6.79E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.81987032 -21.2274917595 6.79E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.81987020 -21.2342861062 -6.79E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.81987024 -21.2274917279 6.79E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2342860892 -6.79E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.81987022 -21.2274917191 6.79E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2342860842 -6.79E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.81987022 -21.2274917163 6.79E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2342860825 -6.79E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2274917152 6.79E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2342860818 -6.79E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2274917148 6.79E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2342860815 -6.79E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2274917146 6.79E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2342860814 -6.79E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2274917145 6.79E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2342860814 -6.79E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2274917145 6.79E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2342860814 -6.79E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2274917145 6.79E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2342860813 -6.79E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2274917145 6.79E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.81987021 -21.2342860813 -6.79E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0361612155 -0.0361612155
- Core density on regular grids: 7.7010491884 -0.2989508116
- Total charge density on r-space grids: -0.3351120270
- Total charge density g-space grids: -0.3351120270
-
- Overlap energy of the core charge distribution: 0.00000000000093
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.93189067096103
- Hartree energy: 13.67248814734208
- Exchange-correlation energy: -4.00577435373001
-
- Total energy: -21.23428608134079
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.897458413438578
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 4.76035484 -3.79629587 -4.11240361
- 2 2 H -1.11392073 0.18375601 0.86415866
- 3 2 H 1.28360881 0.10017783 0.52668526
- SUM OF ATOMIC FORCES 4.93004292 -3.51236202 -2.72155970 6.63693434
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 130
- TIME [fs] = 13.000000
- CONSERVED QUANTITY [hartree] = -0.134961344118E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.48 0.33
- ENERGY DRIFT PER ATOM [K] = 0.188835835484E+05 0.761727413694E+04
- POTENTIAL ENERGY[hartree] = -0.208974584134E+02 -0.189214532671E+02
- KINETIC ENERGY [hartree] = 0.962232283608E+00 0.157586136122E+01
- TEMPERATURE [K] = 101282.854 165872.355
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.28735905 -20.7119899899 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.79753009 -20.8633462303 -1.51E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.66129800 -20.9308272330 -6.75E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.77891728 -20.9750340121 -4.42E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.74438238 -20.9932142564 -1.82E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.79933339 -21.0087696963 -1.56E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.79434639 -21.0098504482 -1.08E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.80996020 -21.0167708891 -6.92E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.81300556 -21.0128330782 3.94E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.81561779 -21.0177386639 -4.91E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.81854326 -21.0127021447 5.04E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.81821591 -21.0173731238 -4.67E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.81983553 -21.0122443395 5.13E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.81927828 -21.0170102402 -4.77E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.82001118 -21.0119559731 5.05E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.81967672 -21.0168133573 -4.86E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.81997241 -21.0118196017 4.99E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.81981616 -21.0167261519 -4.91E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.81992631 -21.0117635032 4.96E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.81986210 -21.0166917000 -4.93E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.81990065 -21.0117424372 4.95E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.81987641 -21.0166791446 -4.94E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.81988920 -21.0117350635 4.94E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.81988063 -21.0166748587 -4.94E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.81988467 -21.0117326343 4.94E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.81988180 -21.0166734788 -4.94E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.81988302 -21.0117318783 4.94E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.81988211 -21.0166730590 -4.94E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.81988246 -21.0117316561 4.94E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.81988218 -21.0166729384 -4.94E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.81988228 -21.0117315946 4.94E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0166729059 -4.94E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.81988223 -21.0117315787 4.94E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0166728977 -4.94E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.81988221 -21.0117315748 4.94E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0166728958 -4.94E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.81988221 -21.0117315740 4.94E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0166728954 -4.94E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0117315738 4.94E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0166728953 -4.94E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0117315737 4.94E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0166728952 -4.94E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0117315737 4.94E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0166728952 -4.94E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0117315737 4.94E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0166728952 -4.94E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0117315737 4.94E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0166728952 -4.94E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0117315737 4.94E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.81988220 -21.0166728952 -4.94E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0348320803 -0.0348320803
- Core density on regular grids: 7.7080308417 -0.2919691583
- Total charge density on r-space grids: -0.3268012386
- Total charge density g-space grids: -0.3268012386
-
- Overlap energy of the core charge distribution: 0.00000000000128
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.90686496330026
- Hartree energy: 13.91020850312190
- Exchange-correlation energy: -4.00085581572540
-
- Total energy: -21.01667289521680
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.725116345770623
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 8.31005818 -8.08778918 -2.17244480
- 2 2 H -0.79465532 -0.56711428 1.11749036
- 3 2 H 1.22543396 0.45321514 0.68591467
- SUM OF ATOMIC FORCES 8.74083681 -8.20168832 -0.36903977 11.99191852
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 131
- TIME [fs] = 13.100000
- CONSERVED QUANTITY [hartree] = -0.135453473584E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.34
- ENERGY DRIFT PER ATOM [K] = 0.137035165859E+05 0.766373400296E+04
- POTENTIAL ENERGY[hartree] = -0.207251163458E+02 -0.189352216876E+02
- KINETIC ENERGY [hartree] = 0.713295823527E+00 0.156927689146E+01
- TEMPERATURE [K] = 75080.246 165179.286
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.12811422 -20.5065545253 -2.05E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.78171811 -20.6151905073 -1.09E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.70210689 -20.6674135765 -5.22E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.79446763 -20.7050110599 -3.76E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.74226622 -20.7211712362 -1.62E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.78844480 -20.7358080888 -1.46E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.77326158 -20.7382880613 -2.48E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.78880957 -20.7451427277 -6.85E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.78623428 -20.7430321180 2.11E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.79044479 -20.7475436916 -4.51E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.79074960 -20.7440843589 3.46E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.79156949 -20.7479955394 -3.91E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.79212505 -20.7442045091 3.79E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.79213820 -20.7480027030 -3.80E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.79248458 -20.7441557322 3.85E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.79238725 -20.7479518753 -3.80E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.79255593 -20.7441080732 3.84E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.79248697 -20.7479166929 -3.81E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.79255957 -20.7440818755 3.83E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.79252435 -20.7478991539 -3.82E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.79255320 -20.7440700027 3.83E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.79253764 -20.7478915984 -3.82E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.79254843 -20.7440651723 3.83E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.79254214 -20.7478886271 -3.82E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.79254598 -20.7440633502 3.83E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.79254359 -20.7478875356 -3.82E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.79254490 -20.7440627036 3.82E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.79254404 -20.7478871572 -3.82E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.79254447 -20.7440624865 3.82E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.79254417 -20.7478870329 -3.82E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.79254431 -20.7440624174 3.82E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.79254421 -20.7478869943 -3.82E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.79254425 -20.7440623967 3.82E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7478869830 -3.82E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.79254423 -20.7440623908 3.82E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7478869800 -3.82E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7440623893 3.82E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7478869792 -3.82E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7440623890 3.82E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7478869791 -3.82E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7440623889 3.82E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7478869790 -3.82E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7440623889 3.82E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7478869790 -3.82E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7440623889 3.82E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7478869790 -3.82E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7440623889 3.82E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7478869790 -3.82E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7440623889 3.82E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.79254422 -20.7478869790 -3.82E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0337883045 -0.0337883045
- Core density on regular grids: 7.7153943906 -0.2846056094
- Total charge density on r-space grids: -0.3183939139
- Total charge density g-space grids: -0.3183939139
-
- Overlap energy of the core charge distribution: 0.00000000000158
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.89858813840270
- Hartree energy: 14.18238751495876
- Exchange-correlation energy: -3.99597208648916
-
- Total energy: -20.74788697904095
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.490061160705864
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 10.50312236 -10.88603059 0.28242892
- 2 2 H -0.21426142 -1.09718840 1.21776055
- 3 2 H 0.96680149 0.66058957 0.69498720
- SUM OF ATOMIC FORCES 11.25566242 -11.32262942 2.19517667 16.11554138
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 132
- TIME [fs] = 13.200000
- CONSERVED QUANTITY [hartree] = -0.135824918478E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.47 0.34
- ENERGY DRIFT PER ATOM [K] = 0.979375389274E+04 0.767987051728E+04
- POTENTIAL ENERGY[hartree] = -0.204900611607E+02 -0.189470007745E+02
- KINETIC ENERGY [hartree] = 0.422555517818E+00 0.156058960833E+01
- TEMPERATURE [K] = 44477.440 164264.878
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.09781256 -20.3140510052 -2.03E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.78948642 -20.4165709627 -1.03E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.70801479 -20.4659756089 -4.94E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.79708355 -20.5019420020 -3.60E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.74645664 -20.5171638027 -1.52E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.79086373 -20.5312375382 -1.41E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.77616250 -20.5334495411 -2.21E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.79103156 -20.5401264736 -6.68E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.78838393 -20.5379890842 2.14E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.79239101 -20.5424436704 -4.45E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.79253035 -20.5390311628 3.41E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.79331740 -20.5429110870 -3.88E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.79374981 -20.5391812841 3.73E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.79377604 -20.5429464511 -3.77E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.79405208 -20.5391586671 3.79E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.79397197 -20.5429156152 -3.76E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.79410559 -20.5391267363 3.79E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.79404833 -20.5428915149 -3.76E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.79410496 -20.5391085681 3.78E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.79407615 -20.5428793710 -3.77E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.79409821 -20.5391003994 3.78E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.79408575 -20.5428742219 -3.77E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.79409381 -20.5390971554 3.78E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.79408890 -20.5428722542 -3.78E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.79409170 -20.5390959729 3.78E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.79408989 -20.5428715582 -3.78E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.79409082 -20.5390955709 3.78E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.79409018 -20.5428713279 -3.78E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.79409048 -20.5390954428 3.78E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.79409027 -20.5428712565 -3.78E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.79409036 -20.5390954046 3.78E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.79409029 -20.5428712358 -3.78E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.79409032 -20.5390953940 3.78E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5428712303 -3.78E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.79409031 -20.5390953914 3.78E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5428712290 -3.78E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5390953908 3.78E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5428712288 -3.78E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5390953907 3.78E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5428712287 -3.78E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5390953907 3.78E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5428712287 -3.78E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5390953907 3.78E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5428712287 -3.78E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5390953907 3.78E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5428712287 -3.78E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5390953907 3.78E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5428712287 -3.78E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5390953907 3.78E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.79409030 -20.5428712287 -3.78E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0331727261 -0.0331727261
- Core density on regular grids: 7.7187012623 -0.2812987377
- Total charge density on r-space grids: -0.3144714637
- Total charge density g-space grids: -0.3144714637
-
- Overlap energy of the core charge distribution: 0.00000000000163
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.91843116547455
- Hartree energy: 14.36590357506251
- Exchange-correlation energy: -3.99431542336123
-
- Total energy: -20.54287122873738
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.288211557235538
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 11.58154388 -12.29321820 2.81341202
- 2 2 H 0.49212229 -1.34879748 1.17842900
- 3 2 H 0.42420824 0.71243406 0.58116591
- SUM OF ATOMIC FORCES 12.49787441 -12.92958162 4.57300692 18.55487370
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 133
- TIME [fs] = 13.300000
- CONSERVED QUANTITY [hartree] = -0.135855640266E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.34
- ENERGY DRIFT PER ATOM [K] = 0.947038183946E+04 0.769333300842E+04
- POTENTIAL ENERGY[hartree] = -0.202882115572E+02 -0.189570850661E+02
- KINETIC ENERGY [hartree] = 0.207417597599E+00 0.155041538268E+01
- TEMPERATURE [K] = 21832.406 163193.957
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.22013878 -20.1978408263 -2.02E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74563492 -20.3352921607 -1.37E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.67940478 -20.3961795257 -6.09E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.81169668 -20.4359990733 -3.98E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.77442084 -20.4513793487 -1.54E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.82838067 -20.4651684987 -1.38E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.82341208 -20.4653021898 -1.34E-04
- 8 P_Mix/Diag. 0.40E+00 0.0 0.83704934 -20.4716824909 -6.38E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.83937189 -20.4676475705 4.03E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.84113551 -20.4724368478 -4.79E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.84330925 -20.4675781951 4.86E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.84281632 -20.4722040427 -4.63E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.84395185 -20.4672928412 4.91E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.84344258 -20.4719856335 -4.69E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.84392513 -20.4671278248 4.86E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.84365923 -20.4718774833 -4.75E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.84384197 -20.4670570696 4.82E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.84373000 -20.4718341757 -4.78E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.84379408 -20.4670308717 4.80E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.84375212 -20.4718188128 -4.79E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.84377338 -20.4670220717 4.80E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.84375883 -20.4718138155 -4.79E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.84376561 -20.4670193311 4.79E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.84376084 -20.4718123001 -4.79E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.84376294 -20.4670185306 4.79E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.84376144 -20.4718118676 -4.79E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.84376209 -20.4670183094 4.79E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.84376163 -20.4718117504 -4.79E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.84376183 -20.4670182509 4.79E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.84376169 -20.4718117198 -4.79E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.84376175 -20.4670182358 4.79E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.84376171 -20.4718117119 -4.79E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.84376173 -20.4670182318 4.79E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.84376172 -20.4718117097 -4.79E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.84376173 -20.4670182306 4.79E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.84376172 -20.4718117090 -4.79E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.84376173 -20.4670182302 4.79E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.84376172 -20.4718117088 -4.79E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.84376172 -20.4670182301 4.79E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.84376172 -20.4718117087 -4.79E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.84376172 -20.4670182300 4.79E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.84376172 -20.4718117086 -4.79E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.84376172 -20.4670182300 4.79E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.84376172 -20.4718117086 -4.79E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.84376172 -20.4670182299 4.79E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.84376172 -20.4718117086 -4.79E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.84376172 -20.4670182299 4.79E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.84376172 -20.4718117086 -4.79E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.84376172 -20.4670182299 4.79E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.84376172 -20.4718117086 -4.79E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0328145797 -0.0328145797
- Core density on regular grids: 7.7174894178 -0.2825105822
- Total charge density on r-space grids: -0.3153251619
- Total charge density g-space grids: -0.3153251619
-
- Overlap energy of the core charge distribution: 0.00000000000135
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.96553618754076
- Hartree energy: 14.39277458590751
- Exchange-correlation energy: -3.99723193614812
-
- Total energy: -20.47181170861333
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.183293382997121
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 11.79053029 -12.62690243 4.82820854
- 2 2 H 1.00314154 -1.39135053 0.90971941
- 3 2 H -0.26304748 0.66619783 0.38997674
- SUM OF ATOMIC FORCES 12.53062434 -13.35205514 6.12790469 19.30919829
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 134
- TIME [fs] = 13.400000
- CONSERVED QUANTITY [hartree] = -0.135436619865E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.47 0.34
- ENERGY DRIFT PER ATOM [K] = 0.138809158255E+05 0.773950899959E+04
- POTENTIAL ENERGY[hartree] = -0.201832933830E+02 -0.189662358744E+02
- KINETIC ENERGY [hartree] = 0.138840173067E+00 0.153988123933E+01
- TEMPERATURE [K] = 14614.069 162085.152
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.38520797 -20.2158083334 -2.02E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.72322717 -20.4146616906 -1.99E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.61856473 -20.4944471572 -7.98E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.83669394 -20.5408342134 -4.64E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.81849656 -20.5564751120 -1.56E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.89134474 -20.5694821174 -1.30E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.90170867 -20.5654819474 4.00E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.91100845 -20.5713727516 -5.89E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.92101547 -20.5637579723 7.61E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.91789792 -20.5694164070 -5.66E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.92298319 -20.5619078133 7.51E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.92025207 -20.5681383252 -6.23E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.92229064 -20.5610314073 7.11E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.92102242 -20.5675987896 -6.57E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.92174291 -20.5607039025 6.89E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.92126554 -20.5674078434 -6.70E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.92150222 -20.5605955284 6.81E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.92134101 -20.5673465940 -6.75E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.92141579 -20.5605621498 6.78E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.92136459 -20.5673280500 -6.77E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.92138795 -20.5605522564 6.78E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.92137215 -20.5673225826 -6.77E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.92137953 -20.5605493475 6.77E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.92137466 -20.5673209648 -6.77E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.92137706 -20.5605484733 6.77E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.92137553 -20.5673204705 -6.77E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.92137634 -20.5605481981 6.77E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.92137584 -20.5673203115 -6.77E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.92137612 -20.5605481063 6.77E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.92137595 -20.5673202573 -6.77E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.92137605 -20.5605480741 6.77E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.92137599 -20.5673202380 -6.77E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.92137603 -20.5605480625 6.77E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.92137601 -20.5673202310 -6.77E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.92137602 -20.5605480581 6.77E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.92137601 -20.5673202284 -6.77E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.92137602 -20.5605480565 6.77E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.92137601 -20.5673202274 -6.77E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.92137602 -20.5605480559 6.77E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.92137601 -20.5673202270 -6.77E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.92137602 -20.5605480557 6.77E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.92137601 -20.5673202269 -6.77E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.92137602 -20.5605480556 6.77E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.92137602 -20.5673202268 -6.77E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.92137602 -20.5605480556 6.77E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.92137602 -20.5673202268 -6.77E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.92137602 -20.5605480556 6.77E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.92137602 -20.5673202268 -6.77E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.92137602 -20.5605480556 6.77E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.92137602 -20.5673202268 -6.77E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0329475182 -0.0329475182
- Core density on regular grids: 7.7117395062 -0.2882604938
- Total charge density on r-space grids: -0.3212080120
- Total charge density g-space grids: -0.3212080120
-
- Overlap energy of the core charge distribution: 0.00000000000092
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.02380020772445
- Hartree energy: 14.24475608223050
- Exchange-correlation energy: -4.00298597084801
-
- Total energy: -20.56732022680698
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.215957478922938
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 11.18684073 -11.94069982 5.86811915
- 2 2 H 1.19157787 -1.24270540 0.35639201
- 3 2 H -0.81780193 0.54474033 0.14035631
- SUM OF ATOMIC FORCES 11.56061667 -12.63866489 6.36486747 18.27280071
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 135
- TIME [fs] = 13.500000
- CONSERVED QUANTITY [hartree] = -0.134673103413E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.34
- ENERGY DRIFT PER ATOM [K] = 0.219175537817E+05 0.784453155353E+04
- POTENTIAL ENERGY[hartree] = -0.202159574789E+02 -0.189754930715E+02
- KINETIC ENERGY [hartree] = 0.241800049599E+00 0.153026582311E+01
- TEMPERATURE [K] = 25451.442 161073.050
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.52113739 -20.3679435757 -2.04E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.71583139 -20.6360094861 -2.68E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.53393653 -20.7351895687 -9.92E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.84489018 -20.7890681610 -5.39E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.85108375 -20.8053124175 -1.62E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.94748466 -20.8170161132 -1.17E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.97609916 -20.8073557250 9.66E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.97628267 -20.8126435965 -5.29E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.99588941 -20.8002677651 1.24E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.98589872 -20.8073137205 -7.05E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.99432727 -20.7963373040 1.10E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.98912105 -20.8048755228 -8.54E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.99207504 -20.7948449765 1.00E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.99013156 -20.8040106896 -9.17E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.99107478 -20.7943577716 9.65E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.99044169 -20.8037364991 -9.38E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.99073257 -20.7942090870 9.53E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.99053813 -20.8036535008 -9.44E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.99062831 -20.7941644550 9.49E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.99056919 -20.8036284195 -9.46E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.99059804 -20.7941507807 9.48E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.99057962 -20.8036206119 -9.47E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.99058924 -20.7941464099 9.47E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.99058325 -20.8036180702 -9.47E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.99058657 -20.7941449465 9.47E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.99058454 -20.8036172063 -9.47E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.99058572 -20.7941444381 9.47E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.99058501 -20.8036169033 -9.47E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.99058543 -20.7941442574 9.47E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.99058517 -20.8036167951 -9.47E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.99058533 -20.7941441925 9.47E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.99058523 -20.8036167562 -9.47E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.99058529 -20.7941441690 9.47E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.99058526 -20.8036167422 -9.47E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.99058528 -20.7941441605 9.47E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.99058526 -20.8036167371 -9.47E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.99058527 -20.7941441575 9.47E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.99058527 -20.8036167352 -9.47E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.99058527 -20.7941441564 9.47E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.99058527 -20.8036167346 -9.47E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.99058527 -20.7941441560 9.47E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.99058527 -20.8036167343 -9.47E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.99058527 -20.7941441558 9.47E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.99058527 -20.8036167343 -9.47E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.99058527 -20.7941441558 9.47E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.99058527 -20.8036167342 -9.47E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.99058527 -20.7941441558 9.47E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.99058527 -20.8036167342 -9.47E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.99058527 -20.7941441558 9.47E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.99058527 -20.8036167342 -9.47E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0340169103 -0.0340169103
- Core density on regular grids: 7.7028677315 -0.2971322685
- Total charge density on r-space grids: -0.3311491789
- Total charge density g-space grids: -0.3311491789
-
- Overlap energy of the core charge distribution: 0.00000000000056
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.07688432574289
- Hartree energy: 13.96152288769835
- Exchange-correlation energy: -4.00913340173720
-
- Total energy: -20.80361673421024
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.377044385819307
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 9.61409361 -9.96085537 5.79924951
- 2 2 H 1.15481396 -0.86570011 -0.29645226
- 3 2 H -1.12536736 0.32458003 -0.14669596
- SUM OF ATOMIC FORCES 9.64354021 -10.50197545 5.35610129 15.23079700
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 136
- TIME [fs] = 13.600000
- CONSERVED QUANTITY [hartree] = -0.133781255280E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.48 0.34
- ENERGY DRIFT PER ATOM [K] = 0.313049881204E+05 0.801703491064E+04
- POTENTIAL ENERGY[hartree] = -0.203770443858E+02 -0.189857985958E+02
- KINETIC ENERGY [hartree] = 0.480678801572E+00 0.152254827148E+01
- TEMPERATURE [K] = 50595.393 160260.715
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.56545678 -20.5721487302 -2.06E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.69176740 -20.9028760661 -3.31E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.44216464 -21.0183211899 -1.15E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.79409315 -21.0797616899 -6.14E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.83164314 -21.0982850970 -1.85E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.94938282 -21.1087599236 -1.05E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 1.00119342 -21.0935327222 1.52E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.98960937 -21.0978333510 -4.30E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 1.02132186 -21.0803997467 1.74E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 1.00566261 -21.0887191537 -8.32E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 1.01683979 -21.0741214959 1.46E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 1.00963835 -21.0849771894 -1.09E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 1.01327825 -21.0719381077 1.30E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 1.01089645 -21.0837420273 -1.18E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 1.01195922 -21.0712643809 1.25E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 1.01122697 -21.0833663816 -1.21E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 1.01155122 -21.0710633401 1.23E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 1.01133687 -21.0832535074 -1.22E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 1.01143714 -21.0710021161 1.23E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 1.01137147 -21.0832184955 -1.22E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 1.01140489 -21.0709825671 1.22E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 1.01138395 -21.0832070939 -1.22E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 1.01139541 -21.0709760099 1.22E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 1.01138831 -21.0832032142 -1.22E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 1.01139238 -21.0709737320 1.22E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 1.01138990 -21.0832018562 -1.22E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 1.01139136 -21.0709729255 1.22E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 1.01139047 -21.0832013740 -1.22E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 1.01139100 -21.0709726378 1.22E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 1.01139068 -21.0832012019 -1.22E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 1.01139087 -21.0709725350 1.22E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 1.01139075 -21.0832011404 -1.22E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 1.01139082 -21.0709724982 1.22E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 1.01139078 -21.0832011184 -1.22E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 1.01139080 -21.0709724850 1.22E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 1.01139079 -21.0832011106 -1.22E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 1.01139080 -21.0709724803 1.22E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 1.01139079 -21.0832011077 -1.22E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 1.01139080 -21.0709724786 1.22E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 1.01139079 -21.0832011067 -1.22E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 1.01139080 -21.0709724780 1.22E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 1.01139080 -21.0832011064 -1.22E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 1.01139080 -21.0709724778 1.22E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 1.01139080 -21.0832011062 -1.22E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 1.01139080 -21.0709724777 1.22E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 1.01139080 -21.0832011062 -1.22E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 1.01139080 -21.0709724777 1.22E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 1.01139080 -21.0832011062 -1.22E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 1.01139080 -21.0709724777 1.22E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 1.01139080 -21.0832011062 -1.22E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0359025698 -0.0359025698
- Core density on regular grids: 7.6950358597 -0.3049641403
- Total charge density on r-space grids: -0.3408667101
- Total charge density g-space grids: -0.3408667101
-
- Overlap energy of the core charge distribution: 0.00000000000035
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.11329194043805
- Hartree energy: 13.64998909670708
- Exchange-correlation energy: -4.01359159739664
-
- Total energy: -21.08320110616600
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.591139698474699
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 6.84831989 -6.43286421 4.80131074
- 2 2 H 0.97559075 -0.25074751 -0.78178832
- 3 2 H -1.25474772 0.01269129 -0.40937284
- SUM OF ATOMIC FORCES 6.56916291 -6.67092043 3.61014959 10.03435403
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 137
- TIME [fs] = 13.700000
- CONSERVED QUANTITY [hartree] = -0.133019255625E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.34
- ENERGY DRIFT PER ATOM [K] = 0.393256605459E+05 0.824556502477E+04
- POTENTIAL ENERGY[hartree] = -0.205911396985E+02 -0.189975164141E+02
- KINETIC ENERGY [hartree] = 0.751630118563E+00 0.151692113168E+01
- TEMPERATURE [K] = 79115.245 159668.412
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.46776060 -20.7150390014 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.64859175 -21.0812949959 -3.66E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.42006993 -21.2054903353 -1.24E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.71093745 -21.2716681563 -6.62E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.77084856 -21.2926048806 -2.09E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.87976246 -21.3025190696 -9.91E-03
- 7 P_Mix/Diag. 0.40E+00 0.0 0.96293085 -21.2837244745 1.88E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.95446747 -21.2871216353 -3.40E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.98929543 -21.2660011895 2.11E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.97126731 -21.2750965799 -9.10E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.98346274 -21.2579016996 1.72E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.97641468 -21.2703417952 -1.24E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.97962760 -21.2551836595 1.52E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.97707433 -21.2688182182 -1.36E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.97813922 -21.2543642006 1.45E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.97751990 -21.2683622523 -1.40E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.97776261 -21.2541211458 1.42E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.97752871 -21.2682250582 -1.41E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.97763893 -21.2540461636 1.42E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.97759430 -21.2681817861 -1.41E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.97761587 -21.2540217399 1.42E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.97758934 -21.2681674143 -1.41E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.97760415 -21.2540133780 1.42E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.97760072 -21.2681624411 -1.41E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.97760269 -21.2540104474 1.42E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.97759888 -21.2681606893 -1.42E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.97760110 -21.2540094032 1.42E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.97760093 -21.2681600651 -1.42E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.97760104 -21.2540090324 1.42E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.97760043 -21.2681598433 -1.42E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.97760078 -21.2540088996 1.42E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.97760081 -21.2681597639 -1.42E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.97760080 -21.2540088525 1.42E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.97760070 -21.2681597358 -1.42E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.97760075 -21.2540088356 1.42E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.97760077 -21.2681597257 -1.42E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.97760076 -21.2540088296 1.42E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.97760074 -21.2681597221 -1.42E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.97760075 -21.2540088274 1.42E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.97760076 -21.2681597208 -1.42E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.97760076 -21.2540088267 1.42E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.97760075 -21.2681597203 -1.42E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.97760075 -21.2540088264 1.42E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.97760076 -21.2681597201 -1.42E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.97760075 -21.2540088263 1.42E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.97760075 -21.2681597201 -1.42E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.97760075 -21.2540088262 1.42E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.97760075 -21.2681597201 -1.42E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.97760075 -21.2540088262 1.42E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.97760075 -21.2681597201 -1.42E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0375547138 -0.0375547138
- Core density on regular grids: 7.6924437926 -0.3075562074
- Total charge density on r-space grids: -0.3451109213
- Total charge density g-space grids: -0.3451109213
-
- Overlap energy of the core charge distribution: 0.00000000000025
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.13064088699624
- Hartree energy: 13.45004713455252
- Exchange-correlation energy: -4.01595719569484
-
- Total energy: -21.26815972006067
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.738391898425785
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 2.80800464 -1.72840127 3.23051257
- 2 2 H 0.64223104 0.44403891 -1.04903206
- 3 2 H -1.27839964 -0.31284217 -0.58049213
- SUM OF ATOMIC FORCES 2.17183604 -1.59720454 1.60098837 3.13545816
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 138
- TIME [fs] = 13.800000
- CONSERVED QUANTITY [hartree] = -0.132566954056E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.34
- ENERGY DRIFT PER ATOM [K] = 0.440865061708E+05 0.850528198959E+04
- POTENTIAL ENERGY[hartree] = -0.207383918984E+02 -0.190101314539E+02
- KINETIC ENERGY [hartree] = 0.917883187485E+00 0.151258027701E+01
- TEMPERATURE [K] = 96614.747 159211.501
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.34693032 -20.7119575660 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.67264775 -21.0777971016 -3.66E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.41059296 -21.2022359718 -1.24E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.72215655 -21.2686983402 -6.65E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.75091303 -21.2900934216 -2.14E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.85750461 -21.3003530573 -1.03E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.94304579 -21.2815802588 1.88E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.93600950 -21.2849327760 -3.35E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.97150462 -21.2634311729 2.15E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.95429360 -21.2725259406 -9.09E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.96628210 -21.2550070460 1.75E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.95920150 -21.2675631145 -1.26E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.96241616 -21.2521621636 1.54E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.96000922 -21.2659671454 -1.38E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.96096653 -21.2513049305 1.47E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.96031322 -21.2654906513 -1.42E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.96056750 -21.2510516680 1.44E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.96036789 -21.2653479559 -1.43E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.96045659 -21.2509739867 1.44E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.96040213 -21.2653031699 -1.43E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.96042913 -21.2509487209 1.44E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.96040984 -21.2652883042 -1.43E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.96042048 -21.2509400789 1.43E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.96041453 -21.2652831587 -1.43E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.96041797 -21.2509370366 1.43E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.96041563 -21.2652813389 -1.43E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.96041701 -21.2509359526 1.43E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.96041625 -21.2652806900 -1.43E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.96041670 -21.2509355654 1.43E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.96041640 -21.2652804584 -1.43E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.96041657 -21.2509354272 1.43E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.96041648 -21.2652803758 -1.43E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.96041653 -21.2509353778 1.43E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.96041650 -21.2652803463 -1.43E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.96041652 -21.2509353602 1.43E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.96041651 -21.2652803357 -1.43E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.96041651 -21.2509353539 1.43E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.96041651 -21.2652803319 -1.43E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.96041651 -21.2509353516 1.43E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.96041651 -21.2652803306 -1.43E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.96041651 -21.2509353508 1.43E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.96041651 -21.2652803301 -1.43E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.96041651 -21.2509353505 1.43E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.96041651 -21.2652803299 -1.43E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.96041651 -21.2509353504 1.43E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.96041651 -21.2652803299 -1.43E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.96041651 -21.2509353504 1.43E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.96041651 -21.2652803298 -1.43E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.96041651 -21.2509353503 1.43E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.96041651 -21.2652803298 -1.43E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0378159305 -0.0378159305
- Core density on regular grids: 7.6950257999 -0.3049742001
- Total charge density on r-space grids: -0.3427901306
- Total charge density g-space grids: -0.3427901306
-
- Overlap energy of the core charge distribution: 0.00000000000024
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.12652730292656
- Hartree energy: 13.45767608939467
- Exchange-correlation energy: -4.01659317623098
-
- Total energy: -21.26528032982435
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.736793810096103
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -1.98342106 3.14935741 1.39586133
- 2 2 H 0.12638261 0.97813379 -1.16830054
- 3 2 H -1.17944250 -0.55105310 -0.62944705
- SUM OF ATOMIC FORCES -3.03648095 3.57643810 -0.40188626 4.70878314
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 139
- TIME [fs] = 13.900000
- CONSERVED QUANTITY [hartree] = -0.132548069038E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.34
- ENERGY DRIFT PER ATOM [K] = 0.442852865080E+05 0.876269209404E+04
- POTENTIAL ENERGY[hartree] = -0.207367938101E+02 -0.190225534852E+02
- KINETIC ENERGY [hartree] = 0.889658173909E+00 0.150809882303E+01
- TEMPERATURE [K] = 93643.832 158739.792
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.45982275 -20.5895588066 -2.06E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.69154861 -20.9125754434 -3.23E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.41345570 -21.0270559680 -1.14E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.75800277 -21.0888527144 -6.18E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.78086700 -21.1083153843 -1.95E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.89884082 -21.1200058608 -1.17E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.94928755 -21.1053042584 1.47E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.94536638 -21.1098963416 -4.59E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.97578728 -21.0919691275 1.79E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.96120383 -21.1003719953 -8.40E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.97265202 -21.0851939442 1.52E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.96570160 -21.0962728648 -1.11E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.96926981 -21.0827658732 1.35E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.96686552 -21.0948913714 -1.21E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.96789981 -21.0820120096 1.29E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.96717332 -21.0944721645 -1.25E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.96747177 -21.0817902297 1.27E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.96726239 -21.0943487115 -1.26E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.96735287 -21.0817244979 1.26E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.96729154 -21.0943114826 -1.26E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.96732101 -21.0817040471 1.26E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.96730194 -21.0942996246 -1.26E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.96731215 -21.0816972829 1.26E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.96730579 -21.0942956257 -1.26E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.96730945 -21.0816949348 1.26E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.96730721 -21.0942942222 -1.26E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.96730855 -21.0816940977 1.26E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.96730774 -21.0942937200 -1.26E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.96730822 -21.0816937964 1.26E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.96730793 -21.0942935392 -1.26E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.96730811 -21.0816936878 1.26E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.96730800 -21.0942934742 -1.26E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.96730806 -21.0816936488 1.26E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.96730803 -21.0942934508 -1.26E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.96730805 -21.0816936348 1.26E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.96730803 -21.0942934425 -1.26E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.96730804 -21.0816936298 1.26E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.96730804 -21.0942934394 -1.26E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.96730804 -21.0816936280 1.26E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.96730804 -21.0942934384 -1.26E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.96730804 -21.0816936274 1.26E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.96730804 -21.0942934380 -1.26E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.96730804 -21.0816936271 1.26E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.96730804 -21.0942934378 -1.26E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.96730804 -21.0816936271 1.26E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.96730804 -21.0942934378 -1.26E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.96730804 -21.0816936270 1.26E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.96730804 -21.0942934378 -1.26E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.96730804 -21.0816936270 1.26E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.96730804 -21.0942934378 -1.26E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0367257212 -0.0367257212
- Core density on regular grids: 7.6987051142 -0.3012948858
- Total charge density on r-space grids: -0.3380206070
- Total charge density g-space grids: -0.3380206070
-
- Overlap energy of the core charge distribution: 0.00000000000030
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.09330173296874
- Hartree energy: 13.66015940471147
- Exchange-correlation energy: -4.01486402952862
-
- Total energy: -21.09429343776294
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.611640575787611
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -6.21358859 7.28524895 -0.61071822
- 2 2 H -0.45817691 1.26301742 -1.15207778
- 3 2 H -0.87482829 -0.65229813 -0.55851482
- SUM OF ATOMIC FORCES -7.54659379 7.89596825 -2.32131082 11.16628301
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 140
- TIME [fs] = 14.000000
- CONSERVED QUANTITY [hartree] = -0.133067490521E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.34
- ENERGY DRIFT PER ATOM [K] = 0.388179486396E+05 0.897737249794E+04
- POTENTIAL ENERGY[hartree] = -0.206116405758E+02 -0.190339041073E+02
- KINETIC ENERGY [hartree] = 0.687590343314E+00 0.150223804817E+01
- TEMPERATURE [K] = 72374.533 158122.897
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.45246790 -20.4393562446 -2.04E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74229434 -20.6913119143 -2.52E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.52221916 -20.7877083931 -9.64E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.78856262 -20.8419588855 -5.43E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.78731816 -20.8597509803 -1.78E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.88652233 -20.8733657554 -1.36E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.90941780 -20.8650861447 8.28E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.91903586 -20.8710158038 -5.93E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.93675272 -20.8586767380 1.23E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.92966122 -20.8657637092 -7.09E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.93808071 -20.8544466573 1.13E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.93319364 -20.8630261723 -8.58E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.93634320 -20.8526843160 1.03E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.93428914 -20.8619778133 -9.29E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.93532546 -20.8520766969 9.90E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.93461274 -20.8616317167 -9.56E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.93493095 -20.8518878410 9.74E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.93470775 -20.8615265984 -9.64E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.93480298 -20.8518322831 9.69E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.93473664 -20.8614958970 -9.66E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.93476552 -20.8518161505 9.68E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.93474599 -20.8614869106 -9.67E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.93475515 -20.8518113340 9.68E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.93474923 -20.8614841720 -9.67E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.93475230 -20.8518098088 9.67E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.93475040 -20.8614832823 -9.67E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.93475148 -20.8518092923 9.67E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.93475083 -20.8614829745 -9.67E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.93475123 -20.8518091079 9.67E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.93475099 -20.8614828632 -9.67E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.93475114 -20.8518090401 9.67E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.93475105 -20.8614828222 -9.67E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.93475111 -20.8518090150 9.67E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.93475107 -20.8614828069 -9.67E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.93475109 -20.8518090057 9.67E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.93475108 -20.8614828013 -9.67E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.93475109 -20.8518090023 9.67E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.93475109 -20.8614827993 -9.67E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.93475109 -20.8518090010 9.67E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.93475109 -20.8614827985 -9.67E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.93475109 -20.8518090006 9.67E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.93475109 -20.8614827982 -9.67E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.93475109 -20.8518090004 9.67E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.93475109 -20.8614827981 -9.67E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.93475109 -20.8518090003 9.67E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.93475109 -20.8614827981 -9.67E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.93475109 -20.8518090003 9.67E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.93475109 -20.8614827981 -9.67E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.93475109 -20.8518090003 9.67E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.93475109 -20.8614827981 -9.67E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0353116704 -0.0353116704
- Core density on regular grids: 7.7003001950 -0.2996998050
- Total charge density on r-space grids: -0.3350114754
- Total charge density g-space grids: -0.3350114754
-
- Overlap energy of the core charge distribution: 0.00000000000049
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.03101556856165
- Hartree energy: 13.95067689743655
- Exchange-correlation energy: -4.01028471816203
-
- Total energy: -20.86148279807818
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.458727165104698
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -9.11958953 10.12029237 -2.60208417
- 2 2 H -0.88640320 1.33309893 -0.91805299
- 3 2 H -0.33518315 -0.63798816 -0.39691066
- SUM OF ATOMIC FORCES -10.34117588 10.81540314 -3.91704782 15.46790637
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 141
- TIME [fs] = 14.100000
- CONSERVED QUANTITY [hartree] = -0.134033421901E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.34
- ENERGY DRIFT PER ATOM [K] = 0.286507272593E+05 0.911689983667E+04
- POTENTIAL ENERGY[hartree] = -0.204587271651E+02 -0.190440092353E+02
- KINETIC ENERGY [hartree] = 0.420542925915E+00 0.149456645156E+01
- TEMPERATURE [K] = 44265.598 157315.398
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.25119940 -20.3698309019 -2.04E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.73980341 -20.5312678118 -1.61E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.63667642 -20.6001595131 -6.89E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.80420921 -20.6440519897 -4.39E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.77066130 -20.6594883281 -1.54E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.83523978 -20.6742694098 -1.48E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.83522564 -20.6720494543 2.22E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.84966821 -20.6792204806 -7.17E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.85524486 -20.6726286032 6.59E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.85580138 -20.6786748158 -6.05E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.85956421 -20.6715434176 7.13E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.85816383 -20.6777817415 -6.24E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.85994456 -20.6708164514 6.97E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.85900206 -20.6772946046 -6.48E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.85971457 -20.6704880558 6.81E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.85927979 -20.6770913823 -6.60E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.85953668 -20.6703634859 6.73E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.85936699 -20.6770178460 -6.65E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.85945311 -20.6703211919 6.70E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.85939336 -20.6769937133 -6.67E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.85942076 -20.6703079781 6.69E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.85940120 -20.6769863740 -6.68E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.85940962 -20.6703041178 6.68E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.85940355 -20.6769842755 -6.68E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.85940610 -20.6703030481 6.68E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.85940428 -20.6769837024 -6.68E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.85940506 -20.6703027609 6.68E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.85940452 -20.6769835489 -6.68E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.85940477 -20.6703026834 6.68E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.85940461 -20.6769835067 -6.68E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.85940469 -20.6703026610 6.68E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.85940464 -20.6769834940 -6.68E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.85940467 -20.6703026537 6.68E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.85940465 -20.6769834896 -6.68E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6703026510 6.68E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6769834879 -6.68E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6703026499 6.68E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6769834872 -6.68E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6703026494 6.68E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6769834869 -6.68E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6703026492 6.68E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6769834868 -6.68E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6703026492 6.68E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6769834868 -6.68E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6703026491 6.68E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6769834867 -6.68E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6703026491 6.68E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6769834867 -6.68E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6703026491 6.68E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.85940466 -20.6769834867 -6.68E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0342757691 -0.0342757691
- Core density on regular grids: 7.7006256751 -0.2993743249
- Total charge density on r-space grids: -0.3336500940
- Total charge density g-space grids: -0.3336500940
-
- Overlap energy of the core charge distribution: 0.00000000000101
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.95384454194236
- Hartree energy: 14.20657081067882
- Exchange-correlation energy: -4.00450829343121
-
- Total energy: -20.67698348672386
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.360133154145906
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -10.73859903 11.62175229 -4.20093051
- 2 2 H -1.06292396 1.21460664 -0.40675286
- 3 2 H 0.29821154 -0.54823038 -0.17846891
- SUM OF ATOMIC FORCES -11.50331144 12.28812855 -4.78615229 17.49947231
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 142
- TIME [fs] = 14.200000
- CONSERVED QUANTITY [hartree] = -0.135095881867E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.34
- ENERGY DRIFT PER ATOM [K] = 0.174674631983E+05 0.917570662091E+04
- POTENTIAL ENERGY[hartree] = -0.203601331541E+02 -0.190532777136E+02
- KINETIC ENERGY [hartree] = 0.205840504025E+00 0.148549091672E+01
- TEMPERATURE [K] = 21666.404 156360.124
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.07576341 -20.3762344873 -2.04E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74941901 -20.4821918045 -1.06E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.68342433 -20.5324779767 -5.03E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.78059783 -20.5695328565 -3.71E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.72936477 -20.5844863707 -1.50E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.77494156 -20.5993292156 -1.48E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.76051728 -20.6009283165 -1.60E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.77584302 -20.6082847995 -7.36E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.77346166 -20.6054125252 2.87E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.77766597 -20.6105389948 -5.13E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.77799944 -20.6063618046 4.18E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.77882732 -20.6109322717 -4.57E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.77938547 -20.6064414230 4.49E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.77939670 -20.6109165384 -4.48E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.77974386 -20.6063775010 4.54E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.77964187 -20.6108573552 -4.48E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.77981131 -20.6063246828 4.53E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.77973889 -20.6108194523 -4.49E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.77981196 -20.6062969698 4.52E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.77977490 -20.6108011840 -4.50E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.77980394 -20.6062847676 4.52E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.77978757 -20.6107935106 -4.51E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.77979842 -20.6062799275 4.51E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.77979181 -20.6107905660 -4.51E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.77979566 -20.6062781498 4.51E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.77979316 -20.6107895135 -4.51E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.77979447 -20.6062775380 4.51E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.77979358 -20.6107891602 -4.51E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.77979400 -20.6062773401 4.51E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.77979370 -20.6107890488 -4.51E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.77979383 -20.6062772801 4.51E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.77979373 -20.6107890160 -4.51E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.77979377 -20.6062772633 4.51E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.77979374 -20.6107890071 -4.51E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.77979375 -20.6062772589 4.51E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.77979374 -20.6107890049 -4.51E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.77979375 -20.6062772580 4.51E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.77979374 -20.6107890045 -4.51E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.77979374 -20.6062772579 4.51E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.77979374 -20.6107890045 -4.51E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.77979374 -20.6062772579 4.51E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.77979374 -20.6107890045 -4.51E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.77979374 -20.6062772579 4.51E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.77979374 -20.6107890045 -4.51E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.77979374 -20.6062772579 4.51E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.77979374 -20.6107890045 -4.51E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.77979374 -20.6062772579 4.51E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.77979374 -20.6107890045 -4.51E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.77979374 -20.6062772579 4.51E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.77979374 -20.6107890045 -4.51E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0337360201 -0.0337360201
- Core density on regular grids: 7.7018173424 -0.2981826576
- Total charge density on r-space grids: -0.3319186777
- Total charge density g-space grids: -0.3319186777
-
- Overlap energy of the core charge distribution: 0.00000000000229
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.88305774255804
- Hartree energy: 14.33948530135086
- Exchange-correlation energy: -4.00044150247895
-
- Total energy: -20.61078900448260
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.360123848786166
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -11.32879849 12.01882266 -5.05692771
- 2 2 H -1.04810492 0.88368332 0.22926131
- 3 2 H 0.81117516 -0.37811505 0.08005951
- SUM OF ATOMIC FORCES -11.56572825 12.52439092 -4.74760689 17.69650273
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 143
- TIME [fs] = 14.300000
- CONSERVED QUANTITY [hartree] = -0.135924077269E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.35
- ENERGY DRIFT PER ATOM [K] = 0.875002615300E+04 0.917272983442E+04
- POTENTIAL ENERGY[hartree] = -0.203601238488E+02 -0.190624164978E+02
- KINETIC ENERGY [hartree] = 0.117958030557E+00 0.147592774968E+01
- TEMPERATURE [K] = 12416.052 155353.522
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.98247895 -20.4877542350 -2.05E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.76605794 -20.5683786766 -8.06E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.69726605 -20.6099165752 -4.15E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.76282063 -20.6435379315 -3.36E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.70251107 -20.6583545520 -1.48E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.73997887 -20.6729855167 -1.46E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.71775676 -20.6762758603 -3.29E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.73264874 -20.6836200167 -7.34E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.72566560 -20.6824891304 1.13E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.73099775 -20.6872114123 -4.72E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.72908329 -20.6844998374 2.71E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.73083848 -20.6883364443 -3.84E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.73043240 -20.6850958764 3.24E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.73095406 -20.6886544077 -3.56E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.73092983 -20.6852498490 3.40E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.73106131 -20.6887294027 -3.48E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.73110198 -20.6852791757 3.45E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.73112388 -20.6887398873 -3.46E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.73115756 -20.6852791982 3.46E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.73115481 -20.6887371435 -3.46E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.73117395 -20.6852751663 3.46E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.73116876 -20.6887337036 -3.46E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.73117813 -20.6852722341 3.46E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.73117467 -20.6887315825 -3.46E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.73117888 -20.6852706591 3.46E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.73117707 -20.6887305151 -3.46E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.73117885 -20.6852699182 3.46E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.73117800 -20.6887300313 -3.46E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.73117872 -20.6852695965 3.46E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.73117835 -20.6887298265 -3.46E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.73117863 -20.6852694645 3.46E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.73117848 -20.6887297442 -3.46E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.73117858 -20.6852694127 3.46E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.73117852 -20.6887297124 -3.46E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.73117856 -20.6852693932 3.46E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.73117854 -20.6887297006 -3.46E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.73117855 -20.6852693861 3.46E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.73117854 -20.6887296964 -3.46E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.73117855 -20.6852693836 3.46E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.73117854 -20.6887296949 -3.46E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.73117854 -20.6852693828 3.46E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.73117854 -20.6887296944 -3.46E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.73117854 -20.6852693825 3.46E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.73117854 -20.6887296943 -3.46E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.73117854 -20.6852693824 3.46E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.73117854 -20.6887296942 -3.46E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.73117854 -20.6852693824 3.46E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.73117854 -20.6887296942 -3.46E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.73117854 -20.6852693824 3.46E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.73117854 -20.6887296942 -3.46E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0336979202 -0.0336979202
- Core density on regular grids: 7.7039448953 -0.2960551047
- Total charge density on r-space grids: -0.3297530249
- Total charge density g-space grids: -0.3297530249
-
- Overlap energy of the core charge distribution: 0.00000000000488
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.83780391564310
- Hartree energy: 14.30666934305013
- Exchange-correlation energy: -4.00031240698159
-
- Total energy: -20.68872969419832
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.472122505344423
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -11.04520621 11.38142432 -5.01357796
- 2 2 H -0.89499017 0.31740719 0.73808460
- 3 2 H 1.11265891 -0.10897379 0.34248427
- SUM OF ATOMIC FORCES -10.82753747 11.58985773 -3.93300909 16.34101986
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 144
- TIME [fs] = 14.400000
- CONSERVED QUANTITY [hartree] = -0.136373874219E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.43 0.35
- ENERGY DRIFT PER ATOM [K] = 0.401554369870E+04 0.913691604181E+04
- POTENTIAL ENERGY[hartree] = -0.204721225053E+02 -0.190722061229E+02
- KINETIC ENERGY [hartree] = 0.180361505966E+00 0.146693076188E+01
- TEMPERATURE [K] = 18984.530 154406.515
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.98675520 -20.6843424286 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.76338903 -20.7647435443 -8.04E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.69350243 -20.8066925037 -4.19E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.76192533 -20.8406407523 -3.39E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.69817591 -20.8557698366 -1.51E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.73659251 -20.8705635314 -1.48E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.71309376 -20.8740637188 -3.50E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.72822006 -20.8814648502 -7.40E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.72078578 -20.8804799767 9.85E-04
- 10 P_Mix/Diag. 0.40E+00 0.0 0.72620124 -20.8851976180 -4.72E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.72411892 -20.8825933797 2.60E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.72591687 -20.8863916793 -3.80E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.72544865 -20.8832370535 3.15E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.72599330 -20.8867404891 -3.50E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.72594767 -20.8834112225 3.33E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.72609045 -20.8868280626 -3.42E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.72612483 -20.8834483281 3.38E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.72615169 -20.8868431776 -3.39E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.72618416 -20.8834510148 3.39E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.72618333 -20.8868419211 -3.39E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.72620266 -20.8834477433 3.39E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.72619809 -20.8868388545 -3.39E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.72620786 -20.8834449490 3.39E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.72620456 -20.8868367690 -3.39E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.72620906 -20.8834433492 3.39E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.72620725 -20.8868356631 -3.39E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.72620921 -20.8834425631 3.39E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.72620834 -20.8868351413 -3.39E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.72620915 -20.8834422086 3.39E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.72620876 -20.8868349122 -3.39E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.72620909 -20.8834420578 3.39E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.72620892 -20.8868348166 -3.39E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.72620905 -20.8834419964 3.39E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.72620898 -20.8868347783 -3.39E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.72620902 -20.8834419723 3.39E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.72620900 -20.8868347635 -3.39E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.72620902 -20.8834419632 3.39E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.72620900 -20.8868347580 -3.39E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.72620901 -20.8834419598 3.39E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.72620901 -20.8868347560 -3.39E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.72620901 -20.8834419586 3.39E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.72620901 -20.8868347552 -3.39E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.72620901 -20.8834419582 3.39E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.72620901 -20.8868347550 -3.39E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.72620901 -20.8834419581 3.39E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.72620901 -20.8868347549 -3.39E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.72620901 -20.8834419580 3.39E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.72620901 -20.8868347549 -3.39E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.72620901 -20.8834419580 3.39E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.72620901 -20.8868347549 -3.39E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0342571490 -0.0342571490
- Core density on regular grids: 7.7058414709 -0.2941585291
- Total charge density on r-space grids: -0.3284156781
- Total charge density g-space grids: -0.3284156781
-
- Overlap energy of the core charge distribution: 0.00000000000846
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82600004590748
- Hartree energy: 14.12408793939069
- Exchange-correlation energy: -4.00403219428671
-
- Total energy: -20.88683475489491
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.672157879496829
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -9.85868561 9.53073693 -4.14525769
- 2 2 H -0.58516298 -0.35853709 1.03996512
- 3 2 H 1.24267697 0.21449909 0.54263975
- SUM OF ATOMIC FORCES -9.20117163 9.38669893 -2.56265282 13.39174617
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 145
- TIME [fs] = 14.500000
- CONSERVED QUANTITY [hartree] = -0.136452953836E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.50 0.35
- ENERGY DRIFT PER ATOM [K] = 0.318316575987E+04 0.909585569504E+04
- POTENTIAL ENERGY[hartree] = -0.206721578795E+02 -0.190832402729E+02
- KINETIC ENERGY [hartree] = 0.364138218078E+00 0.145932529606E+01
- TEMPERATURE [K] = 38328.539 153605.977
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.05632926 -20.8983077811 -2.09E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.76680892 -20.9998934078 -1.02E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.66667875 -21.0501848548 -5.03E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.76117097 -21.0878231367 -3.76E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.70081205 -21.1039147597 -1.61E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.74559409 -21.1192903777 -1.54E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.72750560 -21.1219658190 -2.68E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.74293428 -21.1294748049 -7.51E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.73918402 -21.1274217971 2.05E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.74376691 -21.1323959830 -4.97E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.74362187 -21.1288358135 3.56E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.74473162 -21.1330841139 -4.25E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.74515374 -21.1291000703 3.98E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.74530803 -21.1331770586 -4.08E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.74563520 -21.1290965620 4.08E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.74559055 -21.1331499977 -4.05E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.74576952 -21.1290582518 4.09E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.74571535 -21.1331180726 -4.06E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.74579996 -21.1290313436 4.09E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.74576680 -21.1330989032 -4.07E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.74580350 -21.1290172716 4.08E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.74578694 -21.1330894981 -4.07E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.74580191 -21.1290108306 4.08E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.74579447 -21.1330853505 -4.07E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.74580030 -21.1290081148 4.08E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.74579718 -21.1330836467 -4.08E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.74579935 -21.1290070362 4.08E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.74579812 -21.1330829839 -4.08E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.74579890 -21.1290066282 4.08E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.74579843 -21.1330827378 -4.08E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.74579870 -21.1290064805 4.08E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.74579853 -21.1330826501 -4.08E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.74579862 -21.1290064292 4.08E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.74579856 -21.1330826202 -4.08E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.74579859 -21.1290064122 4.08E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.74579857 -21.1330826105 -4.08E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.74579857 -21.1290064068 4.08E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.74579857 -21.1330826075 -4.08E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.74579857 -21.1290064052 4.08E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.74579857 -21.1330826066 -4.08E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.74579857 -21.1290064047 4.08E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.74579857 -21.1330826064 -4.08E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.74579857 -21.1290064046 4.08E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.74579857 -21.1330826063 -4.08E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.74579857 -21.1290064046 4.08E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.74579857 -21.1330826063 -4.08E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.74579857 -21.1290064046 4.08E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.74579857 -21.1330826063 -4.08E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.74579857 -21.1290064046 4.08E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.74579857 -21.1330826063 -4.08E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0353421221 -0.0353421221
- Core density on regular grids: 7.7054396504 -0.2945603496
- Total charge density on r-space grids: -0.3299024717
- Total charge density g-space grids: -0.3299024717
-
- Overlap energy of the core charge distribution: 0.00000000001052
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.83897053194591
- Hartree energy: 13.86948979270817
- Exchange-correlation energy: -4.00865238504671
-
- Total energy: -21.13308260629694
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.897980131160580
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -7.63698739 6.28296899 -2.69139458
- 2 2 H -0.09872534 -0.90248477 1.18212300
- 3 2 H 1.24689367 0.48663138 0.62359700
- SUM OF ATOMIC FORCES -6.48881906 5.86711560 -0.88567458 8.79273779
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 146
- TIME [fs] = 14.600000
- CONSERVED QUANTITY [hartree] = -0.136281116299E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.35
- ENERGY DRIFT PER ATOM [K] = 0.499189702207E+04 0.906774638906E+04
- POTENTIAL ENERGY[hartree] = -0.208979801312E+02 -0.190956699980E+02
- KINETIC ENERGY [hartree] = 0.592555662730E+00 0.145338851775E+01
- TEMPERATURE [K] = 62371.352 152981.082
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.08577384 -21.0555725307 -2.11E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.77073758 -21.1830965968 -1.28E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.62799395 -21.2427392332 -5.96E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.74427439 -21.2844328038 -4.17E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.69679439 -21.3010856772 -1.67E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.74450303 -21.3169532266 -1.59E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.73712256 -21.3179901895 -1.04E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.75090879 -21.3256546279 -7.66E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.75280572 -21.3217812483 3.87E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.75556781 -21.3272894981 -5.51E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.75787749 -21.3221598618 5.13E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.75790818 -21.3272762592 -5.12E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.75925456 -21.3219337813 5.34E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.75890990 -21.3270602491 -5.13E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.75953969 -21.3217334667 5.33E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.75929852 -21.3269158550 -5.18E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.75956018 -21.3216262285 5.29E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.75943862 -21.3268450617 -5.22E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.75953890 -21.3215785165 5.27E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.75948605 -21.3268150236 -5.24E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.75952213 -21.3215594549 5.26E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.75950118 -21.3268034081 -5.24E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.75951347 -21.3215524090 5.25E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.75950572 -21.3267992253 -5.25E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.75950969 -21.3215499674 5.25E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.75950698 -21.3267978095 -5.25E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.75950821 -21.3215491705 5.25E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.75950731 -21.3267973580 -5.25E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.75950766 -21.3215489257 5.25E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.75950738 -21.3267972228 -5.25E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.75950748 -21.3215488555 5.25E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3267971852 -5.25E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.75950741 -21.3215488370 5.25E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3267971756 -5.25E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.75950740 -21.3215488327 5.25E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3267971736 -5.25E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3215488319 5.25E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3267971732 -5.25E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3215488318 5.25E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3267971732 -5.25E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3215488319 5.25E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3267971732 -5.25E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3215488319 5.25E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3267971733 -5.25E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3215488319 5.25E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3267971733 -5.25E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3215488319 5.25E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3267971733 -5.25E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3215488319 5.25E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.75950739 -21.3267971733 -5.25E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0363889345 -0.0363889345
- Core density on regular grids: 7.7003487594 -0.2996512406
- Total charge density on r-space grids: -0.3360401751
- Total charge density g-space grids: -0.3360401751
-
- Overlap energy of the core charge distribution: 0.00000000000877
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.86383988601155
- Hartree energy: 13.65331153811282
- Exchange-correlation energy: -4.01105805148106
-
- Total energy: -21.32679717326275
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -21.061290685245826
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -4.29859969 1.91118422 -0.94423598
- 2 2 H 0.45119245 -1.19762551 1.16678395
- 3 2 H 1.10071208 0.62392134 0.56433729
- SUM OF ATOMIC FORCES -2.74669517 1.33748006 0.78688526 3.15473860
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 147
- TIME [fs] = 14.700000
- CONSERVED QUANTITY [hartree] = -0.135993416375E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.42 0.35
- ENERGY DRIFT PER ATOM [K] = 0.802017509873E+04 0.906062005375E+04
- POTENTIAL ENERGY[hartree] = -0.210612906852E+02 -0.191090415673E+02
- KINETIC ENERGY [hartree] = 0.763969750590E+00 0.144869859417E+01
- TEMPERATURE [K] = 80414.093 152487.429
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.05467315 -21.0783728849 -2.11E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.79945535 -21.2295163094 -1.51E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.59179063 -21.2967183050 -6.72E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.73071193 -21.3413925354 -4.47E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.69756328 -21.3576383526 -1.62E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.74567440 -21.3735865848 -1.59E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.75024407 -21.3722645030 1.32E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.76166223 -21.3801267387 -7.86E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.76839396 -21.3739858431 6.14E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.76934525 -21.3803184259 -6.33E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.77314243 -21.3733269820 6.99E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.77233032 -21.3796681920 -6.34E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.77398562 -21.3727140256 6.95E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.77335294 -21.3792366100 -6.52E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.77398077 -21.3724025244 6.83E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.77367052 -21.3790376381 -6.64E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.77388689 -21.3722744066 6.76E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.77376058 -21.3789599682 -6.69E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.77382971 -21.3722278488 6.73E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.77378376 -21.3789327482 -6.70E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.77380447 -21.3722123984 6.72E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.77378907 -21.3789239761 -6.71E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.77379493 -21.3722076481 6.72E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.77379010 -21.3789213488 -6.71E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.77379168 -21.3722062867 6.72E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.77379025 -21.3789206143 -6.71E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.77379067 -21.3722059222 6.71E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.77379026 -21.3789204222 -6.71E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.77379038 -21.3722058307 6.71E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.77379026 -21.3789203750 -6.71E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.77379030 -21.3722058089 6.71E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3789203639 -6.71E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.77379028 -21.3722058038 6.71E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3789203612 -6.71E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3722058024 6.71E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3789203604 -6.71E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3722058019 6.71E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3789203601 -6.71E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3722058017 6.71E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3789203600 -6.71E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3722058016 6.71E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3789203599 -6.71E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3722058016 6.71E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3789203599 -6.71E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3722058016 6.71E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3789203599 -6.71E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3722058016 6.71E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3789203599 -6.71E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3722058016 6.71E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.77379027 -21.3789203599 -6.71E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0366401543 -0.0366401543
- Core density on regular grids: 7.6908964551 -0.3091035449
- Total charge density on r-space grids: -0.3457436992
- Total charge density g-space grids: -0.3457436992
-
- Overlap energy of the core charge distribution: 0.00000000000490
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.90053190947721
- Hartree energy: 13.56424115473664
- Exchange-correlation energy: -4.01080287816584
-
- Total energy: -21.37892035986192
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -21.077213582062068
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -0.05341600 -2.70619224 0.85614807
- 2 2 H 0.85184331 -1.26858287 0.91642500
- 3 2 H 0.74214578 0.61806352 0.38803028
- SUM OF ATOMIC FORCES 1.54057310 -3.35671159 2.16060335 4.27891166
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 148
- TIME [fs] = 14.800000
- CONSERVED QUANTITY [hartree] = -0.135603992063E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.49 0.35
- ENERGY DRIFT PER ATOM [K] = 0.121191859270E+05 0.908128603938E+04
- POTENTIAL ENERGY[hartree] = -0.210772135821E+02 -0.191223400268E+02
- KINETIC ENERGY [hartree] = 0.795020876946E+00 0.144428185283E+01
- TEMPERATURE [K] = 83682.479 152022.531
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.11526944 -20.9217333519 -2.09E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.80344868 -21.1053521802 -1.84E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.56869528 -21.1823208589 -7.70E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.75269334 -21.2302020657 -4.79E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.72992329 -21.2461464951 -1.59E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.78839109 -21.2615988934 -1.55E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.80207300 -21.2574532977 4.15E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.81289772 -21.2651524045 -7.70E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.82317075 -21.2564889940 8.66E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.82234491 -21.2635640699 -7.08E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.82708713 -21.2546539142 8.91E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.82537592 -21.2622337441 -7.58E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.82716239 -21.2536720037 8.56E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.82623472 -21.2616118046 -7.94E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.82682889 -21.2532780393 8.33E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.82645289 -21.2613775581 -8.10E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.82663397 -21.2531420758 8.24E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.82650278 -21.2612998719 -8.16E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.82655467 -21.2530996527 8.20E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.82651316 -21.2612763067 -8.18E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.82652754 -21.2530873549 8.19E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.82651527 -21.2612696072 -8.18E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.82651927 -21.2530839639 8.19E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.82651579 -21.2612677768 -8.18E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.82651697 -21.2530830467 8.18E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.82651599 -21.2612672790 -8.18E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.82651637 -21.2530827922 8.18E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.82651609 -21.2612671374 -8.18E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.82651622 -21.2530827158 8.18E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.82651613 -21.2612670932 -8.18E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.82651618 -21.2530826902 8.18E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.82651615 -21.2612670778 -8.18E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2530826807 8.18E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.82651616 -21.2612670720 -8.18E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2530826771 8.18E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.82651616 -21.2612670697 -8.18E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2530826756 8.18E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2612670688 -8.18E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2530826751 8.18E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2612670685 -8.18E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2530826749 8.18E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2612670684 -8.18E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2530826748 8.18E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2612670683 -8.18E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2530826747 8.18E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2612670683 -8.18E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2530826747 8.18E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2612670683 -8.18E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2530826747 8.18E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.82651617 -21.2612670683 -8.18E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0358894928 -0.0358894928
- Core density on regular grids: 7.6823540683 -0.3176459317
- Total charge density on r-space grids: -0.3535354245
- Total charge density g-space grids: -0.3535354245
-
- Overlap energy of the core charge distribution: 0.00000000000198
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.95148024457286
- Hartree energy: 13.62902817361137
- Exchange-correlation energy: -4.00888494055737
-
- Total energy: -21.26126706828600
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.917508319925641
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 4.26867086 -6.65928130 2.57167762
- 2 2 H 1.01096333 -1.15430875 0.39069472
- 3 2 H 0.19074377 0.51352832 0.15107127
- SUM OF ATOMIC FORCES 5.47037796 -7.30006173 3.11344360 9.63895572
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 149
- TIME [fs] = 14.900000
- CONSERVED QUANTITY [hartree] = -0.135074264273E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.42 0.35
- ENERGY DRIFT PER ATOM [K] = 0.176950061387E+05 0.913909624139E+04
- POTENTIAL ENERGY[hartree] = -0.209175083199E+02 -0.191343881362E+02
- KINETIC ENERGY [hartree] = 0.665899274416E+00 0.143905780868E+01
- TEMPERATURE [K] = 70091.370 151472.658
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.33321106 -20.6383266962 -2.06E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.72098238 -20.8653334130 -2.27E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.55960055 -20.9545362590 -8.92E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.78914522 -21.0060902005 -5.16E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.78812225 -21.0223162556 -1.62E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.86738606 -21.0364228556 -1.41E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.88887674 -21.0291602330 7.26E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.89820914 -21.0359640530 -6.80E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.91257653 -21.0247397980 1.12E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.90824755 -21.0321503342 -7.41E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.91458910 -21.0215236945 1.06E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.91122986 -21.0300461681 -8.52E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.91351372 -21.0201456976 9.90E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.91204662 -21.0292228179 -9.08E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.91277958 -21.0196651345 9.56E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.91226080 -21.0289487925 -9.28E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.91248117 -21.0195156480 9.43E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.91231757 -21.0288657601 -9.35E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.91238226 -21.0194720925 9.39E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.91233384 -21.0288418263 -9.37E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.91235315 -21.0194597005 9.38E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.91233911 -21.0288349844 -9.38E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.91234518 -21.0194561052 9.38E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.91234102 -21.0288329604 -9.38E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.91234305 -21.0194549996 9.38E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.91234175 -21.0288323206 -9.38E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.91234247 -21.0194546331 9.38E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.91234203 -21.0288321032 -9.38E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.91234229 -21.0194545036 9.38E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.91234213 -21.0288320252 -9.38E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.91234223 -21.0194544562 9.38E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.91234218 -21.0288319964 -9.38E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.91234221 -21.0194544386 9.38E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.91234219 -21.0288319858 -9.38E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0194544321 9.38E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0288319818 -9.38E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0194544297 9.38E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0288319804 -9.38E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0194544288 9.38E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0288319798 -9.38E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0194544285 9.38E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0288319797 -9.38E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0194544284 9.38E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0288319796 -9.38E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0194544283 9.38E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0288319796 -9.38E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0194544283 9.38E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0288319796 -9.38E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0194544283 9.38E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.91234220 -21.0288319796 -9.38E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0347685155 -0.0347685155
- Core density on regular grids: 7.6813576025 -0.3186423975
- Total charge density on r-space grids: -0.3534109130
- Total charge density g-space grids: -0.3534109130
-
- Overlap energy of the core charge distribution: 0.00000000000066
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.01383553822754
- Hartree energy: 13.79676392323196
- Exchange-correlation energy: -4.00654089509909
-
- Total energy: -21.02883197955376
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.639231630741296
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 7.61695475 -9.47651535 4.03727053
- 2 2 H 0.98122545 -0.85607709 -0.25325096
- 3 2 H -0.39346912 0.34828308 -0.09542548
- SUM OF ATOMIC FORCES 8.20471108 -9.98430936 3.68859408 13.43910129
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 150
- TIME [fs] = 15.000000
- CONSERVED QUANTITY [hartree] = -0.134415458157E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.35
- ENERGY DRIFT PER ATOM [K] = 0.246294817795E+05 0.924236547831E+04
- POTENTIAL ENERGY[hartree] = -0.206392316307E+02 -0.191444204261E+02
- KINETIC ENERGY [hartree] = 0.436596484594E+00 0.143237473319E+01
- TEMPERATURE [K] = 45955.367 150769.209
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.51285778 -20.3518879009 -2.04E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.71680517 -20.6237702596 -2.72E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.53231563 -20.7242463695 -1.00E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.81972444 -20.7791887295 -5.49E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.83726136 -20.7959111244 -1.67E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.93776023 -20.8079928815 -1.21E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.96807660 -20.7975975349 1.04E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.97257674 -20.8029602734 -5.36E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.99181439 -20.7895143844 1.34E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.98263611 -20.7968794895 -7.37E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.99095369 -20.7850043341 1.19E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.98574432 -20.7940789450 -9.07E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.98867185 -20.7832913076 1.08E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.98668107 -20.7930876859 -9.80E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.98761150 -20.7827364946 1.04E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.98696273 -20.7927766597 -1.00E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.98724673 -20.7825696567 1.02E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.98705017 -20.7926840087 -1.01E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.98713727 -20.7825204371 1.02E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.98707874 -20.7926564691 -1.01E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.98710643 -20.7825055596 1.02E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.98708854 -20.7926479860 -1.01E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.98709779 -20.7825008247 1.01E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.98709203 -20.7926452265 -1.01E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.98709525 -20.7824992311 1.01E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.98709329 -20.7926442816 -1.01E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.98709444 -20.7824986717 1.01E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.98709375 -20.7926439467 -1.01E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.98709417 -20.7824984708 1.01E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.98709392 -20.7926438259 -1.01E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.98709407 -20.7824983980 1.01E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.98709398 -20.7926437822 -1.01E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.98709403 -20.7824983716 1.01E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.98709400 -20.7926437664 -1.01E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.98709402 -20.7824983620 1.01E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.98709401 -20.7926437606 -1.01E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.98709401 -20.7824983586 1.01E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.98709401 -20.7926437586 -1.01E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.98709401 -20.7824983573 1.01E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.98709401 -20.7926437578 -1.01E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.98709401 -20.7824983569 1.01E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.98709401 -20.7926437576 -1.01E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.98709401 -20.7824983567 1.01E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.98709401 -20.7926437575 -1.01E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.98709401 -20.7824983567 1.01E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.98709401 -20.7926437574 -1.01E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.98709401 -20.7824983567 1.01E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.98709401 -20.7926437574 -1.01E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.98709401 -20.7824983567 1.01E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.98709401 -20.7926437574 -1.01E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0340525623 -0.0340525623
- Core density on regular grids: 7.6888200150 -0.3111799850
- Total charge density on r-space grids: -0.3452325473
- Total charge density g-space grids: -0.3452325473
-
- Overlap energy of the core charge distribution: 0.00000000000022
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.07796016933896
- Hartree energy: 13.96721622745216
- Exchange-correlation energy: -4.00492960828248
-
- Total energy: -20.79264375740598
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.357944910946571
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 9.61849884 -11.05174499 4.93019910
- 2 2 H 0.80834833 -0.35785754 -0.76287499
- 3 2 H -0.83501700 0.12833775 -0.31968838
- SUM OF ATOMIC FORCES 9.59183018 -11.28126478 3.84763573 15.29949156
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 151
- TIME [fs] = 15.100000
- CONSERVED QUANTITY [hartree] = -0.133717151381E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.49 0.35
- ENERGY DRIFT PER ATOM [K] = 0.319797343233E+05 0.939294407993E+04
- POTENTIAL ENERGY[hartree] = -0.203579449109E+02 -0.191524570121E+02
- KINETIC ENERGY [hartree] = 0.215184939593E+00 0.142431387363E+01
- TEMPERATURE [K] = 22649.983 149920.737
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.59881726 -20.1752645800 -2.02E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.69771048 -20.4831816569 -3.08E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.49635629 -20.5915394886 -1.08E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.84165383 -20.6489818185 -5.74E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.86867342 -20.6659262508 -1.69E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.97754205 -20.6760143421 -1.01E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 1.01801361 -20.6631792550 1.28E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 1.01436767 -20.6671815601 -4.00E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 1.03847036 -20.6523504055 1.48E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 1.02493572 -20.6594903072 -7.14E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 1.03488092 -20.6470099729 1.25E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 1.02838091 -20.6562663961 -9.26E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 1.03178452 -20.6451065321 1.12E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 1.02948652 -20.6551816879 -1.01E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 1.03056037 -20.6445081445 1.07E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 1.02983830 -20.6548472841 -1.03E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 1.03017091 -20.6443276951 1.05E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 1.02995218 -20.6547462032 -1.04E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 1.03005739 -20.6442727146 1.05E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 1.02999020 -20.6547149278 -1.04E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 1.03002482 -20.6442552709 1.05E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 1.03000329 -20.6547048104 -1.04E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 1.03001513 -20.6442494650 1.05E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 1.03000790 -20.6547013883 -1.05E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 1.03001206 -20.6442474569 1.05E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 1.03000954 -20.6547001929 -1.05E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 1.03001103 -20.6442467460 1.05E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 1.03001013 -20.6546997677 -1.05E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 1.03001067 -20.6442464915 1.05E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 1.03001034 -20.6546996153 -1.05E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 1.03001054 -20.6442464001 1.05E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 1.03001042 -20.6546995605 -1.05E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 1.03001049 -20.6442463672 1.05E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 1.03001045 -20.6546995408 -1.05E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 1.03001047 -20.6442463553 1.05E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 1.03001046 -20.6546995337 -1.05E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 1.03001047 -20.6442463511 1.05E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 1.03001046 -20.6546995312 -1.05E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 1.03001046 -20.6442463495 1.05E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 1.03001046 -20.6546995303 -1.05E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 1.03001046 -20.6442463490 1.05E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 1.03001046 -20.6546995299 -1.05E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 1.03001046 -20.6442463488 1.05E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 1.03001046 -20.6546995298 -1.05E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 1.03001046 -20.6442463487 1.05E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 1.03001046 -20.6546995298 -1.05E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 1.03001046 -20.6442463487 1.05E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 1.03001046 -20.6546995298 -1.05E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 1.03001046 -20.6442463487 1.05E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 1.03001046 -20.6546995298 -1.05E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0340014580 -0.0340014580
- Core density on regular grids: 7.6999921876 -0.3000078124
- Total charge density on r-space grids: -0.3340092704
- Total charge density g-space grids: -0.3340092704
-
- Overlap energy of the core charge distribution: 0.00000000000009
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.12969470606152
- Hartree energy: 14.05325250274269
- Exchange-correlation energy: -4.00475619264015
-
- Total energy: -20.65469952975069
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.180860073203704
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 10.48647333 -11.47761797 4.95787073
- 2 2 H 0.48594121 0.25655483 -1.05120377
- 3 2 H -1.08387964 -0.13124719 -0.48868829
- SUM OF ATOMIC FORCES 9.88853490 -11.35231032 3.41797867 15.43828522
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 152
- TIME [fs] = 15.200000
- CONSERVED QUANTITY [hartree] = -0.133094453011E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.35
- ENERGY DRIFT PER ATOM [K] = 0.385341462843E+05 0.958466251549E+04
- POTENTIAL ENERGY[hartree] = -0.201808600732E+02 -0.191592228217E+02
- KINETIC ENERGY [hartree] = 0.956597294897E-01 0.141557272794E+01
- TEMPERATURE [K] = 10068.972 149000.660
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.63805598 -20.1558333992 -2.02E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.68397337 -20.4912397284 -3.35E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.46176959 -20.6054838400 -1.14E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.85246000 -20.6652424264 -5.98E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.88267678 -20.6826328696 -1.74E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.99346645 -20.6914368697 -8.80E-03
- 7 P_Mix/Diag. 0.40E+00 0.0 1.04340061 -20.6769206595 1.45E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 1.03222392 -20.6799597228 -3.04E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 1.06098181 -20.6641329013 1.58E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 1.04410144 -20.6711061841 -6.97E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 1.05552323 -20.6581621960 1.29E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 1.04807910 -20.6675481609 -9.39E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 1.05189871 -20.6560911472 1.15E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 1.04936568 -20.6663748051 -1.03E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 1.05056138 -20.6554458136 1.09E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 1.04977624 -20.6660139287 -1.06E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 1.05014846 -20.6552497843 1.08E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 1.04990930 -20.6659034957 -1.07E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 1.05002849 -20.6551889591 1.07E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 1.04995369 -20.6658686361 -1.07E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 1.04999339 -20.6551692666 1.07E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 1.04996894 -20.6658571467 -1.07E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 1.04998262 -20.6551626160 1.07E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 1.04997429 -20.6658532153 -1.07E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 1.04997911 -20.6551603006 1.07E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 1.04997619 -20.6658518364 -1.07E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 1.04997792 -20.6551594804 1.07E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 1.04997688 -20.6658513463 -1.07E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 1.04997749 -20.6551591875 1.07E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 1.04997712 -20.6658511711 -1.07E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 1.04997734 -20.6551590826 1.07E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 1.04997721 -20.6658511083 -1.07E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 1.04997729 -20.6551590449 1.07E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 1.04997724 -20.6658510857 -1.07E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 1.04997727 -20.6551590314 1.07E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 1.04997725 -20.6658510776 -1.07E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 1.04997726 -20.6551590265 1.07E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 1.04997726 -20.6658510747 -1.07E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 1.04997726 -20.6551590248 1.07E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 1.04997726 -20.6658510737 -1.07E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 1.04997726 -20.6551590241 1.07E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 1.04997726 -20.6658510733 -1.07E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 1.04997726 -20.6551590239 1.07E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 1.04997726 -20.6658510731 -1.07E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 1.04997726 -20.6551590238 1.07E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 1.04997726 -20.6658510731 -1.07E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 1.04997726 -20.6551590238 1.07E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 1.04997726 -20.6658510731 -1.07E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 1.04997726 -20.6551590238 1.07E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 1.04997726 -20.6658510731 -1.07E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0345117789 -0.0345117789
- Core density on regular grids: 7.7084235609 -0.2915764391
- Total charge density on r-space grids: -0.3260882180
- Total charge density g-space grids: -0.3260882180
-
- Overlap energy of the core charge distribution: 0.00000000000005
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.15921543360023
- Hartree energy: 14.01390196589932
- Exchange-correlation energy: -4.00607792664696
-
- Total energy: -20.66585107306220
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.161803067842495
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 10.46907480 -10.83058517 4.06477124
- 2 2 H 0.02313533 0.79056231 -1.16774027
- 3 2 H -1.17913118 -0.37267267 -0.56570136
- SUM OF ATOMIC FORCES 9.31307896 -10.41269552 2.33132961 14.16307755
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 153
- TIME [fs] = 15.300000
- CONSERVED QUANTITY [hartree] = -0.132632033432E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.49 0.35
- ENERGY DRIFT PER ATOM [K] = 0.434014922708E+05 0.980568754657E+04
- POTENTIAL ENERGY[hartree] = -0.201618030678E+02 -0.191657756338E+02
- KINETIC ENERGY [hartree] = 0.119608856632E+00 0.140710237584E+01
- TEMPERATURE [K] = 12589.815 148109.086
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.66137925 -20.2891759378 -2.03E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.67871647 -20.6424433136 -3.53E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.43796511 -20.7613052090 -1.19E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.84531685 -20.8235919309 -6.23E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.87641204 -20.8421402291 -1.85E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.99370104 -20.8508077880 -8.67E-03
- 7 P_Mix/Diag. 0.40E+00 0.0 1.05107902 -20.8349861459 1.58E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 1.03582764 -20.8375980138 -2.61E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 1.06935989 -20.8204096382 1.72E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 1.04970473 -20.8275529165 -7.14E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 1.06286325 -20.8136478757 1.39E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 1.05440594 -20.8235327859 -9.88E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 1.05874080 -20.8113122107 1.22E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 1.05590099 -20.8222109904 -1.09E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 1.05724150 -20.8105863800 1.16E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 1.05636889 -20.8218051290 -1.12E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 1.05678262 -20.8103661095 1.14E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 1.05651818 -20.8216809420 -1.13E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 1.05665002 -20.8102977176 1.14E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 1.05656750 -20.8216416977 -1.13E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 1.05661133 -20.8102755422 1.14E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 1.05658436 -20.8216287446 -1.14E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 1.05659945 -20.8102680430 1.14E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 1.05659026 -20.8216243079 -1.14E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 1.05659558 -20.8102654305 1.14E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 1.05659236 -20.8216227515 -1.14E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 1.05659426 -20.8102645053 1.14E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 1.05659311 -20.8216221985 -1.14E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 1.05659379 -20.8102641751 1.14E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 1.05659338 -20.8216220010 -1.14E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 1.05659362 -20.8102640569 1.14E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 1.05659348 -20.8216219303 -1.14E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 1.05659356 -20.8102640145 1.14E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 1.05659351 -20.8216219049 -1.14E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 1.05659354 -20.8102639993 1.14E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 1.05659352 -20.8216218958 -1.14E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 1.05659353 -20.8102639938 1.14E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 1.05659353 -20.8216218926 -1.14E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 1.05659353 -20.8102639919 1.14E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 1.05659353 -20.8216218914 -1.14E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 1.05659353 -20.8102639911 1.14E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 1.05659353 -20.8216218910 -1.14E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 1.05659353 -20.8102639909 1.14E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 1.05659353 -20.8216218908 -1.14E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 1.05659353 -20.8102639908 1.14E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 1.05659353 -20.8216218907 -1.14E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 1.05659353 -20.8102639908 1.14E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 1.05659353 -20.8216218907 -1.14E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 1.05659353 -20.8102639908 1.14E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 1.05659353 -20.8216218907 -1.14E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0354196295 -0.0354196295
- Core density on regular grids: 7.7080543999 -0.2919456001
- Total charge density on r-space grids: -0.3273652297
- Total charge density g-space grids: -0.3273652297
-
- Overlap energy of the core charge distribution: 0.00000000000005
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.16153285728638
- Hartree energy: 13.85791094913796
- Exchange-correlation energy: -4.00817515122954
-
- Total energy: -20.82162189071999
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.299931107950304
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 9.63590333 -9.01511923 2.45395978
- 2 2 H -0.46839336 1.11311329 -1.12046064
- 3 2 H -1.14971299 -0.52701925 -0.52738161
- SUM OF ATOMIC FORCES 8.01779698 -8.42902519 0.80611752 11.66119031
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 154
- TIME [fs] = 15.400000
- CONSERVED QUANTITY [hartree] = -0.132418451646E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.50 0.35
- ENERGY DRIFT PER ATOM [K] = 0.456496160477E+05 0.100384403290E+05
- POTENTIAL ENERGY[hartree] = -0.202999311080E+02 -0.191731402797E+02
- KINETIC ENERGY [hartree] = 0.273238952444E+00 0.139973962634E+01
- TEMPERATURE [K] = 28760.645 147334.096
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.64816755 -20.5276139384 -2.05E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.68825812 -20.8800320641 -3.52E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.41732304 -21.0001526516 -1.20E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.82150099 -21.0638708350 -6.37E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.85053581 -21.0835777202 -1.97E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.97627670 -21.0934371372 -9.86E-03
- 7 P_Mix/Diag. 0.40E+00 0.0 1.03449582 -21.0772298339 1.62E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 1.02091117 -21.0803373913 -3.11E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 1.05687920 -21.0619205490 1.84E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 1.03660360 -21.0696609312 -7.74E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 1.05074940 -21.0545906715 1.51E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 1.04181479 -21.0652790999 -1.07E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 1.04641347 -21.0520306779 1.32E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 1.04339829 -21.0638290386 -1.18E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 1.04479194 -21.0512379922 1.26E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 1.04387498 -21.0633870795 -1.21E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 1.04429478 -21.0510008167 1.24E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 1.04402268 -21.0632540149 -1.23E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 1.04415364 -21.0509284950 1.23E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 1.04407070 -21.0632126926 -1.23E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 1.04411368 -21.0509053842 1.23E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 1.04408704 -21.0631992196 -1.23E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 1.04410178 -21.0508976260 1.23E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 1.04409278 -21.0631946289 -1.23E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 1.04409798 -21.0508949270 1.23E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 1.04409482 -21.0631930189 -1.23E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 1.04409668 -21.0508939698 1.23E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 1.04409556 -21.0631924461 -1.23E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 1.04409623 -21.0508936276 1.23E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 1.04409582 -21.0631922413 -1.23E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 1.04409606 -21.0508935050 1.23E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 1.04409592 -21.0631921679 -1.23E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 1.04409600 -21.0508934611 1.23E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 1.04409595 -21.0631921416 -1.23E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 1.04409598 -21.0508934453 1.23E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 1.04409596 -21.0631921322 -1.23E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 1.04409597 -21.0508934397 1.23E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 1.04409597 -21.0631921288 -1.23E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 1.04409597 -21.0508934376 1.23E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 1.04409597 -21.0631921276 -1.23E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 1.04409597 -21.0508934369 1.23E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 1.04409597 -21.0631921272 -1.23E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 1.04409597 -21.0508934367 1.23E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 1.04409597 -21.0631921270 -1.23E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 1.04409597 -21.0508934366 1.23E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 1.04409597 -21.0631921269 -1.23E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 1.04409597 -21.0508934365 1.23E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 1.04409597 -21.0631921269 -1.23E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 1.04409597 -21.0508934365 1.23E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 1.04409597 -21.0631921269 -1.23E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0364886444 -0.0364886444
- Core density on regular grids: 7.6966744980 -0.3033255020
- Total charge density on r-space grids: -0.3398141465
- Total charge density g-space grids: -0.3398141465
-
- Overlap energy of the core charge distribution: 0.00000000000008
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.13477610731983
- Hartree energy: 13.64486082745863
- Exchange-correlation energy: -4.00993851577253
-
- Total energy: -21.06319212690882
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.544267756926470
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 7.91564017 -5.90271112 0.50137461
- 2 2 H -0.81630942 1.21395023 -0.84169286
- 3 2 H -0.97613408 -0.56413869 -0.38089766
- SUM OF ATOMIC FORCES 6.12319667 -5.25289957 -0.72121592 8.09979282
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 155
- TIME [fs] = 15.500000
- CONSERVED QUANTITY [hartree] = -0.132565004870E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.35
- ENERGY DRIFT PER ATOM [K] = 0.441070229568E+05 0.102582376363E+05
- POTENTIAL ENERGY[hartree] = -0.205442677569E+02 -0.191819862635E+02
- KINETIC ENERGY [hartree] = 0.491593046991E+00 0.139388061615E+01
- TEMPERATURE [K] = 51744.207 146717.387
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.54956155 -20.7795093619 -2.08E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.70969960 -21.1021599887 -3.23E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.43534370 -21.2167625918 -1.15E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.77274790 -21.2787307448 -6.20E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.80261175 -21.2981896278 -1.95E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.91513020 -21.3100932180 -1.19E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.96803546 -21.2957050667 1.44E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.96268563 -21.3003344808 -4.63E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.99460163 -21.2825853480 1.77E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.97915462 -21.2908897327 -8.30E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.99140335 -21.2758119162 1.51E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.98392184 -21.2867744935 -1.10E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.98784455 -21.2733629159 1.34E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.98522416 -21.2853788975 -1.20E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.98637685 -21.2726007343 1.28E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.98557920 -21.2849555487 -1.24E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.98591171 -21.2723775965 1.26E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.98568221 -21.2848317921 -1.25E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.98578154 -21.2723122017 1.25E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.98571504 -21.2847949319 -1.25E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.98574673 -21.2722921277 1.25E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.98572638 -21.2847833380 -1.25E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.98573717 -21.2722855563 1.25E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.98573048 -21.2847794603 -1.25E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.98573432 -21.2722832861 1.25E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.98573199 -21.2847781037 -1.25E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.98573337 -21.2722824772 1.25E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.98573254 -21.2847776181 -1.25E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.98573304 -21.2722821858 1.25E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.98573273 -21.2847774431 -1.25E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.98573292 -21.2722820807 1.25E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.98573281 -21.2847773801 -1.25E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.98573287 -21.2722820430 1.25E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.98573283 -21.2847773575 -1.25E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.98573286 -21.2722820294 1.25E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.98573284 -21.2847773494 -1.25E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.98573285 -21.2722820246 1.25E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.98573284 -21.2847773465 -1.25E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.98573285 -21.2722820228 1.25E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.98573285 -21.2847773455 -1.25E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.98573285 -21.2722820222 1.25E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.98573285 -21.2847773451 -1.25E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.98573285 -21.2722820220 1.25E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.98573285 -21.2847773450 -1.25E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.98573285 -21.2722820219 1.25E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.98573285 -21.2847773449 -1.25E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.98573285 -21.2722820219 1.25E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.98573285 -21.2847773449 -1.25E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.98573285 -21.2722820219 1.25E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.98573285 -21.2847773449 -1.25E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0372550164 -0.0372550164
- Core density on regular grids: 7.6797877717 -0.3202122283
- Total charge density on r-space grids: -0.3574672448
- Total charge density g-space grids: -0.3574672448
-
- Overlap energy of the core charge distribution: 0.00000000000019
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.08282874310002
- Hartree energy: 13.47618290769477
- Exchange-correlation energy: -4.01089844978377
-
- Total energy: -21.28477734490363
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.797177714450193
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 5.22800403 -1.75946422 -1.39690900
- 2 2 H -0.94911084 1.12293958 -0.31769512
- 3 2 H -0.62276982 -0.49974587 -0.16608159
- SUM OF ATOMIC FORCES 3.65612337 -1.13627051 -1.88068570 4.26559814
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 156
- TIME [fs] = 15.600000
- CONSERVED QUANTITY [hartree] = -0.133118551543E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.36
- ENERGY DRIFT PER ATOM [K] = 0.382804894275E+05 0.104378674555E+05
- POTENTIAL ENERGY[hartree] = -0.207971777145E+02 -0.191923400548E+02
- KINETIC ENERGY [hartree] = 0.671948381090E+00 0.138925284541E+01
- TEMPERATURE [K] = 70728.088 146230.276
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.29695499 -20.9362952140 -2.09E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.70784845 -21.2040368348 -2.68E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.45624232 -21.3053613238 -1.01E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.70671797 -21.3621625125 -5.68E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.73065247 -21.3798930361 -1.77E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.80126764 -21.3937795176 -1.39E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.84914318 -21.3832100418 1.06E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.85319453 -21.3896752586 -6.47E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.87555953 -21.3750672879 1.46E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.86842751 -21.3833782248 -8.31E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.87653230 -21.3701786136 1.32E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.87229758 -21.3802997201 -1.01E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.87478389 -21.3682570060 1.20E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.87313669 -21.3791800046 -1.09E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.87383537 -21.3676283905 1.16E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.87330518 -21.3788277723 -1.12E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.87349369 -21.3674419795 1.14E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.87333957 -21.3787251140 -1.13E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.87339173 -21.3673889649 1.13E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.87334894 -21.3786958705 -1.13E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.87336460 -21.3673737200 1.13E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.87335257 -21.3786873018 -1.13E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.87335779 -21.3673690784 1.13E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.87335418 -21.3786846182 -1.13E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.87335606 -21.3673675510 1.13E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.87335487 -21.3786837125 -1.13E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.87335558 -21.3673670147 1.13E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.87335516 -21.3786833897 -1.13E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.87335542 -21.3673668195 1.13E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.87335526 -21.3786832718 -1.13E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.87335536 -21.3673667477 1.13E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.87335530 -21.3786832284 -1.13E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.87335534 -21.3673667214 1.13E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.87335532 -21.3786832126 -1.13E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.87335533 -21.3673667119 1.13E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.87335532 -21.3786832069 -1.13E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.87335533 -21.3673667084 1.13E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.87335533 -21.3786832048 -1.13E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.87335533 -21.3673667072 1.13E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.87335533 -21.3786832040 -1.13E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.87335533 -21.3673667067 1.13E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.87335533 -21.3786832038 -1.13E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.87335533 -21.3673667066 1.13E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.87335533 -21.3786832037 -1.13E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.87335533 -21.3673667065 1.13E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.87335533 -21.3786832036 -1.13E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.87335533 -21.3673667065 1.13E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.87335533 -21.3786832036 -1.13E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.87335533 -21.3673667065 1.13E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.87335533 -21.3786832036 -1.13E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0372700326 -0.0372700326
- Core density on regular grids: 7.6684019865 -0.3315980135
- Total charge density on r-space grids: -0.3688680461
- Total charge density g-space grids: -0.3688680461
-
- Overlap energy of the core charge distribution: 0.00000000000064
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.02090475468550
- Hartree energy: 13.44507970083743
- Exchange-correlation energy: -4.01177711324127
-
- Total energy: -21.37868320363253
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.948003032730114
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 1.56188111 2.55328778 -2.95942091
- 2 2 H -0.90551162 0.84895944 0.28319922
- 3 2 H -0.11266925 -0.36342297 0.06791740
- SUM OF ATOMIC FORCES 0.54370024 3.03882425 -2.60830428 4.04144950
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 157
- TIME [fs] = 15.700000
- CONSERVED QUANTITY [hartree] = -0.133944947247E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.36
- ENERGY DRIFT PER ATOM [K] = 0.295819956852E+05 0.105598045780E+05
- POTENTIAL ENERGY[hartree] = -0.209480030327E+02 -0.192035226216E+02
- KINETIC ENERGY [hartree] = 0.719523954561E+00 0.138498705630E+01
- TEMPERATURE [K] = 75735.808 145781.267
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.06398143 -20.9383910660 -2.09E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.85047980 -21.1436041030 -2.05E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.47625719 -21.2274574556 -8.39E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.69313959 -21.2776350583 -5.02E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.67283958 -21.2943853655 -1.68E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.72555189 -21.3095036560 -1.51E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.75342253 -21.3040151519 5.49E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.76185948 -21.3113026334 -7.29E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.77655654 -21.3012391737 1.01E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.77487953 -21.3084418735 -7.20E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.78052645 -21.2984873163 9.95E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.77860080 -21.3065445509 -8.06E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.78045081 -21.2971583819 9.39E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.77950715 -21.3057216219 -8.56E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.78004763 -21.2966529363 9.07E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.77968974 -21.3054253283 -8.77E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.77983440 -21.2964847312 8.94E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.77971668 -21.3053300848 -8.85E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.77975308 -21.2964334966 8.90E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.77971790 -21.3053017232 -8.87E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.77972691 -21.2964187715 8.88E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.77971707 -21.3052936651 -8.87E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.77971945 -21.2964146496 8.88E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.77971678 -21.3052914047 -8.88E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.77971752 -21.2964134795 8.88E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.77971679 -21.3052907511 -8.88E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.77971706 -21.2964131271 8.88E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.77971685 -21.3052905481 -8.88E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.77971696 -21.2964130111 8.88E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.77971689 -21.3052904791 -8.88E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.77971693 -21.2964129696 8.88E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.77971691 -21.3052904538 -8.88E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.77971693 -21.2964129540 8.88E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.3052904442 -8.88E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.2964129479 8.88E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.3052904405 -8.88E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.2964129456 8.88E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.3052904391 -8.88E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.2964129448 8.88E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.3052904386 -8.88E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.2964129444 8.88E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.3052904384 -8.88E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.2964129443 8.88E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.3052904383 -8.88E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.2964129443 8.88E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.3052904383 -8.88E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.2964129443 8.88E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.3052904383 -8.88E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.2964129442 8.88E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.77971692 -21.3052904383 -8.88E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0364087871 -0.0364087871
- Core density on regular grids: 7.6701908715 -0.3298091285
- Total charge density on r-space grids: -0.3662179156
- Total charge density g-space grids: -0.3662179156
-
- Overlap energy of the core charge distribution: 0.00000000000224
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.95673206230627
- Hartree energy: 13.58318884526445
- Exchange-correlation energy: -4.01232079992640
-
- Total energy: -21.30529043826828
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.948024480242573
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -2.62284987 6.20389722 -4.10332344
- 2 2 H -0.71905116 0.38531113 0.74130029
- 3 2 H 0.42721901 -0.17433735 0.28237512
- SUM OF ATOMIC FORCES -2.91468203 6.41487100 -3.07964803 7.68961464
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 158
- TIME [fs] = 15.800000
- CONSERVED QUANTITY [hartree] = -0.134884603596E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.50 0.36
- ENERGY DRIFT PER ATOM [K] = 0.196913405869E+05 0.106175991097E+05
- POTENTIAL ENERGY[hartree] = -0.209480244802E+02 -0.192145637726E+02
- KINETIC ENERGY [hartree] = 0.605889728845E+00 0.138005606056E+01
- TEMPERATURE [K] = 63774.872 145262.239
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.96960560 -20.8409003999 -2.08E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.78139093 -20.9768614251 -1.36E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.57744633 -21.0384313443 -6.16E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.69866198 -21.0804202224 -4.20E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.66230402 -21.0963487954 -1.59E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.70567569 -21.1118577918 -1.55E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.70623636 -21.1116841621 1.74E-04
- 8 P_Mix/Diag. 0.40E+00 0.0 0.71818577 -21.1192647900 -7.58E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.72276338 -21.1143320513 4.93E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.72486550 -21.1201115754 -5.78E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.72782152 -21.1141400501 5.97E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.72767106 -21.1197411983 -5.60E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.72907024 -21.1136872843 6.05E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.72870763 -21.1193934340 -5.71E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.72927753 -21.1134126428 5.98E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.72905593 -21.1192091627 -5.80E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.72926630 -21.1132861169 5.92E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.72916343 -21.1191293516 -5.84E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.72923539 -21.1132354201 5.89E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.72919380 -21.1190986056 -5.86E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.72921682 -21.1132169380 5.88E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.72920149 -21.1190877294 -5.87E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.72920841 -21.1132106904 5.88E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.72920314 -21.1190841478 -5.87E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.72920509 -21.1132087171 5.88E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.72920340 -21.1190830446 -5.87E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.72920391 -21.1132081343 5.87E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.72920340 -21.1190827271 -5.87E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.72920352 -21.1132079741 5.87E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.72920337 -21.1190826424 -5.87E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.72920340 -21.1132079335 5.87E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1190826216 -5.87E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.72920337 -21.1132079242 5.87E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1190826170 -5.87E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1132079223 5.87E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1190826162 -5.87E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1132079220 5.87E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1190826160 -5.87E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1132079219 5.87E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1190826160 -5.87E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1132079219 5.87E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1190826159 -5.87E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1132079219 5.87E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1190826159 -5.87E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1132079218 5.87E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1190826159 -5.87E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1132079218 5.87E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1190826159 -5.87E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1132079218 5.87E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.72920336 -21.1190826159 -5.87E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0350952931 -0.0350952931
- Core density on regular grids: 7.6839902666 -0.3160097334
- Total charge density on r-space grids: -0.3511050266
- Total charge density g-space grids: -0.3511050266
-
- Overlap energy of the core charge distribution: 0.00000000000678
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.88567533227506
- Hartree energy: 13.83885523108084
- Exchange-correlation energy: -4.01072263335859
-
- Total energy: -21.11908261591075
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.842382055295261
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -6.21430587 8.82085975 -4.78342452
- 2 2 H -0.38812311 -0.19502670 0.99537517
- 3 2 H 0.85190566 0.05879977 0.45317162
- SUM OF ATOMIC FORCES -5.75052332 8.68463283 -3.33487772 10.93676256
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 159
- TIME [fs] = 15.900000
- CONSERVED QUANTITY [hartree] = -0.135846936908E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.49 0.36
- ENERGY DRIFT PER ATOM [K] = 0.956199183614E+04 0.106109600702E+05
- POTENTIAL ENERGY[hartree] = -0.208423820553E+02 -0.192248016234E+02
- KINETIC ENERGY [hartree] = 0.389222066250E+00 0.137382440021E+01
- TEMPERATURE [K] = 40968.820 144606.305
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.92375358 -20.7236156598 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.73420040 -20.8054319791 -8.18E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.66465529 -20.8474751241 -4.20E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.71061232 -20.8816902436 -3.42E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.66388167 -20.8964481878 -1.48E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.69311238 -20.9113152252 -1.49E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.67699624 -20.9143458889 -3.03E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.68873658 -20.9218663978 -7.52E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.68418418 -20.9204370245 1.43E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.68835897 -20.9253543047 -4.92E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.68737239 -20.9223513165 3.00E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.68872222 -20.9264085770 -4.06E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.68865956 -20.9228893621 3.52E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.68904706 -20.9266861880 -3.80E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.68914651 -20.9230122485 3.67E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.68923646 -20.9267401200 -3.73E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.68932065 -20.9230259477 3.71E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.68933071 -20.9267401818 -3.71E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.68937944 -20.9230184397 3.72E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.68937367 -20.9267324703 -3.71E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.68939797 -20.9230108932 3.72E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.68939213 -20.9267267317 -3.72E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.68940326 -20.9230063636 3.72E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.68939972 -20.9267235740 -3.72E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.68940453 -20.9230040796 3.72E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.68940273 -20.9267220499 -3.72E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.68940472 -20.9230030312 3.72E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.68940388 -20.9267213693 -3.72E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.68940468 -20.9230025788 3.72E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.68940431 -20.9267210816 -3.72E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.68940462 -20.9230023925 3.72E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.68940446 -20.9267209650 -3.72E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.68940458 -20.9230023186 3.72E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.68940452 -20.9267209194 -3.72E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.68940456 -20.9230022903 3.72E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.68940453 -20.9267209021 -3.72E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.68940455 -20.9230022798 3.72E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.68940454 -20.9267208958 -3.72E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.68940455 -20.9230022760 3.72E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.68940454 -20.9267208935 -3.72E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.68940454 -20.9230022747 3.72E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.68940454 -20.9267208928 -3.72E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.68940454 -20.9230022742 3.72E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.68940454 -20.9267208925 -3.72E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.68940454 -20.9230022741 3.72E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.68940454 -20.9267208924 -3.72E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.68940454 -20.9230022740 3.72E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.68940454 -20.9267208924 -3.72E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.68940454 -20.9230022740 3.72E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.68940454 -20.9267208924 -3.72E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0341489618 -0.0341489618
- Core density on regular grids: 7.7015414734 -0.2984585266
- Total charge density on r-space grids: -0.3326074885
- Total charge density g-space grids: -0.3326074885
-
- Overlap energy of the core charge distribution: 0.00000000001485
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82511053737341
- Hartree energy: 14.08846248421007
- Exchange-correlation energy: -4.00740336808860
-
- Total energy: -20.92672089240509
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.714895075744423
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -8.56130475 10.33681915 -4.80114294
- 2 2 H 0.05965255 -0.71815779 1.09734176
- 3 2 H 1.10228173 0.30123742 0.54866918
- SUM OF ATOMIC FORCES -7.39937048 9.91989878 -3.15513200 12.77144992
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 160
- TIME [fs] = 16.000000
- CONSERVED QUANTITY [hartree] = -0.136597348488E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.49 0.36
- ENERGY DRIFT PER ATOM [K] = 0.166329342031E+04 0.105550371537E+05
- POTENTIAL ENERGY[hartree] = -0.207148950757E+02 -0.192341147075E+02
- KINETIC ENERGY [hartree] = 0.178290864616E+00 0.136635231562E+01
- TEMPERATURE [K] = 18766.578 143819.807
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.82188544 -20.6686817967 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.76810806 -20.7209882776 -5.23E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.70607962 -20.7512635212 -3.03E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.72222084 -20.7802534123 -2.90E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.66696749 -20.7935715618 -1.33E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.68831164 -20.8075209384 -1.39E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.66435718 -20.8115219053 -4.00E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.67475913 -20.8188474180 -7.33E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.66525789 -20.8187760722 7.13E-05
- 10 P_Mix/Diag. 0.40E+00 0.0 0.66973843 -20.8233714622 -4.60E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.66607781 -20.8216278841 1.74E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.66791897 -20.8251342660 -3.51E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.66653840 -20.8227255799 2.41E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.66727290 -20.8258074438 -3.08E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.66676331 -20.8231401434 2.67E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.66704941 -20.8260597151 -2.92E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.66686576 -20.8232937825 2.77E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.66697478 -20.8261524468 -2.86E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.66691046 -20.8233495854 2.80E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.66695110 -20.8261858210 -2.84E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.66692936 -20.8233693941 2.82E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.66694417 -20.8261975401 -2.83E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.66693718 -20.8233762337 2.82E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.66694242 -20.8262015314 -2.83E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.66694034 -20.8233785124 2.82E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.66694214 -20.8262028365 -2.82E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.66694160 -20.8233792345 2.82E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.66694219 -20.8262032386 -2.82E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.66694209 -20.8233794460 2.82E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.66694228 -20.8262033508 -2.82E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.66694229 -20.8233794995 2.82E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.66694234 -20.8262033762 -2.82E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.66694236 -20.8233795085 2.82E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.66694237 -20.8262033786 -2.82E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.66694239 -20.8233795072 2.82E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.66694239 -20.8262033765 -2.82E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.66694240 -20.8233795048 2.82E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.66694240 -20.8262033745 -2.82E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.66694240 -20.8233795031 2.82E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.66694240 -20.8262033733 -2.82E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.66694240 -20.8233795021 2.82E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.66694240 -20.8262033726 -2.82E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.66694240 -20.8233795016 2.82E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.66694240 -20.8262033723 -2.82E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.66694240 -20.8233795014 2.82E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.66694240 -20.8262033721 -2.82E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.66694240 -20.8233795013 2.82E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.66694240 -20.8262033720 -2.82E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.66694240 -20.8233795012 2.82E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.66694240 -20.8262033720 -2.82E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0339245473 -0.0339245473
- Core density on regular grids: 7.7122937661 -0.2877062339
- Total charge density on r-space grids: -0.3216307812
- Total charge density g-space grids: -0.3216307812
-
- Overlap energy of the core charge distribution: 0.00000000002081
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.79748592867949
- Hartree energy: 14.21423494951758
- Exchange-correlation energy: -4.00503370430328
-
- Total energy: -20.82620337200024
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.644627945879655
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -9.70795319 10.81684475 -4.02296539
- 2 2 H 0.50773152 -1.04677169 1.05539327
- 3 2 H 1.18661814 0.48011240 0.53015309
- SUM OF ATOMIC FORCES -8.01360353 10.25018545 -2.43741904 13.23726388
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 161
- TIME [fs] = 16.100000
- CONSERVED QUANTITY [hartree] = -0.136933274511E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.36
- ENERGY DRIFT PER ATOM [K] = -0.187260396611E+04 0.104778468361E+05
- POTENTIAL ENERGY[hartree] = -0.206446279459E+02 -0.192428756593E+02
- KINETIC ENERGY [hartree] = 0.707718139861E-01 0.135830523176E+01
- TEMPERATURE [K] = 7449.315 142972.785
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.87784558 -20.6931566737 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.77135553 -20.7541792738 -6.10E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.70028070 -20.7884411916 -3.43E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.73794621 -20.8190245320 -3.06E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.67684435 -20.8330183165 -1.40E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.70579651 -20.8471945725 -1.42E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.68079112 -20.8510978506 -3.90E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.69362623 -20.8583904788 -7.29E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.68437156 -20.8580779235 3.13E-04
- 10 P_Mix/Diag. 0.40E+00 0.0 0.68954517 -20.8626510152 -4.57E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.68626561 -20.8606787979 1.97E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.68825561 -20.8642174085 -3.54E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.68714246 -20.8616162912 2.60E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.68787908 -20.8647740623 -3.16E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.68752193 -20.8619423747 2.83E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.68778415 -20.8649644953 -3.02E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.68767889 -20.8620510584 2.91E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.68776812 -20.8650266225 -2.98E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.68774155 -20.8620852809 2.94E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.68777020 -20.8650455863 -2.96E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.68776583 -20.8620951637 2.95E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.68777426 -20.8650507780 -2.96E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.68777496 -20.8620975924 2.95E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.68777709 -20.8650519057 -2.95E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.68777831 -20.8620979677 2.95E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.68777865 -20.8650519891 -2.95E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.68777949 -20.8620978897 2.95E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.68777943 -20.8650518830 -2.95E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.68777990 -20.8620977731 2.95E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.68777980 -20.8650517888 -2.95E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.68778003 -20.8620976951 2.95E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.68777996 -20.8650517323 -2.95E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.68778007 -20.8620976528 2.95E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.68778003 -20.8650517031 -2.95E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.68778008 -20.8620976319 2.95E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.68778006 -20.8650516891 -2.95E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.68778008 -20.8620976222 2.95E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.68778007 -20.8650516828 -2.95E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.68778008 -20.8620976180 2.95E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.68778008 -20.8650516800 -2.95E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.68778008 -20.8620976161 2.95E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.68778008 -20.8650516788 -2.95E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.68778008 -20.8620976153 2.95E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.68778008 -20.8650516783 -2.95E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.68778008 -20.8620976150 2.95E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.68778008 -20.8650516781 -2.95E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.68778008 -20.8620976149 2.95E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.68778008 -20.8650516780 -2.95E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.68778008 -20.8620976149 2.95E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.68778008 -20.8650516780 -2.95E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0342616641 -0.0342616641
- Core density on regular grids: 7.7092390079 -0.2907609921
- Total charge density on r-space grids: -0.3250226562
- Total charge density g-space grids: -0.3250226562
-
- Overlap energy of the core charge distribution: 0.00000000001775
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.80813445043239
- Hartree energy: 14.16480478660698
- Exchange-correlation energy: -4.00510036915239
-
- Total energy: -20.86505167801010
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.675113466598141
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -9.87738736 10.27640770 -2.54114899
- 2 2 H 0.80393846 -1.15450118 0.80433296
- 3 2 H 1.11645573 0.53914762 0.38813810
- SUM OF ATOMIC FORCES -7.95699317 9.66105414 -1.34867793 12.58843277
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 162
- TIME [fs] = 16.200000
- CONSERVED QUANTITY [hartree] = -0.136824897198E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.49 0.36
- ENERGY DRIFT PER ATOM [K] = -0.731843712180E+03 0.104086512155E+05
- POTENTIAL ENERGY[hartree] = -0.206751134666E+02 -0.192517166334E+02
- KINETIC ENERGY [hartree] = 0.109465200640E+00 0.135059634268E+01
- TEMPERATURE [K] = 11522.112 142161.362
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.04884070 -20.7950519571 -2.08E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.73995241 -20.8930815333 -9.80E-02
- 3 P_Mix/Diag. 0.40E+00 0.0 0.67093403 -20.9416074973 -4.85E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.76354858 -20.9780193158 -3.64E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.70534718 -20.9933735369 -1.54E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.75024773 -21.0082396881 -1.49E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.73240808 -21.0106315479 -2.39E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.74788645 -21.0179388817 -7.31E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.74408594 -21.0157982459 2.14E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.74863059 -21.0206939462 -4.90E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.74841942 -21.0171246683 3.57E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.74949336 -21.0213377750 -4.21E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.74986778 -21.0173720378 3.97E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.75000531 -21.0214259195 -4.05E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.75030305 -21.0173712801 4.05E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.75025354 -21.0214033125 -4.03E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.75041608 -21.0173384361 4.06E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.75036174 -21.0213759738 -4.04E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.75043790 -21.0173155314 4.06E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.75040569 -21.0213597652 -4.04E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.75043831 -21.0173037546 4.06E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.75042261 -21.0213519596 -4.05E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.75043573 -21.0172984741 4.05E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.75042883 -21.0213485910 -4.05E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.75043385 -21.0172962985 4.05E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.75043103 -21.0213472402 -4.05E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.75043287 -21.0172954561 4.05E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.75043177 -21.0213467283 -4.05E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.75043243 -21.0172951462 4.05E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.75043202 -21.0213465436 -4.05E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.75043224 -21.0172950374 4.05E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.75043209 -21.0213464799 -4.05E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.75043217 -21.0172950008 4.05E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.75043212 -21.0213464589 -4.05E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.75043214 -21.0172949891 4.05E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.75043212 -21.0213464523 -4.05E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.75043213 -21.0172949856 4.05E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.75043212 -21.0213464504 -4.05E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.75043213 -21.0172949846 4.05E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.75043212 -21.0213464499 -4.05E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.75043213 -21.0172949843 4.05E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.75043212 -21.0213464497 -4.05E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.75043212 -21.0172949843 4.05E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.75043212 -21.0213464497 -4.05E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.75043212 -21.0172949843 4.05E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.75043212 -21.0213464497 -4.05E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.75043212 -21.0172949843 4.05E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.75043212 -21.0213464497 -4.05E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.75043212 -21.0172949843 4.05E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.75043212 -21.0213464497 -4.05E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0349522698 -0.0349522698
- Core density on regular grids: 7.6937272684 -0.3062727316
- Total charge density on r-space grids: -0.3412250014
- Total charge density g-space grids: -0.3412250014
-
- Overlap energy of the core charge distribution: 0.00000000000948
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.84934514430980
- Hartree energy: 13.96905986960416
- Exchange-correlation energy: -4.00686091773304
-
- Total energy: -21.02134644972443
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.788175112775047
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -9.22584595 8.58561133 -0.64947132
- 2 2 H 0.88923635 -1.07022012 0.32533868
- 3 2 H 0.87760688 0.47935162 0.16642723
- SUM OF ATOMIC FORCES -7.45900271 7.99474283 -0.15770542 10.93514999
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 163
- TIME [fs] = 16.300000
- CONSERVED QUANTITY [hartree] = -0.136320558308E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.47 0.36
- ENERGY DRIFT PER ATOM [K] = 0.457673747220E+04 0.103728726036E+05
- POTENTIAL ENERGY[hartree] = -0.207881751128E+02 -0.192611427590E+02
- KINETIC ENERGY [hartree] = 0.267503566784E+00 0.134395160172E+01
- TEMPERATURE [K] = 28156.948 141461.948
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.23053825 -20.9102735314 -2.09E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.76328896 -21.0665966612 -1.56E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.61784896 -21.1350181928 -6.84E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.78773070 -21.1791150945 -4.41E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.74350247 -21.1954218894 -1.63E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.80657620 -21.2105822619 -1.52E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.80434265 -21.2094301942 1.15E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.81805973 -21.2166428675 -7.21E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.82365715 -21.2108777236 5.77E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.82416184 -21.2166550758 -5.78E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.82818376 -21.2101364980 6.52E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.82682060 -21.2159554081 -5.82E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.82877529 -21.2095044861 6.45E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.82784008 -21.2155128663 -6.01E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.82864067 -21.2091891804 6.32E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.82819719 -21.2153116061 -6.12E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.82849266 -21.2090600361 6.25E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.82831384 -21.2152332046 -6.17E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.82841510 -21.2090129187 6.22E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.82834984 -21.2152055687 -6.19E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.82838261 -21.2089971045 6.21E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.82836045 -21.2151965409 -6.20E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.82837059 -21.2089921445 6.20E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.82836347 -21.2151937738 -6.20E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.82836651 -21.2089906776 6.20E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.82836432 -21.2151929717 -6.20E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.82836521 -21.2089902656 6.20E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.82836456 -21.2151927501 -6.20E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.82836483 -21.2089901544 6.20E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.82836464 -21.2151926910 -6.20E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.82836472 -21.2089901251 6.20E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.82836466 -21.2151926753 -6.20E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.82836469 -21.2089901171 6.20E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.82836467 -21.2151926709 -6.20E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.82836468 -21.2089901148 6.20E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.82836467 -21.2151926696 -6.20E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.82836468 -21.2089901140 6.20E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.82836467 -21.2151926691 -6.20E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.82836467 -21.2089901137 6.20E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.82836467 -21.2151926689 -6.20E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.82836467 -21.2089901136 6.20E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.82836467 -21.2151926688 -6.20E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.82836467 -21.2089901135 6.20E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.82836467 -21.2151926688 -6.20E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.82836467 -21.2089901135 6.20E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.82836467 -21.2151926687 -6.20E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.82836467 -21.2089901135 6.20E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.82836467 -21.2151926687 -6.20E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.82836467 -21.2089901135 6.20E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.82836467 -21.2151926687 -6.20E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0358680041 -0.0358680041
- Core density on regular grids: 7.6751237809 -0.3248762191
- Total charge density on r-space grids: -0.3607442232
- Total charge density g-space grids: -0.3607442232
-
- Overlap energy of the core charge distribution: 0.00000000000351
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.90948067095274
- Hartree energy: 13.71696068002877
- Exchange-correlation energy: -4.00874347380060
-
- Total energy: -21.21519266873042
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.912957614151257
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -7.77762504 5.62332064 1.26802980
- 2 2 H 0.79966588 -0.81198912 -0.23663429
- 3 2 H 0.46223492 0.34198907 -0.06473337
- SUM OF ATOMIC FORCES -6.51572424 5.15332059 0.96666213 8.36336123
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 164
- TIME [fs] = 16.400000
- CONSERVED QUANTITY [hartree] = -0.135512636847E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.48 0.36
- ENERGY DRIFT PER ATOM [K] = 0.130807746343E+05 0.103893842013E+05
- POTENTIAL ENERGY[hartree] = -0.209129576142E+02 -0.192712148008E+02
- KINETIC ENERGY [hartree] = 0.462571281676E+00 0.133857733147E+01
- TEMPERATURE [K] = 48689.428 140896.262
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.35099388 -20.9560124820 -2.10E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.75522648 -21.1816591783 -2.26E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.53688055 -21.2711161691 -8.95E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.77646861 -21.3231494720 -5.20E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.76340200 -21.3400723288 -1.69E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.84117403 -21.3546238750 -1.46E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.86265334 -21.3479561085 6.67E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.86888792 -21.3548150681 -6.86E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.88591619 -21.3438715285 1.09E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.88001942 -21.3511206782 -7.25E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.88785998 -21.3406338775 1.05E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.88382516 -21.3489595749 -8.33E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.88670958 -21.3391815810 9.78E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.88497397 -21.3480783683 -8.90E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.88591084 -21.3386555959 9.42E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.88529404 -21.3477746915 -9.12E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.88557580 -21.3384868022 9.29E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.88537945 -21.3476801342 -9.19E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.88546081 -21.3384366043 9.24E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.88540236 -21.3476524848 -9.22E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.88542578 -21.3384222835 9.23E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.88540892 -21.3476446265 -9.22E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.88541592 -21.3384182163 9.23E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.88541102 -21.3476423705 -9.22E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.88541326 -21.3384170184 9.23E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.88541177 -21.3476416901 -9.22E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.88541255 -21.3384166403 9.23E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.88541206 -21.3476414690 -9.22E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.88541234 -21.3384165114 9.22E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.88541217 -21.3476413918 -9.22E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.88541228 -21.3384164648 9.22E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.88541222 -21.3476413635 -9.22E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.88541225 -21.3384164474 9.22E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.88541223 -21.3476413529 -9.22E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.88541225 -21.3384164409 9.22E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.88541224 -21.3476413490 -9.22E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.88541224 -21.3384164385 9.22E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.88541224 -21.3476413475 -9.22E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.88541224 -21.3384164376 9.22E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.88541224 -21.3476413470 -9.22E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.88541224 -21.3384164372 9.22E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.88541224 -21.3476413468 -9.22E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.88541224 -21.3384164371 9.22E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.88541224 -21.3476413467 -9.22E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.88541224 -21.3384164371 9.22E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.88541224 -21.3476413467 -9.22E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.88541224 -21.3384164371 9.22E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.88541224 -21.3476413466 -9.22E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.88541224 -21.3384164371 9.22E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.88541224 -21.3476413466 -9.22E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0367211353 -0.0367211353
- Core density on regular grids: 7.6645453001 -0.3354546999
- Total charge density on r-space grids: -0.3721758352
- Total charge density g-space grids: -0.3721758352
-
- Overlap energy of the core charge distribution: 0.00000000000106
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.97909755597956
- Hartree energy: 13.51612671572451
- Exchange-correlation energy: -4.00997507243422
-
- Total energy: -21.34764134664393
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.963736739454887
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -5.47341049 1.65325934 2.89445660
- 2 2 H 0.57792831 -0.38312918 -0.68250376
- 3 2 H -0.06815798 0.16669626 -0.25980801
- SUM OF ATOMIC FORCES -4.96364015 1.43682642 1.95214482 5.52386306
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 165
- TIME [fs] = 16.500000
- CONSERVED QUANTITY [hartree] = -0.134530014027E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.51 0.36
- ENERGY DRIFT PER ATOM [K] = 0.234236871338E+05 0.104683799767E+05
- POTENTIAL ENERGY[hartree] = -0.209637367395E+02 -0.192814725095E+02
- KINETIC ENERGY [hartree] = 0.596395698229E+00 0.133407926097E+01
- TEMPERATURE [K] = 62775.547 140422.803
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.35066480 -20.8743067134 -2.09E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.69571519 -21.1711978098 -2.97E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.41715658 -21.2798908649 -1.09E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.68888538 -21.3395349755 -5.96E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.73067178 -21.3577988841 -1.83E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.80863724 -21.3707376389 -1.29E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.86782272 -21.3574072355 1.33E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.86835412 -21.3632739119 -5.87E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.89460304 -21.3463164950 1.70E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.88478437 -21.3551670110 -8.85E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.89379544 -21.3403728577 1.48E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.88876028 -21.3515284788 -1.12E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.89135947 -21.3381874591 1.33E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.88955648 -21.3502787461 -1.21E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.89025933 -21.3375048012 1.28E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.88971652 -21.3498999393 -1.24E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.88990343 -21.3373068581 1.26E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.88975191 -21.3497907505 -1.25E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.88980530 -21.3372500505 1.25E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.88976360 -21.3497589799 -1.25E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.88978050 -21.3372330349 1.25E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.88976837 -21.3497492153 -1.25E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.88977428 -21.3372275615 1.25E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.88977042 -21.3497459938 -1.25E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.88977259 -21.3372256816 1.25E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.88977125 -21.3497448695 -1.25E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.88977206 -21.3372250099 1.25E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.88977157 -21.3497444654 -1.25E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.88977187 -21.3372247664 1.25E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.88977169 -21.3497443189 -1.25E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.88977180 -21.3372246781 1.25E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.88977174 -21.3497442659 -1.25E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.88977178 -21.3372246463 1.25E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.88977175 -21.3497442468 -1.25E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.88977177 -21.3372246348 1.25E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.88977176 -21.3497442400 -1.25E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.88977176 -21.3372246308 1.25E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.88977176 -21.3497442375 -1.25E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.88977176 -21.3372246293 1.25E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.88977176 -21.3497442367 -1.25E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.88977176 -21.3372246288 1.25E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.88977176 -21.3497442364 -1.25E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.88977176 -21.3372246286 1.25E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.88977176 -21.3497442362 -1.25E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.88977176 -21.3372246285 1.25E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.88977176 -21.3497442362 -1.25E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.88977176 -21.3372246285 1.25E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.88977176 -21.3497442362 -1.25E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.88977176 -21.3372246285 1.25E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.88977176 -21.3497442362 -1.25E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0371233219 -0.0371233219
- Core density on regular grids: 7.6677163740 -0.3322836260
- Total charge density on r-space grids: -0.3694069479
- Total charge density g-space grids: -0.3694069479
-
- Overlap energy of the core charge distribution: 0.00000000000031
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.05303726109822
- Hartree energy: 13.44103181020776
- Exchange-correlation energy: -4.01092276157716
-
- Total energy: -21.34974423618570
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.885749263183499
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -2.27826239 -2.49218801 4.04995046
- 2 2 H 0.25064964 0.15220320 -0.94930005
- 3 2 H -0.57206017 -0.02771423 -0.40482189
- SUM OF ATOMIC FORCES -2.59967291 -2.36769904 2.69582851 4.43077751
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 166
- TIME [fs] = 16.600000
- CONSERVED QUANTITY [hartree] = -0.133511357021E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.50 0.36
- ENERGY DRIFT PER ATOM [K] = 0.341458890497E+05 0.106110155735E+05
- POTENTIAL ENERGY[hartree] = -0.208857492632E+02 -0.192911368273E+02
- KINETIC ENERGY [hartree] = 0.603012915720E+00 0.132967524684E+01
- TEMPERATURE [K] = 63472.064 139959.244
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.37672877 -20.6743657840 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.71649005 -21.0350191659 -3.61E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.37742197 -21.1589419705 -1.24E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.61399459 -21.2256355604 -6.67E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.67396081 -21.2476135873 -2.20E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.74024672 -21.2587640596 -1.12E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.85122275 -21.2396542971 1.91E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.86534408 -21.2433882967 -3.73E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.89090221 -21.2209829017 2.24E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.87771008 -21.2304592680 -9.48E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.88790015 -21.2120415952 1.84E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.88390449 -21.2251633098 -1.31E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.88524296 -21.2090091876 1.62E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.88317099 -21.2234604317 -1.45E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.88388572 -21.2080948667 1.54E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.88355813 -21.2229536896 -1.49E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.88359998 -21.2078296503 1.51E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.88343122 -21.2228048019 -1.50E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.88349863 -21.2077487872 1.51E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.88348314 -21.2227582905 -1.50E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.88348640 -21.2077228366 1.50E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.88347094 -21.2227430015 -1.50E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.88347946 -21.2077138676 1.50E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.88347834 -21.2227376502 -1.50E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.88347894 -21.2077107148 1.50E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.88347709 -21.2227357579 -1.50E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.88347820 -21.2077095748 1.50E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.88347804 -21.2227350743 -1.50E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.88347813 -21.2077091687 1.50E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.88347790 -21.2227348309 -1.50E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.88347804 -21.2077090222 1.50E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2227347432 -1.50E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.88347803 -21.2077089701 1.50E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.88347800 -21.2227347121 -1.50E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.88347802 -21.2077089514 1.50E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2227347009 -1.50E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2077089448 1.50E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2227346969 -1.50E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2077089424 1.50E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2227346955 -1.50E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2077089415 1.50E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2227346950 -1.50E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2077089412 1.50E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2227346948 -1.50E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2077089411 1.50E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2227346947 -1.50E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2077089411 1.50E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2227346947 -1.50E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2077089410 1.50E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.88347801 -21.2227346947 -1.50E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0368756832 -0.0368756832
- Core density on regular grids: 7.6813048640 -0.3186951360
- Total charge density on r-space grids: -0.3555708192
- Total charge density g-space grids: -0.3555708192
-
- Overlap energy of the core charge distribution: 0.00000000000011
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.11855705019753
- Hartree energy: 13.50314733799124
- Exchange-correlation energy: -4.01154853698120
-
- Total energy: -21.22273469470715
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.698269287048504
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 1.57478687 -5.95516719 4.71618795
- 2 2 H -0.13778409 0.64761000 -1.07137375
- 3 2 H -0.92160070 -0.22518473 -0.49043716
- SUM OF ATOMIC FORCES 0.51540208 -5.53274192 3.15437704 6.38959834
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 167
- TIME [fs] = 16.700000
- CONSERVED QUANTITY [hartree] = -0.132682950527E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.36
- ENERGY DRIFT PER ATOM [K] = 0.428655480114E+05 0.108041564863E+05
- POTENTIAL ENERGY[hartree] = -0.206982692870E+02 -0.192995627702E+02
- KINETIC ENERGY [hartree] = 0.482721666976E+00 0.132460366852E+01
- TEMPERATURE [K] = 50810.421 139425.419
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.41547553 -20.4693598265 -2.05E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.68594748 -20.8507355209 -3.81E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.38387846 -20.9784734884 -1.28E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.64790426 -21.0469763077 -6.85E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.70523202 -21.0700612307 -2.31E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.80904959 -21.0802425514 -1.02E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.91196243 -21.0597000132 2.05E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.92345093 -21.0621751127 -2.48E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.95292167 -21.0383231151 2.39E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.93814257 -21.0475305171 -9.21E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.94890948 -21.0283551215 1.92E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.94332413 -21.0416704042 -1.33E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.94544426 -21.0250173799 1.67E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.94318700 -21.0398022552 -1.48E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.94397425 -21.0240186922 1.58E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.94347920 -21.0392479887 -1.52E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.94362126 -21.0237255932 1.55E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.94344434 -21.0390825643 -1.54E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.94351730 -21.0236352249 1.54E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.94348191 -21.0390302860 -1.54E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.94349765 -21.0236056261 1.54E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.94348154 -21.0390127889 -1.54E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.94349044 -21.0235953747 1.54E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.94348668 -21.0390066663 -1.54E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.94348887 -21.0235917440 1.54E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.94348694 -21.0390044890 -1.54E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.94348808 -21.0235904417 1.54E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.94348758 -21.0390037087 -1.54E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.94348788 -21.0235899762 1.54E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.94348763 -21.0390034300 -1.54E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.94348778 -21.0235898096 1.54E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.94348771 -21.0390033303 -1.54E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.94348775 -21.0235897501 1.54E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.94348772 -21.0390032947 -1.54E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0235897288 1.54E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0390032820 -1.54E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0235897212 1.54E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0390032774 -1.54E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0235897185 1.54E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0390032758 -1.54E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0235897175 1.54E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0390032752 -1.54E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0235897172 1.54E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0390032750 -1.54E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0235897171 1.54E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0390032749 -1.54E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0235897170 1.54E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0390032749 -1.54E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0235897170 1.54E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.94348773 -21.0390032749 -1.54E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0360862893 -0.0360862893
- Core density on regular grids: 7.6953454426 -0.3046545574
- Total charge density on r-space grids: -0.3407408467
- Total charge density g-space grids: -0.3407408467
-
- Overlap energy of the core charge distribution: 0.00000000000006
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.15326674924510
- Hartree energy: 13.65145076896246
- Exchange-correlation energy: -4.01083024717741
-
- Total energy: -21.03900327488463
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.491314281896059
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 5.10704786 -8.42775202 4.95326315
- 2 2 H -0.49469572 0.97262501 -1.05123111
- 3 2 H -1.09285356 -0.39080864 -0.49983179
- SUM OF ATOMIC FORCES 3.51949858 -7.84593565 3.40220024 9.24773177
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 168
- TIME [fs] = 16.800000
- CONSERVED QUANTITY [hartree] = -0.132300978839E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.36
- ENERGY DRIFT PER ATOM [K] = 0.468861138541E+05 0.110189300420E+05
- POTENTIAL ENERGY[hartree] = -0.204913142819E+02 -0.193066565292E+02
- KINETIC ENERGY [hartree] = 0.302650625074E+00 0.131852061469E+01
- TEMPERATURE [K] = 31856.465 138785.128
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.58637700 -20.3435151228 -2.03E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.67827932 -20.7127739100 -3.69E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.40292221 -20.8372451084 -1.24E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.71117014 -20.9037803862 -6.65E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.78798437 -20.9254909165 -2.17E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.93150228 -20.9355120379 -1.00E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.99834374 -20.9167161424 1.88E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.99857835 -20.9193752307 -2.66E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 1.03138690 -20.8976542570 2.17E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 1.01470259 -20.9062442416 -8.59E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 1.02661992 -20.8886982179 1.75E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 1.01886286 -20.9009526811 -1.23E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 1.02244631 -20.8856581690 1.53E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 1.01985012 -20.8992468315 -1.36E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 1.02089381 -20.8847423522 1.45E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 1.02013433 -20.8987385228 -1.40E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 1.02044281 -20.8844726813 1.43E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 1.02022548 -20.8985868683 -1.41E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 1.02032319 -20.8843902821 1.42E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 1.02025839 -20.8985394088 -1.41E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 1.02029137 -20.8843635092 1.42E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 1.02027053 -20.8985236516 -1.42E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 1.02028217 -20.8843543363 1.42E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 1.02027502 -20.8985181837 -1.42E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 1.02027920 -20.8843510955 1.42E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 1.02027666 -20.8985162425 -1.42E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 1.02027817 -20.8843499369 1.42E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 1.02027726 -20.8985155482 -1.42E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 1.02027780 -20.8843495219 1.42E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 1.02027747 -20.8985152997 -1.42E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 1.02027767 -20.8843493734 1.42E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 1.02027755 -20.8985152109 -1.42E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 1.02027762 -20.8843493203 1.42E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 1.02027757 -20.8985151792 -1.42E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 1.02027760 -20.8843493014 1.42E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 1.02027758 -20.8985151678 -1.42E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 1.02027759 -20.8843492946 1.42E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 1.02027759 -20.8985151638 -1.42E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 1.02027759 -20.8843492922 1.42E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 1.02027759 -20.8985151623 -1.42E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 1.02027759 -20.8843492913 1.42E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 1.02027759 -20.8985151618 -1.42E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 1.02027759 -20.8843492910 1.42E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 1.02027759 -20.8985151616 -1.42E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 1.02027759 -20.8843492909 1.42E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 1.02027759 -20.8985151615 -1.42E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 1.02027759 -20.8843492908 1.42E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 1.02027759 -20.8985151615 -1.42E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 1.02027759 -20.8843492908 1.42E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 1.02027759 -20.8985151615 -1.42E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0353762821 -0.0353762821
- Core density on regular grids: 7.7004430444 -0.2995569556
- Total charge density on r-space grids: -0.3349332377
- Total charge density g-space grids: -0.3349332377
-
- Overlap energy of the core charge distribution: 0.00000000000005
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.15575367293222
- Hartree energy: 13.78754114338940
- Exchange-correlation energy: -4.00891943190653
-
- Total energy: -20.89851516149971
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.363288854760395
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 7.45305256 -9.85269768 4.53447114
- 2 2 H -0.71945127 1.08468769 -0.83000803
- 3 2 H -1.10946282 -0.47582230 -0.40944868
- SUM OF ATOMIC FORCES 5.62413847 -9.24383229 3.29501443 11.31090133
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 169
- TIME [fs] = 16.900000
- CONSERVED QUANTITY [hartree] = -0.132395986585E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.40 0.36
- ENERGY DRIFT PER ATOM [K] = 0.458860792755E+05 0.112252445345E+05
- POTENTIAL ENERGY[hartree] = -0.203632888548E+02 -0.193129087915E+02
- KINETIC ENERGY [hartree] = 0.158510111291E+00 0.131165664721E+01
- TEMPERATURE [K] = 16684.492 138062.639
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.63649867 -20.3550914178 -2.04E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.69830176 -20.6861734578 -3.31E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.46254814 -20.8015315990 -1.15E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.78788932 -20.8630766519 -6.15E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.84005570 -20.8820271327 -1.90E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.96424540 -20.8925941207 -1.06E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 1.01384814 -20.8774202074 1.52E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 1.01278959 -20.8812353933 -3.82E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 1.04053137 -20.8634896351 1.77E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 1.02563273 -20.8714197662 -7.93E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 1.03676005 -20.8566639395 1.48E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 1.02950383 -20.8673228246 -1.07E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 1.03317504 -20.8542617849 1.31E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 1.03064297 -20.8659613901 -1.17E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 1.03176335 -20.8535194235 1.24E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 1.03098713 -20.8655483147 -1.20E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 1.03132567 -20.8532991565 1.22E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 1.03109696 -20.8654251192 -1.21E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 1.03120284 -20.8532326548 1.22E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 1.03113405 -20.8653872079 -1.22E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 1.03116896 -20.8532115359 1.22E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 1.03114709 -20.8653748994 -1.22E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 1.03115914 -20.8532044489 1.22E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 1.03115177 -20.8653707000 -1.22E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 1.03115605 -20.8532019738 1.22E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 1.03115346 -20.8653692206 -1.22E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 1.03115500 -20.8532010914 1.22E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 1.03115407 -20.8653686916 -1.22E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 1.03115463 -20.8532007745 1.22E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 1.03115429 -20.8653685017 -1.22E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 1.03115449 -20.8532006606 1.22E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 1.03115437 -20.8653684335 -1.22E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 1.03115444 -20.8532006197 1.22E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 1.03115440 -20.8653684090 -1.22E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 1.03115443 -20.8532006051 1.22E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 1.03115441 -20.8653684002 -1.22E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 1.03115442 -20.8532005998 1.22E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 1.03115441 -20.8653683971 -1.22E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 1.03115442 -20.8532005979 1.22E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 1.03115442 -20.8653683960 -1.22E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 1.03115442 -20.8532005972 1.22E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 1.03115442 -20.8653683955 -1.22E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 1.03115442 -20.8532005970 1.22E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 1.03115442 -20.8653683954 -1.22E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 1.03115442 -20.8532005969 1.22E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 1.03115442 -20.8653683953 -1.22E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 1.03115442 -20.8532005969 1.22E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 1.03115442 -20.8653683953 -1.22E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 1.03115442 -20.8532005969 1.22E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 1.03115442 -20.8653683953 -1.22E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0351030582 -0.0351030582
- Core density on regular grids: 7.6942390984 -0.3057609016
- Total charge density on r-space grids: -0.3408639598
- Total charge density g-space grids: -0.3408639598
-
- Overlap energy of the core charge distribution: 0.00000000000007
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.12914653197003
- Hartree energy: 13.84501739854140
- Exchange-correlation energy: -4.00664177991731
-
- Total energy: -20.86536839532065
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.368087378320190
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 8.69048372 -10.24312427 3.21362599
- 2 2 H -0.78053577 1.01106435 -0.38028268
- 3 2 H -0.98480866 -0.45909654 -0.22849623
- SUM OF ATOMIC FORCES 6.92513930 -9.69115646 2.60484708 12.19267387
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 170
- TIME [fs] = 17.000000
- CONSERVED QUANTITY [hartree] = -0.132863090224E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.36
- ENERGY DRIFT PER ATOM [K] = 0.409694296945E+05 0.114002103296E+05
- POTENTIAL ENERGY[hartree] = -0.203680873783E+02 -0.193191157243E+02
- KINETIC ENERGY [hartree] = 0.112732573997E+00 0.130460415267E+01
- TEMPERATURE [K] = 11866.030 137320.306
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.51428520 -20.4976153051 -2.05E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.71549010 -20.7718340297 -2.74E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.53675587 -20.8725630224 -1.01E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.84038479 -20.9275389073 -5.50E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.84934020 -20.9438900106 -1.64E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.94310294 -20.9558334275 -1.19E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.97573216 -20.9453809600 1.05E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.97674664 -20.9506983781 -5.32E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.99743447 -20.9373591515 1.33E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.98729443 -20.9446668489 -7.31E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.99610268 -20.9329023005 1.18E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.99063558 -20.9418982847 -9.00E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.99372447 -20.9312087116 1.07E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.99166078 -20.9409178737 -9.71E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.99264279 -20.9306590007 1.03E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.99197173 -20.9406095972 -9.95E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.99227184 -20.9304932118 1.01E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.99206799 -20.9405175070 -1.00E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.99216009 -20.9304441645 1.01E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.99209908 -20.9404900652 -1.00E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.99212834 -20.9304293142 1.01E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.99210961 -20.9404816016 -1.01E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.99211935 -20.9304245881 1.01E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.99211330 -20.9404788494 -1.01E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.99211668 -20.9304229996 1.01E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.99211463 -20.9404779084 -1.01E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.99211584 -20.9304224430 1.01E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.99211511 -20.9404775754 -1.01E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.99211555 -20.9304222434 1.01E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.99211528 -20.9404774555 -1.01E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.99211544 -20.9304221712 1.01E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.99211535 -20.9404774121 -1.01E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.99211540 -20.9304221450 1.01E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.99211537 -20.9404773964 -1.01E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.99211539 -20.9304221355 1.01E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.99211538 -20.9404773907 -1.01E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.99211539 -20.9304221321 1.01E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.99211538 -20.9404773887 -1.01E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.99211538 -20.9304221309 1.01E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.99211538 -20.9404773879 -1.01E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.99211538 -20.9304221304 1.01E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.99211538 -20.9404773877 -1.01E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.99211538 -20.9304221303 1.01E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.99211538 -20.9404773876 -1.01E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.99211538 -20.9304221302 1.01E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.99211538 -20.9404773875 -1.01E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.99211538 -20.9304221302 1.01E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.99211538 -20.9404773875 -1.01E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.99211538 -20.9304221302 1.01E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.99211538 -20.9404773875 -1.01E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0351450176 -0.0351450176
- Core density on regular grids: 7.6820483082 -0.3179516918
- Total charge density on r-space grids: -0.3530967094
- Total charge density g-space grids: -0.3530967094
-
- Overlap energy of the core charge distribution: 0.00000000000015
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.07755905883195
- Hartree energy: 13.81968006042465
- Exchange-correlation energy: -4.00482596085392
-
- Total energy: -20.94047738751200
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.494712901271932
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 9.05260107 -9.63746571 1.22292675
- 2 2 H -0.70310370 0.77762129 0.17430502
- 3 2 H -0.70928657 -0.35948255 -0.00945116
- SUM OF ATOMIC FORCES 7.64021079 -9.21932697 1.38778061 12.05382702
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 171
- TIME [fs] = 17.100000
- CONSERVED QUANTITY [hartree] = -0.133549666129E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.37
- ENERGY DRIFT PER ATOM [K] = 0.337426542127E+05 0.115308678962E+05
- POTENTIAL ENERGY[hartree] = -0.204947129013E+02 -0.193259905616E+02
- KINETIC ENERGY [hartree] = 0.166742991282E+00 0.129794999383E+01
- TEMPERATURE [K] = 17551.070 136619.901
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.42592527 -20.6901787742 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74078122 -20.9185580063 -2.28E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.58231181 -21.0073922830 -8.88E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.83397289 -21.0582363274 -5.08E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.81964821 -21.0745482540 -1.63E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.89908057 -21.0880287667 -1.35E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.91821772 -21.0816530846 6.38E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.92462034 -21.0877972009 -6.14E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.93981282 -21.0776861853 1.01E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.93393994 -21.0842703378 -6.58E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.94111352 -21.0747038105 9.57E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.93711852 -21.0822964329 -7.59E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.93983869 -21.0734007217 8.90E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.93812834 -21.0815108382 -8.11E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.93904241 -21.0729358778 8.57E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.93843366 -21.0812435402 -8.31E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.93872006 -21.0727873908 8.46E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.93852419 -21.0811604073 -8.37E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.93861099 -21.0727428876 8.42E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.93855139 -21.0811357979 -8.39E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.93857768 -21.0727299103 8.41E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.93855991 -21.0811286146 -8.40E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.93856810 -21.0727260953 8.40E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.93856273 -21.0811264739 -8.40E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.93856541 -21.0727249272 8.40E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.93856371 -21.0811258037 -8.40E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.93856463 -21.0727245473 8.40E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.93856407 -21.0811255806 -8.40E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.93856440 -21.0727244163 8.40E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.93856420 -21.0811255022 -8.40E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.93856432 -21.0727243691 8.40E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.93856425 -21.0811254738 -8.40E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.93856429 -21.0727243518 8.40E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.93856427 -21.0811254633 -8.40E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0727243453 8.40E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0811254594 -8.40E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0727243430 8.40E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0811254579 -8.40E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0727243421 8.40E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0811254574 -8.40E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0727243418 8.40E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0811254572 -8.40E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0727243417 8.40E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0811254572 -8.40E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0727243416 8.40E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0811254571 -8.40E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0727243416 8.40E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0811254571 -8.40E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0727243416 8.40E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.93856428 -21.0811254571 -8.40E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0353873853 -0.0353873853
- Core density on regular grids: 7.6722083342 -0.3277916658
- Total charge density on r-space grids: -0.3631790511
- Total charge density g-space grids: -0.3631790511
-
- Overlap energy of the core charge distribution: 0.00000000000041
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.01521651600538
- Hartree energy: 13.74098341710239
- Exchange-correlation energy: -4.00443484431182
-
- Total energy: -21.08112545711847
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.687643035603536
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 8.63748428 -7.95304768 -0.95127537
- 2 2 H -0.50915506 0.38535189 0.64179704
- 3 2 H -0.28575751 -0.20765045 0.19619372
- SUM OF ATOMIC FORCES 7.84257172 -7.77534623 -0.11328461 11.04421901
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 172
- TIME [fs] = 17.200000
- CONSERVED QUANTITY [hartree] = -0.134280526766E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.47 0.37
- ENERGY DRIFT PER ATOM [K] = 0.260497455302E+05 0.116152799754E+05
- POTENTIAL ENERGY[hartree] = -0.206876430356E+02 -0.193339071458E+02
- KINETIC ENERGY [hartree] = 0.280297661266E+00 0.129203341050E+01
- TEMPERATURE [K] = 29503.632 135997.132
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.33659038 -20.8814210848 -2.09E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.76459293 -21.0701359411 -1.89E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.61634365 -21.1480216241 -7.79E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.80980130 -21.1954581531 -4.74E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.78462362 -21.2117821360 -1.63E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.85238367 -21.2264590756 -1.47E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.86112152 -21.2229847644 3.47E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.87165979 -21.2298777756 -6.89E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.88196827 -21.2220694097 7.81E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.87973380 -21.2283047295 -6.24E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.88528937 -21.2202824323 8.02E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.88273877 -21.2269953327 -6.71E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.88505272 -21.2193159639 7.68E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.88375075 -21.2263781350 -7.06E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.88458933 -21.2189219002 7.46E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.88406645 -21.2261419145 -7.22E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.88434423 -21.2187828408 7.36E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.88415959 -21.2260617521 -7.28E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.88424612 -21.2187381936 7.32E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.88418616 -21.2260367069 -7.30E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.88421210 -21.2187247981 7.31E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.88419370 -21.2260293335 -7.30E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.88420137 -21.2187209624 7.31E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.88419591 -21.2260272437 -7.31E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.88419821 -21.2187198884 7.31E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.88419660 -21.2260266579 -7.31E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.88419732 -21.2187195847 7.31E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.88419684 -21.2260264896 -7.31E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.88419708 -21.2187194943 7.31E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.88419693 -21.2260264381 -7.31E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.88419701 -21.2187194652 7.31E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.88419696 -21.2260264210 -7.31E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.88419699 -21.2187194550 7.31E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.88419697 -21.2260264148 -7.31E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2187194511 7.31E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2260264124 -7.31E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2187194496 7.31E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2260264115 -7.31E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2187194491 7.31E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2260264111 -7.31E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2187194488 7.31E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2260264110 -7.31E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2187194488 7.31E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2260264109 -7.31E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2187194487 7.31E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2260264109 -7.31E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2187194487 7.31E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2260264109 -7.31E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2187194487 7.31E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.88419698 -21.2260264109 -7.31E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0357818162 -0.0357818162
- Core density on regular grids: 7.6709591661 -0.3290408339
- Total charge density on r-space grids: -0.3648226500
- Total charge density g-space grids: -0.3648226500
-
- Overlap energy of the core charge distribution: 0.00000000000127
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.95794734825124
- Hartree energy: 13.65482262317895
- Exchange-correlation energy: -4.00590583642912
-
- Total energy: -21.22602641091249
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.877383423842502
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 7.46171059 -5.11392783 -2.84483899
- 2 2 H -0.20830558 -0.11805591 0.94056854
- 3 2 H 0.21121172 -0.02481010 0.36635427
- SUM OF ATOMIC FORCES 7.46461673 -5.25679384 -1.53791618 9.25848641
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 173
- TIME [fs] = 17.300000
- CONSERVED QUANTITY [hartree] = -0.134924318303E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.43 0.37
- ENERGY DRIFT PER ATOM [K] = 0.192733106725E+05 0.116595460488E+05
- POTENTIAL ENERGY[hartree] = -0.208773834238E+02 -0.193428289740E+02
- KINETIC ENERGY [hartree] = 0.396183943781E+00 0.128685508988E+01
- TEMPERATURE [K] = 41701.615 135452.071
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.21640629 -21.0075120997 -2.10E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.77557927 -21.1682095594 -1.61E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.62105811 -21.2378290689 -6.96E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.76431947 -21.2827715333 -4.49E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.73861226 -21.2989518472 -1.62E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.79334657 -21.3143293407 -1.54E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.79779262 -21.3125964508 1.73E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.80942452 -21.3200208503 -7.42E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.81676859 -21.3136526742 6.37E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.81685330 -21.3197658862 -6.11E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.82114155 -21.3127156582 7.05E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.81976886 -21.3189508162 -6.24E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.82166873 -21.3120150788 6.94E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.82078835 -21.3184723754 -6.46E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.82151701 -21.3116826930 6.79E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.82111492 -21.3182637643 -6.58E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.82136889 -21.3115516776 6.71E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.82121209 -21.3181853864 -6.63E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.82129448 -21.3115055843 6.68E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.82123916 -21.3181587316 -6.65E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.82126441 -21.3114906813 6.67E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.82124628 -21.3181503448 -6.66E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.82125369 -21.3114861884 6.66E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.82124808 -21.3181478746 -6.66E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.82125019 -21.3114849141 6.66E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.82124853 -21.3181471878 -6.66E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.82124913 -21.3114845710 6.66E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.82124865 -21.3181470056 -6.66E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.82124883 -21.3114844819 6.66E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.82124869 -21.3181469585 -6.66E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.82124875 -21.3114844587 6.66E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.82124871 -21.3181469461 -6.66E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.82124873 -21.3114844523 6.66E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3181469425 -6.66E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3114844503 6.66E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3181469413 -6.66E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3114844495 6.66E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3181469408 -6.66E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3114844492 6.66E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3181469406 -6.66E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3114844491 6.66E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3181469405 -6.66E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3114844490 6.66E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3181469405 -6.66E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3114844490 6.66E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3181469405 -6.66E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3114844490 6.66E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3181469405 -6.66E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3114844490 6.66E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.82124872 -21.3181469405 -6.66E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0361613080 -0.0361613080
- Core density on regular grids: 7.6784597075 -0.3215402925
- Total charge density on r-space grids: -0.3577016005
- Total charge density g-space grids: -0.3577016005
-
- Overlap energy of the core charge distribution: 0.00000000000348
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.91731602001986
- Hartree energy: 13.60636573545368
- Exchange-correlation energy: -4.00893815001662
-
- Total energy: -21.31814694045443
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -21.002789541205438
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 5.49609945 -1.39633569 -4.17733613
- 2 2 H 0.16087412 -0.59727441 1.08916159
- 3 2 H 0.65030363 0.17368483 0.48966755
- SUM OF ATOMIC FORCES 6.30727720 -1.81992527 -2.59850698 7.06017792
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 174
- TIME [fs] = 17.400000
- CONSERVED QUANTITY [hartree] = -0.135395719048E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.48 0.37
- ENERGY DRIFT PER ATOM [K] = 0.143114305233E+05 0.116747867642E+05
- POTENTIAL ENERGY[hartree] = -0.210027895412E+02 -0.193523689772E+02
- KINETIC ENERGY [hartree] = 0.462445672898E+00 0.128211710473E+01
- TEMPERATURE [K] = 48676.207 134953.359
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.04236098 -21.0384043649 -2.10E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.77028374 -21.1848845214 -1.46E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.58245690 -21.2502194974 -6.53E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.69103819 -21.2937233987 -4.35E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.67314501 -21.3096209553 -1.59E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.71280860 -21.3252126605 -1.56E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.72042153 -21.3241352785 1.08E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.73005318 -21.3318123313 -7.68E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.73711222 -21.3260421871 5.77E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.73791694 -21.3321577236 -6.12E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.74163304 -21.3255192474 6.64E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.74093445 -21.3315968039 -6.08E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.74251235 -21.3249670562 6.63E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.74196353 -21.3312011368 -6.23E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.74255532 -21.3246763113 6.52E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.74228316 -21.3310133885 -6.34E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.74248635 -21.3245536523 6.46E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.74237405 -21.3309383123 -6.38E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.74243902 -21.3245079756 6.43E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.74239752 -21.3309113464 -6.40E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.74241705 -21.3244924126 6.42E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.74240288 -21.3309024160 -6.41E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.74240844 -21.3244874818 6.41E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.74240390 -21.3308996557 -6.41E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.74240541 -21.3244860181 6.41E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.74240403 -21.3308988548 -6.41E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.74240443 -21.3244856093 6.41E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.74240403 -21.3308986359 -6.41E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.74240413 -21.3244855017 6.41E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3308985793 -6.41E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.74240405 -21.3244854746 6.41E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3308985653 -6.41E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.74240403 -21.3244854679 6.41E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3308985618 -6.41E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3244854662 6.41E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3308985608 -6.41E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3244854657 6.41E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3308985605 -6.41E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3244854655 6.41E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3308985604 -6.41E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3244854654 6.41E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3308985603 -6.41E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3244854654 6.41E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3308985603 -6.41E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3244854653 6.41E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3308985603 -6.41E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3244854653 6.41E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3308985603 -6.41E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3244854653 6.41E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.74240402 -21.3308985603 -6.41E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0363059582 -0.0363059582
- Core density on regular grids: 7.6882804954 -0.3117195046
- Total charge density on r-space grids: -0.3480254628
- Total charge density g-space grids: -0.3480254628
-
- Overlap energy of the core charge distribution: 0.00000000000727
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.89895987338794
- Hartree energy: 13.61556954476036
- Exchange-correlation energy: -4.01253743250601
-
- Total energy: -21.33089856026527
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -21.035640642923738
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 2.70380958 2.44940767 -4.87028064
- 2 2 H 0.50300924 -0.91741127 1.08531691
- 3 2 H 0.93462105 0.35361895 0.53623952
- SUM OF ATOMIC FORCES 4.14143987 1.88561536 -3.24872420 5.59117863
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 175
- TIME [fs] = 17.500000
- CONSERVED QUANTITY [hartree] = -0.135660779860E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.47 0.37
- ENERGY DRIFT PER ATOM [K] = 0.115214477122E+05 0.116739105410E+05
- POTENTIAL ENERGY[hartree] = -0.210356406429E+02 -0.193619876725E+02
- KINETIC ENERGY [hartree] = 0.455952971605E+00 0.127739616682E+01
- TEMPERATURE [K] = 47992.796 134456.442
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.86156602 -20.9893437075 -2.10E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.85910808 -21.1322961153 -1.43E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.52530276 -21.1967771453 -6.45E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.64411589 -21.2397137992 -4.29E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.61911123 -21.2555986141 -1.59E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.65283958 -21.2710590424 -1.55E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.66332957 -21.2701316024 9.27E-04
- 8 P_Mix/Diag. 0.40E+00 0.0 0.67179579 -21.2777236745 -7.59E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.67941105 -21.2721081779 5.62E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.68042361 -21.2781180931 -6.01E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.68404209 -21.2716146294 6.50E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.68364074 -21.2775716099 -5.96E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.68507899 -21.2710662955 6.51E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.68470154 -21.2771752660 -6.11E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.68521221 -21.2707720028 6.40E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.68501697 -21.2769838840 -6.21E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.68518319 -21.2706457421 6.34E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.68510111 -21.2769060522 -6.26E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.68515120 -21.2705978851 6.31E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.68512057 -21.2768775796 -6.28E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.68513457 -21.2705812519 6.30E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.68512406 -21.2768679510 -6.29E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.68512767 -21.2705758586 6.29E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.68512430 -21.2768649006 -6.29E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.68512515 -21.2705742123 6.29E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.68512413 -21.2768639887 -6.29E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.68512431 -21.2705737366 6.29E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.68512402 -21.2768637301 -6.29E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.68512406 -21.2705736057 6.29E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.68512398 -21.2768636600 -6.29E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.68512398 -21.2705735710 6.29E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2768636416 -6.29E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2705735619 6.29E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2768636367 -6.29E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2705735595 6.29E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2768636353 -6.29E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2705735587 6.29E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2768636349 -6.29E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2705735584 6.29E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2768636347 -6.29E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2705735583 6.29E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2768636346 -6.29E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2705735583 6.29E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2768636346 -6.29E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2705735582 6.29E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2768636346 -6.29E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2705735582 6.29E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2768636346 -6.29E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2705735582 6.29E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.68512396 -21.2768636346 -6.29E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0360895947 -0.0360895947
- Core density on regular grids: 7.6927867379 -0.3072132621
- Total charge density on r-space grids: -0.3433028568
- Total charge density g-space grids: -0.3433028568
-
- Overlap energy of the core charge distribution: 0.00000000001027
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.89413888083753
- Hartree energy: 13.67645509911188
- Exchange-correlation energy: -4.01456706861520
-
- Total energy: -21.27686363457036
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.992906719427211
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -0.72961600 5.67388743 -4.99199698
- 2 2 H 0.71103747 -1.02872595 0.87135578
- 3 2 H 1.05093905 0.46159997 0.46860014
- SUM OF ATOMIC FORCES 1.03236052 5.10676146 -3.65204106 6.36256118
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 176
- TIME [fs] = 17.600000
- CONSERVED QUANTITY [hartree] = -0.135789191871E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.49 0.37
- ENERGY DRIFT PER ATOM [K] = 0.101698057874E+05 0.116653644913E+05
- POTENTIAL ENERGY[hartree] = -0.209929067194E+02 -0.193712542580E+02
- KINETIC ENERGY [hartree] = 0.388574440424E+00 0.127234604338E+01
- TEMPERATURE [K] = 40900.652 133924.875
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.85090492 -20.9172476533 -2.09E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.83805788 -21.0506953663 -1.33E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.54209981 -21.1115404759 -6.08E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.65612979 -21.1531307111 -4.16E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.62399771 -21.1687730635 -1.56E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.65933785 -21.1841833402 -1.54E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.66425275 -21.1838825172 3.01E-04
- 8 P_Mix/Diag. 0.40E+00 0.0 0.67373955 -21.1914803323 -7.60E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.67942568 -21.1864998321 4.98E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.68101748 -21.1923311238 -5.83E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.68408825 -21.1863353428 6.00E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.68393434 -21.1919888227 -5.65E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.68525816 -21.1859110698 6.08E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.68496450 -21.1916627214 -5.75E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.68546719 -21.1856537061 6.01E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.68529410 -21.1914902892 -5.84E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.68546839 -21.1855355717 5.95E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.68539000 -21.1914158885 -5.88E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.68544599 -21.1854884157 5.93E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.68541498 -21.1913873246 -5.90E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.68543171 -21.1854712715 5.92E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.68542051 -21.1913772409 -5.91E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.68542515 -21.1854654805 5.91E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.68542138 -21.1913739191 -5.91E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.68542256 -21.1854636469 5.91E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.68542137 -21.1913728915 -5.91E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.68542164 -21.1854631010 5.91E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.68542128 -21.1913725925 -5.91E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.68542134 -21.1854629483 5.91E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.68542124 -21.1913725108 -5.91E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.68542124 -21.1854629082 5.91E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.68542122 -21.1913724899 -5.91E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.68542122 -21.1854628984 5.91E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1913724849 -5.91E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1854628961 5.91E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1913724837 -5.91E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1854628955 5.91E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1913724834 -5.91E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1854628954 5.91E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1913724833 -5.91E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1854628953 5.91E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1913724833 -5.91E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1854628953 5.91E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1913724832 -5.91E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1854628953 5.91E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1913724832 -5.91E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1854628953 5.91E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1913724832 -5.91E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1854628953 5.91E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.68542121 -21.1913724832 -5.91E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0355655359 -0.0355655359
- Core density on regular grids: 7.6894165569 -0.3105834431
- Total charge density on r-space grids: -0.3461489790
- Total charge density g-space grids: -0.3461489790
-
- Overlap energy of the core charge distribution: 0.00000000000953
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.88615487158668
- Hartree energy: 13.76842393322152
- Exchange-correlation energy: -4.01306074213479
-
- Total energy: -21.19137248323190
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.916608798937386
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -4.07075957 7.96301881 -4.58779619
- 2 2 H 0.74907613 -0.95377929 0.41878447
- 3 2 H 1.02644771 0.46379798 0.28502984
- SUM OF ATOMIC FORCES -2.29523573 7.47303750 -3.88398188 8.72924463
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 177
- TIME [fs] = 17.700000
- CONSERVED QUANTITY [hartree] = -0.135882312031E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.47 0.37
- ENERGY DRIFT PER ATOM [K] = 0.918963959334E+04 0.116513773450E+05
- POTENTIAL ENERGY[hartree] = -0.209166087989E+02 -0.193799850746E+02
- KINETIC ENERGY [hartree] = 0.293446641969E+00 0.126681553828E+01
- TEMPERATURE [K] = 30887.670 133342.744
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 1.99274781 -20.8470558217 -2.08E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74993897 -20.9739827442 -1.27E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.60756379 -21.0317608121 -5.78E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.70602251 -21.0723300765 -4.06E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.67591039 -21.0874748808 -1.51E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.71463589 -21.1028748933 -1.54E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.71415514 -21.1027921906 8.27E-05
- 8 P_Mix/Diag. 0.40E+00 0.0 0.72509579 -21.1105031021 -7.71E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.72870719 -21.1058186829 4.68E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.73070590 -21.1116691867 -5.85E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.73320102 -21.1059076926 5.76E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.73310666 -21.1114964511 -5.59E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.73432701 -21.1056000792 5.90E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.73401208 -21.1112432642 -5.64E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.73452119 -21.1053886230 5.85E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.73432327 -21.1110983448 -5.71E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.73451527 -21.1052867930 5.81E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.73442196 -21.1110334333 -5.75E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.73448906 -21.1052450127 5.79E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.73445084 -21.1110079335 -5.76E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.73447284 -21.1052295477 5.78E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.73445856 -21.1109987948 -5.77E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.73446536 -21.1052242645 5.77E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.73446039 -21.1109957581 -5.77E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.73446238 -21.1052225839 5.77E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.73446075 -21.1109948174 -5.77E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.73446130 -21.1052220858 5.77E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.73446080 -21.1109945463 -5.77E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.73446094 -21.1052219491 5.77E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.73446079 -21.1109944743 -5.77E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.73446083 -21.1052219149 5.77E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.73446079 -21.1109944570 -5.77E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.73446079 -21.1052219074 5.77E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1109944534 -5.77E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.73446079 -21.1052219060 5.77E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1109944528 -5.77E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1052219058 5.77E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1109944528 -5.77E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1052219058 5.77E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1109944528 -5.77E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1052219058 5.77E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1109944528 -5.77E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1052219058 5.77E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1109944527 -5.77E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1052219058 5.77E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1109944527 -5.77E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1052219058 5.77E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1109944527 -5.77E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1052219058 5.77E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.73446078 -21.1109944527 -5.77E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0351499118 -0.0351499118
- Core density on regular grids: 7.6816298459 -0.3183701541
- Total charge density on r-space grids: -0.3535200659
- Total charge density g-space grids: -0.3535200659
-
- Overlap energy of the core charge distribution: 0.00000000000608
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.88719049090926
- Hartree energy: 13.84453800663774
- Exchange-correlation energy: -4.00983240437411
-
- Total energy: -21.11099445273587
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.834038643188375
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -6.55076992 9.29421046 -3.57050825
- 2 2 H 0.64604680 -0.72762187 -0.15337920
- 3 2 H 0.86690267 0.36698047 0.03876392
- SUM OF ATOMIC FORCES -5.03782044 8.93356905 -3.68512353 10.89809278
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 178
- TIME [fs] = 17.800000
- CONSERVED QUANTITY [hartree] = -0.135826751376E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.47 0.37
- ENERGY DRIFT PER ATOM [K] = 0.977446114500E+04 0.116408328720E+05
- POTENTIAL ENERGY[hartree] = -0.208340386432E+02 -0.193881539149E+02
- KINETIC ENERGY [hartree] = 0.209438556037E+00 0.126087521816E+01
- TEMPERATURE [K] = 22045.129 132717.476
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.14908534 -20.7734804788 -2.08E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74324479 -20.9204319460 -1.47E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.62605742 -20.9847862749 -6.44E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.75711054 -21.0275051226 -4.27E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.72880908 -21.0427887243 -1.53E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.78011037 -21.0579749752 -1.52E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.78125083 -21.0565804585 1.39E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.79354408 -21.0640959829 -7.52E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.79884712 -21.0581858532 5.91E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.79988460 -21.0642584715 -6.07E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.80329344 -21.0575637168 6.69E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.80242287 -21.0636434612 -6.08E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.80401578 -21.0569883356 6.66E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.80333089 -21.0632377422 -6.25E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.80396766 -21.0566963353 6.54E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.80362858 -21.0630510805 -6.35E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.80385883 -21.0565762968 6.47E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.80371922 -21.0629782923 -6.40E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.80379652 -21.0565326848 6.45E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.80374504 -21.0629528017 -6.42E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.80376951 -21.0565182144 6.43E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.80375198 -21.0629445920 -6.43E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.80375936 -21.0565137656 6.43E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.80375375 -21.0629421341 -6.43E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.80375591 -21.0565124901 6.43E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.80375420 -21.0629414467 -6.43E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.80375482 -21.0565121478 6.43E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.80375432 -21.0629412665 -6.43E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.80375450 -21.0565120614 6.43E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.80375436 -21.0629412217 -6.43E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.80375441 -21.0565120404 6.43E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.80375437 -21.0629412109 -6.43E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.80375439 -21.0565120353 6.43E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0629412081 -6.43E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0565120338 6.43E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0629412072 -6.43E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0565120332 6.43E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0629412069 -6.43E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0565120330 6.43E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0629412068 -6.43E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0565120329 6.43E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0629412067 -6.43E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0565120329 6.43E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0629412066 -6.43E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0565120328 6.43E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0629412066 -6.43E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0565120328 6.43E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0629412066 -6.43E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0565120328 6.43E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.80375438 -21.0629412066 -6.43E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0351464458 -0.0351464458
- Core density on regular grids: 7.6750074792 -0.3249925208
- Total charge density on r-space grids: -0.3601389666
- Total charge density g-space grids: -0.3601389666
-
- Overlap energy of the core charge distribution: 0.00000000000296
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.91580996520208
- Hartree energy: 13.86218905476730
- Exchange-correlation energy: -4.00804968068444
-
- Total energy: -21.06294120662694
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.760188673786459
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -7.95355235 9.68758120 -1.91409648
- 2 2 H 0.42904841 -0.36264618 -0.63998879
- 3 2 H 0.55964885 0.20698433 -0.19283612
- SUM OF ATOMIC FORCES -6.96485509 9.53191936 -2.74692139 12.12073719
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 179
- TIME [fs] = 17.900000
- CONSERVED QUANTITY [hartree] = -0.135465752269E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.47 0.37
- ENERGY DRIFT PER ATOM [K] = 0.135742733378E+05 0.116516342153E+05
- POTENTIAL ENERGY[hartree] = -0.207601886738E+02 -0.193958189135E+02
- KINETIC ENERGY [hartree] = 0.166485790138E+00 0.125476131074E+01
- TEMPERATURE [K] = 17523.997 132073.937
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.29914888 -20.7097813023 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74131164 -20.9029378055 -1.93E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.58442333 -20.9821115011 -7.92E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.78802912 -21.0298518053 -4.77E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.76468142 -21.0459856463 -1.61E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.83562251 -21.0605411487 -1.46E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.84577722 -21.0563299172 4.21E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.85652659 -21.0632209827 -6.89E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.86757727 -21.0547056149 8.52E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.86499993 -21.0611631445 -6.46E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.87085599 -21.0525700697 8.59E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.86809206 -21.0596388163 -7.07E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.87050110 -21.0514706501 8.17E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.86911554 -21.0589444521 -7.47E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.86997888 -21.0510333507 7.91E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.86942966 -21.0586841575 -7.65E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.86971303 -21.0508817775 7.80E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.86952124 -21.0585972279 -7.72E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.86960904 -21.0508338045 7.76E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.86954732 -21.0585704083 -7.74E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.86957367 -21.0508195572 7.75E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.86955484 -21.0585625730 -7.74E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.86956270 -21.0508154904 7.75E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.86955712 -21.0585603502 -7.74E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.86955953 -21.0508143415 7.75E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.86955787 -21.0585597179 -7.75E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.86955864 -21.0508140080 7.75E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.86955814 -21.0585595303 -7.75E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.86955840 -21.0508139047 7.75E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.86955824 -21.0585594702 -7.75E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.86955833 -21.0508138697 7.75E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.86955828 -21.0585594493 -7.75E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.86955831 -21.0508138570 7.75E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.86955829 -21.0585594415 -7.75E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.86955831 -21.0508138522 7.75E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.86955830 -21.0585594386 -7.75E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.86955830 -21.0508138503 7.75E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.86955830 -21.0585594374 -7.75E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.86955830 -21.0508138496 7.75E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.86955830 -21.0585594370 -7.75E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.86955830 -21.0508138493 7.75E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.86955830 -21.0585594368 -7.75E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.86955830 -21.0508138492 7.75E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.86955830 -21.0585594367 -7.75E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.86955830 -21.0508138491 7.75E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.86955830 -21.0585594367 -7.75E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.86955830 -21.0508138491 7.75E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.86955830 -21.0585594367 -7.75E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.86955830 -21.0508138491 7.75E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.86955830 -21.0585594367 -7.75E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0354702329 -0.0354702329
- Core density on regular grids: 7.6737527604 -0.3262472396
- Total charge density on r-space grids: -0.3617174725
- Total charge density g-space grids: -0.3617174725
-
- Overlap energy of the core charge distribution: 0.00000000000127
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.96504174542003
- Hartree energy: 13.81765965217667
- Exchange-correlation energy: -4.00837028837246
-
- Total energy: -21.05855943668933
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.709316434471106
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -8.43135800 9.09864712 0.14232228
- 2 2 H 0.11767921 0.10246500 -0.94287694
- 3 2 H 0.12813391 0.02451768 -0.36393197
- SUM OF ATOMIC FORCES -8.18554488 9.22562980 -1.16448662 12.38835821
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 180
- TIME [fs] = 18.000000
- CONSERVED QUANTITY [hartree] = -0.134835432326E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.37
- ENERGY DRIFT PER ATOM [K] = 0.202089086109E+05 0.116991746287E+05
- POTENTIAL ENERGY[hartree] = -0.207093164345E+02 -0.194031161220E+02
- KINETIC ENERGY [hartree] = 0.173959522669E+00 0.124875685636E+01
- TEMPERATURE [K] = 18310.669 131441.919
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.40484593 -20.6829226736 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.73212081 -20.9270012164 -2.44E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.52554417 -21.0206826113 -9.37E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.80692158 -21.0735893249 -5.29E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.79228612 -21.0902690622 -1.67E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.87984069 -21.1037469659 -1.35E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.90322433 -21.0957375123 8.01E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.90748629 -21.1019144238 -6.18E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.92602326 -21.0901511103 1.18E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.91803730 -21.0972983308 -7.15E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.92659009 -21.0864138492 1.09E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.92172969 -21.0948738893 -8.46E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.92487033 -21.0848453907 1.00E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.92289344 -21.0939384866 -9.09E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.92391648 -21.0842998529 9.64E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.92323798 -21.0936267820 -9.33E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.92355044 -21.0841285153 9.50E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.92333802 -21.0935310879 -9.40E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.92343125 -21.0840775633 9.45E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.92336772 -21.0935028498 -9.43E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.92339592 -21.0840626431 9.44E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.92337704 -21.0934945297 -9.43E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.92338594 -21.0840581783 9.44E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.92338017 -21.0934919953 -9.43E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.92338314 -21.0840567727 9.44E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.92338128 -21.0934911788 -9.43E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.92338232 -21.0840563023 9.43E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.92338169 -21.0934908999 -9.43E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.92338207 -21.0840561367 9.43E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.92338184 -21.0934908004 -9.43E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.92338198 -21.0840560765 9.43E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.92338190 -21.0934907641 -9.43E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.92338195 -21.0840560543 9.43E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.92338192 -21.0934907507 -9.43E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.92338194 -21.0840560461 9.43E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.92338193 -21.0934907457 -9.43E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.92338193 -21.0840560431 9.43E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.92338193 -21.0934907439 -9.43E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.92338193 -21.0840560420 9.43E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.92338193 -21.0934907433 -9.43E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.92338193 -21.0840560416 9.43E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.92338193 -21.0934907430 -9.43E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.92338193 -21.0840560415 9.43E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.92338193 -21.0934907429 -9.43E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.92338193 -21.0840560414 9.43E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.92338193 -21.0934907429 -9.43E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.92338193 -21.0840560414 9.43E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.92338193 -21.0934907429 -9.43E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.92338193 -21.0840560414 9.43E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.92338193 -21.0934907429 -9.43E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0359848191 -0.0359848191
- Core density on regular grids: 7.6783297666 -0.3216702334
- Total charge density on r-space grids: -0.3576550525
- Total charge density g-space grids: -0.3576550525
-
- Overlap energy of the core charge distribution: 0.00000000000055
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.01904861877752
- Hartree energy: 13.73031679705344
- Exchange-correlation energy: -4.00996561280024
-
- Total energy: -21.09349074288356
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.688017202967174
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -8.13415270 7.42720710 2.16654354
- 2 2 H -0.23664981 0.55391136 -1.07956881
- 3 2 H -0.33519947 -0.15357277 -0.46885977
- SUM OF ATOMIC FORCES -8.70600198 7.82754569 0.61811497 11.72377961
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 181
- TIME [fs] = 18.100000
- CONSERVED QUANTITY [hartree] = -0.134081970191E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.50 0.37
- ENERGY DRIFT PER ATOM [K] = 0.281397166189E+05 0.117900063524E+05
- POTENTIAL ENERGY[hartree] = -0.206880172030E+02 -0.194102150230E+02
- KINETIC ENERGY [hartree] = 0.222577626579E+00 0.124308735786E+01
- TEMPERATURE [K] = 23428.124 130845.158
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.48034916 -20.6867649664 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.71776946 -20.9801509366 -2.93E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.45915636 -21.0869079555 -1.07E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.79797150 -21.1450502288 -5.81E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.80121275 -21.1627939424 -1.77E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.90327529 -21.1750605774 -1.23E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.94335582 -21.1629290530 1.21E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.93892405 -21.1682408717 -5.31E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.96624357 -21.1528878521 1.54E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.95263180 -21.1608095072 -7.92E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.96388930 -21.1474191968 1.34E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.95718959 -21.1574282914 -1.00E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.96094412 -21.1453577346 1.21E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.95852747 -21.1562372991 -1.09E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.95966495 -21.1446928250 1.15E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.95890518 -21.1558646611 -1.12E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.95923839 -21.1444933747 1.14E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.95901375 -21.1557538242 -1.13E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.95911295 -21.1444345849 1.13E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.95904698 -21.1557208814 -1.13E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.95907807 -21.1444168000 1.13E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.95905798 -21.1557107213 -1.13E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.95906835 -21.1444111288 1.13E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.95906185 -21.1557074104 -1.13E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.95906548 -21.1444092165 1.13E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.95906325 -21.1557062753 -1.13E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.95906456 -21.1444085448 1.13E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.95906377 -21.1557058730 -1.13E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.95906425 -21.1444083035 1.13E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.95906396 -21.1557057281 -1.13E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.95906413 -21.1444082163 1.13E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.95906403 -21.1557056757 -1.13E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.95906409 -21.1444081847 1.13E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.95906405 -21.1557056567 -1.13E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.95906408 -21.1444081733 1.13E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.95906406 -21.1557056499 -1.13E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.95906407 -21.1444081692 1.13E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.95906407 -21.1557056474 -1.13E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.95906407 -21.1444081677 1.13E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.95906407 -21.1557056465 -1.13E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.95906407 -21.1444081672 1.13E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.95906407 -21.1557056462 -1.13E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.95906407 -21.1444081670 1.13E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.95906407 -21.1557056461 -1.13E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.95906407 -21.1444081669 1.13E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.95906407 -21.1557056461 -1.13E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.95906407 -21.1444081669 1.13E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.95906407 -21.1557056460 -1.13E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.95906407 -21.1444081669 1.13E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.95906407 -21.1557056460 -1.13E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0365920431 -0.0365920431
- Core density on regular grids: 7.6841866361 -0.3158133639
- Total charge density on r-space grids: -0.3524054070
- Total charge density g-space grids: -0.3524054070
-
- Overlap energy of the core charge distribution: 0.00000000000029
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.06511371391779
- Hartree energy: 13.62377701540320
- Exchange-correlation energy: -4.01170582944727
-
- Total energy: -21.15570564604084
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.696916760630458
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -7.10584415 4.64808419 3.77072195
- 2 2 H -0.53961187 0.86413492 -1.05878362
- 3 2 H -0.71321741 -0.30642843 -0.50418311
- SUM OF ATOMIC FORCES -8.35867342 5.20579069 2.20775522 10.09167286
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 182
- TIME [fs] = 18.200000
- CONSERVED QUANTITY [hartree] = -0.133391193507E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.37
- ENERGY DRIFT PER ATOM [K] = 0.354107087627E+05 0.119197904315E+05
- POTENTIAL ENERGY[hartree] = -0.206969167606E+02 -0.194172848127E+02
- KINETIC ENERGY [hartree] = 0.293520705893E+00 0.123786995867E+01
- TEMPERATURE [K] = 30895.466 130295.983
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.49129551 -20.7129634352 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.69658888 -21.0426431074 -3.30E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.40999853 -21.1586551759 -1.16E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.74342200 -21.2210869997 -6.24E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.77550590 -21.2404704849 -1.94E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.88422116 -21.2519070626 -1.14E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.94342403 -21.2364112228 1.55E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.93343529 -21.2408854053 -4.47E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.96799897 -21.2222807456 1.86E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.95166290 -21.2308678161 -8.59E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.96409226 -21.2152006721 1.57E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.95662501 -21.2265989992 -1.14E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.96043996 -21.2126833042 1.39E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.95792150 -21.2251695906 -1.25E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.95900407 -21.2119058582 1.33E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.95825319 -21.2247376701 -1.28E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.95856148 -21.2116778495 1.31E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.95834725 -21.2246107430 -1.29E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.95843973 -21.2116103310 1.30E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.95837724 -21.2245724746 -1.30E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.95840725 -21.2115893123 1.30E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.95838784 -21.2245602775 -1.30E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.95839822 -21.2115823558 1.30E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.95839174 -21.2245561634 -1.30E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.95839546 -21.2115799417 1.30E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.95839318 -21.2245547208 -1.30E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.95839454 -21.2115790824 1.30E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.95839372 -21.2245542055 -1.30E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.95839421 -21.2115787738 1.30E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.95839391 -21.2245540205 -1.30E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.95839409 -21.2115786630 1.30E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.95839398 -21.2245539541 -1.30E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.95839404 -21.2115786233 1.30E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.95839400 -21.2245539304 -1.30E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.95839403 -21.2115786091 1.30E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.95839401 -21.2245539219 -1.30E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.95839402 -21.2115786040 1.30E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.95839402 -21.2245539188 -1.30E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.95839402 -21.2115786021 1.30E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.95839402 -21.2245539177 -1.30E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.95839402 -21.2115786015 1.30E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.95839402 -21.2245539173 -1.30E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.95839402 -21.2115786013 1.30E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.95839402 -21.2245539172 -1.30E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.95839402 -21.2115786012 1.30E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.95839402 -21.2245539171 -1.30E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.95839402 -21.2115786011 1.30E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.95839402 -21.2245539171 -1.30E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.95839402 -21.2115786011 1.30E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.95839402 -21.2245539171 -1.30E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0370574100 -0.0370574100
- Core density on regular grids: 7.6854094249 -0.3145905751
- Total charge density on r-space grids: -0.3516479852
- Total charge density g-space grids: -0.3516479852
-
- Overlap energy of the core charge distribution: 0.00000000000020
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.09373225954493
- Hartree energy: 13.52728418893657
- Exchange-correlation energy: -4.01267981968418
-
- Total energy: -21.22455391711734
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.727996156796692
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -5.33591325 1.08089998 4.75327821
- 2 2 H -0.70155417 0.97478744 -0.84240415
- 3 2 H -0.94178320 -0.40482333 -0.45157815
- SUM OF ATOMIC FORCES -6.97925062 1.65086408 3.45929591 7.96253852
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 183
- TIME [fs] = 18.300000
- CONSERVED QUANTITY [hartree] = -0.132941930721E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.48 0.37
- ENERGY DRIFT PER ATOM [K] = 0.401395686970E+05 0.120739968701E+05
- POTENTIAL ENERGY[hartree] = -0.207279961568E+02 -0.194244471698E+02
- KINETIC ENERGY [hartree] = 0.360636549732E+00 0.123307633348E+01
- TEMPERATURE [K] = 37959.960 129791.415
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.37971148 -20.7443071285 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.65619881 -21.0863661669 -3.42E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.40222854 -21.2055967487 -1.19E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.65499364 -21.2697061018 -6.41E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.71967807 -21.2897277930 -2.00E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.80182189 -21.3009561748 -1.12E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.88700368 -21.2836110603 1.73E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.88538931 -21.2880117410 -4.40E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.91648233 -21.2676291646 2.04E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.90246256 -21.2768977765 -9.27E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.91307110 -21.2599229124 1.70E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.90723208 -21.2723105592 -1.24E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.90986364 -21.2572677024 1.50E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.90778027 -21.2708154348 -1.35E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.90855784 -21.2564651737 1.44E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.90800616 -21.2703708476 -1.39E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.90819365 -21.2562317863 1.41E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.90802803 -21.2702404683 -1.40E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.90809364 -21.2561620271 1.41E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.90805097 -21.2702006082 -1.40E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.90807022 -21.2561398859 1.41E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.90805567 -21.2701876501 -1.40E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.90806343 -21.2561324074 1.41E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.90805900 -21.2701832027 -1.41E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.90806156 -21.2561297818 1.41E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.90805984 -21.2701816303 -1.41E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.90806086 -21.2561288432 1.41E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.90806028 -21.2701810675 -1.41E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.90806063 -21.2561285066 1.41E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.90806040 -21.2701808660 -1.41E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.90806054 -21.2561283861 1.41E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.90806046 -21.2701807939 -1.41E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.90806050 -21.2561283430 1.41E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.90806048 -21.2701807681 -1.41E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.90806049 -21.2561283277 1.41E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.90806048 -21.2701807589 -1.41E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.90806049 -21.2561283222 1.41E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.90806049 -21.2701807556 -1.41E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.90806049 -21.2561283202 1.41E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.90806049 -21.2701807545 -1.41E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.90806049 -21.2561283195 1.41E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.90806049 -21.2701807540 -1.41E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.90806049 -21.2561283192 1.41E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.90806049 -21.2701807539 -1.41E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.90806049 -21.2561283191 1.41E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.90806049 -21.2701807538 -1.41E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.90806049 -21.2561283191 1.41E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.90806049 -21.2701807538 -1.41E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.90806049 -21.2561283191 1.41E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.90806049 -21.2701807538 -1.41E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0371581957 -0.0371581957
- Core density on regular grids: 7.6805320407 -0.3194679593
- Total charge density on r-space grids: -0.3566261550
- Total charge density g-space grids: -0.3566261550
-
- Overlap energy of the core charge distribution: 0.00000000000018
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.10297834072249
- Hartree energy: 13.47252630789880
- Exchange-correlation energy: -4.01279485650587
-
- Total energy: -21.27018075379923
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.759969999934398
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -2.79814376 -2.53834001 5.07048636
- 2 2 H -0.69757741 0.90118905 -0.42062475
- 3 2 H -1.01837834 -0.42135186 -0.30243736
- SUM OF ATOMIC FORCES -4.51409951 -2.05850281 4.34742426 6.59656167
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 184
- TIME [fs] = 18.400000
- CONSERVED QUANTITY [hartree] = -0.132828380016E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.47 0.37
- ENERGY DRIFT PER ATOM [K] = 0.413347831553E+05 0.122330228826E+05
- POTENTIAL ENERGY[hartree] = -0.207599699999E+02 -0.194317054461E+02
- KINETIC ENERGY [hartree] = 0.393728013822E+00 0.122851465783E+01
- TEMPERATURE [K] = 41443.108 129311.261
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.32097217 -20.7559408362 -2.08E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74795538 -21.0866701652 -3.31E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.39453226 -21.2036393737 -1.17E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.62965301 -21.2666940788 -6.31E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.68334424 -21.2863336252 -1.96E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.73950973 -21.2980097714 -1.17E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.83580362 -21.2810521286 1.70E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.84655973 -21.2860361947 -4.98E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.86929709 -21.2661185856 1.99E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.85822560 -21.2756097197 -9.49E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.86717142 -21.2588289290 1.68E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.86352846 -21.2712611266 -1.24E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.86491171 -21.2563127023 1.49E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.86314813 -21.2698417293 -1.35E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.86376317 -21.2555463794 1.43E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.86342174 -21.2694166111 -1.39E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.86348879 -21.2553237015 1.41E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.86334631 -21.2692920856 -1.40E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.86339988 -21.2552566646 1.40E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.86337827 -21.2692537489 -1.40E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.86338513 -21.2552354321 1.40E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.86337296 -21.2692413106 -1.40E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.86337942 -21.2552282054 1.40E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.86337744 -21.2692370095 -1.40E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.86337854 -21.2552256720 1.40E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.86337716 -21.2692354906 -1.40E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.86337799 -21.2552247597 1.40E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.86337772 -21.2692349432 -1.40E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.86337788 -21.2552244329 1.40E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.86337771 -21.2692347472 -1.40E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.86337781 -21.2552243151 1.40E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.86337777 -21.2692346767 -1.40E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.86337780 -21.2552242730 1.40E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.86337777 -21.2692346515 -1.40E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.86337779 -21.2552242579 1.40E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.86337778 -21.2692346425 -1.40E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.86337778 -21.2552242525 1.40E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.86337778 -21.2692346393 -1.40E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.86337778 -21.2552242506 1.40E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.86337778 -21.2692346381 -1.40E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.86337778 -21.2552242499 1.40E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.86337778 -21.2692346377 -1.40E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.86337778 -21.2552242497 1.40E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.86337778 -21.2692346375 -1.40E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.86337778 -21.2552242496 1.40E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.86337778 -21.2692346375 -1.40E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.86337778 -21.2552242495 1.40E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.86337778 -21.2692346374 -1.40E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.86337778 -21.2552242495 1.40E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.86337778 -21.2692346374 -1.40E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0368385775 -0.0368385775
- Core density on regular grids: 7.6734484386 -0.3265515614
- Total charge density on r-space grids: -0.3633901388
- Total charge density g-space grids: -0.3633901388
-
- Overlap energy of the core charge distribution: 0.00000000000023
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.09177576331786
- Hartree energy: 13.48390748255306
- Exchange-correlation energy: -4.01202733739688
-
- Total energy: -21.26923463744057
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.774311953902799
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 0.35845966 -5.54705448 4.82071103
- 2 2 H -0.55817787 0.68004665 0.10215372
- 3 2 H -0.95667218 -0.35522745 -0.09192075
- SUM OF ATOMIC FORCES -1.15639038 -5.22223528 4.83094400 7.20742672
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 185
- TIME [fs] = 18.500000
- CONSERVED QUANTITY [hartree] = -0.133081465884E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.49 0.37
- ENERGY DRIFT PER ATOM [K] = 0.386708464597E+05 0.123759300370E+05
- POTENTIAL ENERGY[hartree] = -0.207743119539E+02 -0.194389627785E+02
- KINETIC ENERGY [hartree] = 0.372371325812E+00 0.122388685604E+01
- TEMPERATURE [K] = 39195.141 128824.147
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.22212694 -20.7639975452 -2.08E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.73972159 -21.0491347886 -2.85E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.40751133 -21.1547492650 -1.06E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.67809899 -21.2127618573 -5.80E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.71748156 -21.2301865260 -1.74E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.78672024 -21.2430600380 -1.29E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.84700308 -21.2300312903 1.30E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.85422086 -21.2361919484 -6.16E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.87492810 -21.2197750603 1.64E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.86840939 -21.2287111491 -8.94E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.87523024 -21.2142998155 1.44E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.87156198 -21.2253646617 -1.11E-02
- 13 P_Mix/Diag. 0.40E+00 0.0 0.87337384 -21.2122926256 1.31E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.87198456 -21.2242171352 -1.19E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.87247202 -21.2116651087 1.26E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.87205113 -21.2238684113 -1.22E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.87217816 -21.2114821731 1.24E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.87205945 -21.2237671619 -1.23E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.87209715 -21.2114291121 1.23E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.87206480 -21.2237373513 -1.23E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.87207706 -21.2114130087 1.23E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.87206772 -21.2237280719 -1.23E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.87207215 -21.2114077700 1.23E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.87206922 -21.2237249810 -1.23E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.87207086 -21.2114059591 1.23E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.87206985 -21.2237238971 -1.23E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.87207046 -21.2114053105 1.23E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.87207010 -21.2237235070 -1.23E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.87207032 -21.2114050754 1.23E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.87207019 -21.2237233655 -1.23E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.87207027 -21.2114049901 1.23E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.87207022 -21.2237233143 -1.23E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.87207025 -21.2114049593 1.23E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.87207023 -21.2237232959 -1.23E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2114049483 1.23E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2237232893 -1.23E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2114049443 1.23E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2237232869 -1.23E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2114049429 1.23E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2237232861 -1.23E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2114049424 1.23E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2237232858 -1.23E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2114049422 1.23E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2237232856 -1.23E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2114049421 1.23E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2237232856 -1.23E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2114049421 1.23E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2237232856 -1.23E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2114049421 1.23E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.87207024 -21.2237232856 -1.23E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0361841115 -0.0361841115
- Core density on regular grids: 7.6692812540 -0.3307187460
- Total charge density on r-space grids: -0.3669028575
- Total charge density g-space grids: -0.3669028575
-
- Overlap energy of the core charge distribution: 0.00000000000037
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.05593264127894
- Hartree energy: 13.56319882685806
- Exchange-correlation energy: -4.00996420781081
-
- Total energy: -21.22372328558827
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.773069522130573
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 3.42539036 -7.67981563 4.07419934
- 2 2 H -0.31879274 0.33101337 0.55668544
- 3 2 H -0.75729654 -0.23027578 0.11874564
- SUM OF ATOMIC FORCES 2.34930108 -7.57907803 4.74963042 9.24773640
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 186
- TIME [fs] = 18.600000
- CONSERVED QUANTITY [hartree] = -0.133676672022E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.37
- ENERGY DRIFT PER ATOM [K] = 0.324058128406E+05 0.124836175790E+05
- POTENTIAL ENERGY[hartree] = -0.207730695221E+02 -0.194461353954E+02
- KINETIC ENERGY [hartree] = 0.302466059951E+00 0.121893298079E+01
- TEMPERATURE [K] = 31837.038 128302.711
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.33872287 -20.7621831130 -2.08E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.72882053 -20.9938994574 -2.32E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.54333102 -21.0849811024 -9.11E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.73877744 -21.1374503743 -5.25E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.76222948 -21.1539135976 -1.65E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.83448633 -21.1681464513 -1.42E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.86389287 -21.1602534827 7.89E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.87278741 -21.1671414619 -6.89E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.88859479 -21.1551876781 1.20E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.88448244 -21.1628861056 -7.70E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.89083131 -21.1516501496 1.12E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.88762986 -21.1605903688 -8.94E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.88978108 -21.1501597682 1.04E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.88839081 -21.1597047105 -9.54E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.88904991 -21.1496473675 1.01E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.88856342 -21.1594138145 -9.77E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.88875473 -21.1494901021 9.92E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.88860339 -21.1593267451 -9.84E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.88865844 -21.1494447873 9.88E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.88861429 -21.1593018749 -9.86E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.88863073 -21.1494319648 9.87E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.88861809 -21.1592947813 -9.86E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.88862335 -21.1494282298 9.87E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.88861962 -21.1592926671 -9.86E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.88862144 -21.1494270657 9.87E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.88862027 -21.1592919886 -9.86E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.88862093 -21.1494266731 9.87E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.88862053 -21.1592917543 -9.87E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.88862077 -21.1494265325 9.87E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.88862063 -21.1592916693 -9.87E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.88862072 -21.1494264806 9.87E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.88862067 -21.1592916378 -9.87E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.88862070 -21.1494264613 9.87E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.88862068 -21.1592916262 -9.87E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1494264542 9.87E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1592916219 -9.87E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1494264516 9.87E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1592916203 -9.87E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1494264506 9.87E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1592916197 -9.87E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1494264503 9.87E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1592916195 -9.87E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1494264502 9.87E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1592916195 -9.87E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1494264501 9.87E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1592916194 -9.87E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1494264501 9.87E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1592916194 -9.87E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1494264501 9.87E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.88862069 -21.1592916194 -9.87E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0355468076 -0.0355468076
- Core density on regular grids: 7.6709823758 -0.3290176242
- Total charge density on r-space grids: -0.3645644317
- Total charge density g-space grids: -0.3645644317
-
- Overlap energy of the core charge distribution: 0.00000000000067
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.00778608582097
- Hartree energy: 13.67310164120083
- Exchange-correlation energy: -4.00728880052579
-
- Total energy: -21.15929161941815
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.766171848330686
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 5.73172141 -8.86981634 2.71228171
- 2 2 H -0.01321664 -0.10638784 0.85844988
- 3 2 H -0.40974027 -0.07161215 0.29022998
- SUM OF ATOMIC FORCES 5.30876449 -9.04781633 3.86096157 11.17823711
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 187
- TIME [fs] = 18.700000
- CONSERVED QUANTITY [hartree] = -0.134408659672E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.48 0.37
- ENERGY DRIFT PER ATOM [K] = 0.247010414233E+05 0.125489513963E+05
- POTENTIAL ENERGY[hartree] = -0.207661718483E+02 -0.194531944139E+02
- KINETIC ENERGY [hartree] = 0.215372474492E+00 0.121356634707E+01
- TEMPERATURE [K] = 22669.722 127737.829
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.29601659 -20.7750015516 -2.08E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74258807 -20.9545179816 -1.80E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.63249565 -21.0296960868 -7.52E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.78535343 -21.0764250578 -4.67E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.77766127 -21.0921073683 -1.57E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.83842737 -21.1070946442 -1.50E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.84930435 -21.1033519430 3.74E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.86085690 -21.1107038481 -7.35E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.87016354 -21.1025929851 8.11E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.86918934 -21.1092662644 -6.67E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.87391231 -21.1008938714 8.37E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.87198606 -21.1080203606 -7.13E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.87390144 -21.0999687925 8.05E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.87284547 -21.1074311174 -7.46E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.87352719 -21.0995934420 7.84E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.87309127 -21.1072070176 -7.61E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.87331387 -21.0994624945 7.74E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.87315808 -21.1071319304 -7.67E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.87322667 -21.0994211610 7.71E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.87317588 -21.1071088955 -7.69E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.87319634 -21.0994090298 7.70E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.87318077 -21.1071022679 -7.69E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.87318684 -21.0994056436 7.70E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.87318224 -21.1071004368 -7.69E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.87318409 -21.0994047190 7.70E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.87318274 -21.1070999351 -7.70E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.87318334 -21.0994044617 7.70E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.87318293 -21.1070997925 -7.70E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.87318314 -21.0994043851 7.70E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.87318301 -21.1070997485 -7.70E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.87318308 -21.0994043598 7.70E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.87318304 -21.1070997334 -7.70E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.87318307 -21.0994043506 7.70E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.87318305 -21.1070997278 -7.70E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.87318306 -21.0994043471 7.70E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.87318305 -21.1070997256 -7.70E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.87318306 -21.0994043457 7.70E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.87318306 -21.1070997247 -7.70E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.87318306 -21.0994043452 7.70E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.87318306 -21.1070997244 -7.70E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.87318306 -21.0994043450 7.70E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.87318306 -21.1070997243 -7.70E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.87318306 -21.0994043449 7.70E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.87318306 -21.1070997242 -7.70E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.87318306 -21.0994043449 7.70E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.87318306 -21.1070997242 -7.70E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.87318306 -21.0994043449 7.70E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.87318306 -21.1070997242 -7.70E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.87318306 -21.0994043449 7.70E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.87318306 -21.1070997242 -7.70E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0351435464 -0.0351435464
- Core density on regular grids: 7.6781281590 -0.3218718410
- Total charge density on r-space grids: -0.3570153874
- Total charge density g-space grids: -0.3570153874
-
- Overlap energy of the core charge distribution: 0.00000000000119
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.96214230578641
- Hartree energy: 13.76878996915049
- Exchange-correlation energy: -4.00514145322350
-
- Total energy: -21.10709972420024
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.765395148235427
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 7.15453051 -9.12966118 0.78264629
- 2 2 H 0.30307639 -0.52774709 1.01759896
- 3 2 H 0.04262838 0.09726389 0.41122034
- SUM OF ATOMIC FORCES 7.50023528 -9.56014438 2.21146560 12.35072750
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 188
- TIME [fs] = 18.800000
- CONSERVED QUANTITY [hartree] = -0.135031987726E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.37
- ENERGY DRIFT PER ATOM [K] = 0.181400015276E+05 0.125786910247E+05
- POTENTIAL ENERGY[hartree] = -0.207653951482E+02 -0.194601742050E+02
- KINETIC ENERGY [hartree] = 0.147382548554E+00 0.120789515665E+01
- TEMPERATURE [K] = 15513.224 127140.889
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.21371451 -20.8007637049 -2.08E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74799355 -20.9502647963 -1.50E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.66094484 -21.0159649854 -6.57E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.79699975 -21.0593308663 -4.34E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.76531561 -21.0751358746 -1.58E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.82031088 -21.0903520708 -1.52E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.82013901 -21.0892157855 1.14E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.83345275 -21.0965884185 -7.37E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.83842417 -21.0908938587 5.69E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.83958288 -21.0967869273 -5.89E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.84294604 -21.0903069013 6.48E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.84203977 -21.0961957217 -5.89E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.84364049 -21.0897536958 6.44E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.84292463 -21.0958054286 -6.05E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.84357108 -21.0894739310 6.33E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.84321822 -21.0956269158 -6.15E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.84345377 -21.0893595920 6.27E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.84330928 -21.0955577451 -6.20E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.84338898 -21.0893182743 6.24E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.84333596 -21.0955336466 -6.22E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.84336143 -21.0893046143 6.23E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.84334342 -21.0955259070 -6.22E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.84335121 -21.0893004165 6.23E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.84334545 -21.0955235874 -6.22E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.84334776 -21.0892992072 6.22E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.84334600 -21.0955229339 -6.22E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.84334667 -21.0892988785 6.22E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.84334616 -21.0955227597 -6.22E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.84334636 -21.0892987933 6.22E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.84334621 -21.0955227150 -6.22E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.84334627 -21.0892987717 6.22E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.84334622 -21.0955227037 -6.22E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0892987661 6.22E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.84334623 -21.0955227006 -6.22E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0892987645 6.22E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.84334623 -21.0955226997 -6.22E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0892987639 6.22E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0955226993 -6.22E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0892987636 6.22E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0955226991 -6.22E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0892987635 6.22E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0955226991 -6.22E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0892987635 6.22E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0955226990 -6.22E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0892987635 6.22E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0955226990 -6.22E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0892987635 6.22E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0955226990 -6.22E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0892987634 6.22E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.84334624 -21.0955226990 -6.22E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0349982679 -0.0349982679
- Core density on regular grids: 7.6861997145 -0.3138002855
- Total charge density on r-space grids: -0.3487985534
- Total charge density g-space grids: -0.3487985534
-
- Overlap energy of the core charge distribution: 0.00000000000189
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.92646105726943
- Hartree energy: 13.81501517560305
- Exchange-correlation energy: -4.00410838597597
-
- Total energy: -21.09552269901643
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.788134594652412
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 7.76041429 -8.45417119 -1.33491872
- 2 2 H 0.55012989 -0.81625075 1.03499769
- 3 2 H 0.48409629 0.25366523 0.47579086
- SUM OF ATOMIC FORCES 8.79464047 -9.01675671 0.17586983 12.59676676
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 189
- TIME [fs] = 18.900000
- CONSERVED QUANTITY [hartree] = -0.135427628163E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.37
- ENERGY DRIFT PER ATOM [K] = 0.139755608721E+05 0.125860818705E+05
- POTENTIAL ENERGY[hartree] = -0.207881345947E+02 -0.194672004505E+02
- KINETIC ENERGY [hartree] = 0.126887360658E+00 0.120217553868E+01
- TEMPERATURE [K] = 13355.937 126538.852
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.19373488 -20.8554881337 -2.09E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.76011244 -20.9967375506 -1.41E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.66117101 -21.0599803821 -6.32E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.79048155 -21.1024662136 -4.25E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.75101206 -21.1186998898 -1.62E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.80455547 -21.1339922470 -1.53E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.80030356 -21.1339299680 6.23E-05
- 8 P_Mix/Diag. 0.40E+00 0.0 0.81430672 -21.1412225181 -7.29E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.81768687 -21.1364883070 4.73E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.81958920 -21.1420092990 -5.52E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.82247018 -21.1363014536 5.71E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.82193330 -21.1416532031 -5.35E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.82343662 -21.1358818298 5.77E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.82285020 -21.1413327859 -5.45E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.82349851 -21.1356340479 5.70E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.82317811 -21.1411678378 -5.53E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.82342819 -21.1355227420 5.65E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.82328731 -21.1410982484 -5.58E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.82337647 -21.1354792163 5.62E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.82332150 -21.1410721000 -5.59E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.82335137 -21.1354637154 5.61E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.82333161 -21.1410630662 -5.60E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.82334111 -21.1354585896 5.60E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.82333445 -21.1410601558 -5.60E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.82333734 -21.1354570024 5.60E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.82333521 -21.1410592762 -5.60E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.82333606 -21.1354565408 5.60E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.82333540 -21.1410590266 -5.60E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.82333565 -21.1354564149 5.60E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.82333546 -21.1410589601 -5.60E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.82333552 -21.1354563827 5.60E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.82333547 -21.1410589436 -5.60E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.82333549 -21.1354563750 5.60E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.82333547 -21.1410589397 -5.60E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1354563733 5.60E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1410589388 -5.60E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1354563728 5.60E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1410589386 -5.60E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1354563727 5.60E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1410589385 -5.60E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1354563727 5.60E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1410589385 -5.60E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1354563726 5.60E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1410589384 -5.60E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1354563726 5.60E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1410589384 -5.60E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1354563726 5.60E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1410589384 -5.60E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1354563726 5.60E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.82333548 -21.1410589384 -5.60E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0351633533 -0.0351633533
- Core density on regular grids: 7.6889955665 -0.3110044335
- Total charge density on r-space grids: -0.3461677868
- Total charge density g-space grids: -0.3461677868
-
- Overlap energy of the core charge distribution: 0.00000000000246
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.90653381227041
- Hartree energy: 13.78964352788307
- Exchange-correlation energy: -4.00434573266888
-
- Total energy: -21.14105893842778
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.846546745589954
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 7.61317908 -6.76720202 -3.18744265
- 2 2 H 0.65886511 -0.91691430 0.86854865
- 3 2 H 0.80115308 0.36925282 0.46533135
- SUM OF ATOMIC FORCES 9.07319727 -7.31486350 -1.85356265 11.80109449
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 190
- TIME [fs] = 19.000000
- CONSERVED QUANTITY [hartree] = -0.135575299252E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.43 0.38
- ENERGY DRIFT PER ATOM [K] = 0.124212013400E+05 0.125852140782E+05
- POTENTIAL ENERGY[hartree] = -0.208465467456E+02 -0.194744601678E+02
- KINETIC ENERGY [hartree] = 0.166624690539E+00 0.119672527106E+01
- TEMPERATURE [K] = 17538.618 125965.167
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.20317739 -20.9341218219 -2.09E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.77285281 -21.0829659970 -1.49E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.64393454 -21.1487360912 -6.58E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.77860708 -21.1922213281 -4.35E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.74230214 -21.2087065574 -1.65E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.79630292 -21.2240696832 -1.54E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.79448246 -21.2236760249 3.94E-04
- 8 P_Mix/Diag. 0.40E+00 0.0 0.80778153 -21.2309482263 -7.27E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.81247407 -21.2258371581 5.11E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.81381570 -21.2314326047 -5.60E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.81725316 -21.2254123014 6.02E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.81643855 -21.2309181228 -5.51E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.81814227 -21.2248847613 6.03E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.81744487 -21.2305305894 -5.65E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.81815651 -21.2245950425 5.94E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.81779773 -21.2303406957 -5.75E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.81806532 -21.2244691134 5.87E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.81791275 -21.2302627052 -5.79E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.81800596 -21.2244209241 5.84E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.81794790 -21.2302339588 -5.81E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.81797842 -21.2244040542 5.83E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.81795800 -21.2302241850 -5.82E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.81796748 -21.2243985592 5.83E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.81796073 -21.2302210811 -5.82E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.81796355 -21.2243968811 5.82E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.81796143 -21.2302201556 -5.82E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.81796224 -21.2243963994 5.82E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.81796161 -21.2302198960 -5.82E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.81796183 -21.2243962694 5.82E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.81796165 -21.2302198276 -5.82E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.81796171 -21.2243962364 5.82E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.81796166 -21.2302198106 -5.82E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.81796168 -21.2243962285 5.82E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.81796166 -21.2302198065 -5.82E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2243962266 5.82E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2302198056 -5.82E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2243962261 5.82E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2302198053 -5.82E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2243962259 5.82E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2302198052 -5.82E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2243962258 5.82E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2302198051 -5.82E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2243962258 5.82E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2302198051 -5.82E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2243962258 5.82E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2302198051 -5.82E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2243962258 5.82E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2302198051 -5.82E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2243962258 5.82E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.81796167 -21.2302198051 -5.82E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0356236436 -0.0356236436
- Core density on regular grids: 7.6840865945 -0.3159134055
- Total charge density on r-space grids: -0.3515370490
- Total charge density g-space grids: -0.3515370490
-
- Overlap energy of the core charge distribution: 0.00000000000254
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.90503014061532
- Hartree energy: 13.70324782942869
- Exchange-correlation energy: -4.00560722921870
-
- Total energy: -21.23021980508698
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.928008695043928
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 6.75173527 -4.07069567 -4.46832911
- 2 2 H 0.61611205 -0.84188926 0.49509866
- 3 2 H 0.95370646 0.41345608 0.36151141
- SUM OF ATOMIC FORCES 8.32155379 -4.49912884 -3.61171904 10.12595339
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 191
- TIME [fs] = 19.100000
- CONSERVED QUANTITY [hartree] = -0.135500799267E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.44 0.38
- ENERGY DRIFT PER ATOM [K] = 0.132053748912E+05 0.125884609934E+05
- POTENTIAL ENERGY[hartree] = -0.209280086950E+02 -0.194820703695E+02
- KINETIC ENERGY [hartree] = 0.250016045811E+00 0.119176867826E+01
- TEMPERATURE [K] = 26316.243 125443.445
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.20596916 -20.9941755777 -2.10E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.77070159 -21.1646445131 -1.70E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.60100199 -21.2373414838 -7.27E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.74828821 -21.2834831164 -4.61E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.72674622 -21.3001249118 -1.66E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.78065880 -21.3155107987 -1.54E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.78853553 -21.3134961225 2.01E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.79947441 -21.3207671044 -7.27E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.80828687 -21.3140418541 6.73E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.80798645 -21.3201097733 -6.07E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.81278947 -21.3127838605 7.33E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.81124930 -21.3190766956 -6.29E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.81330330 -21.3119333148 7.14E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.81236208 -21.3185034743 -6.57E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.81312941 -21.3115410753 6.96E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.81270842 -21.3182587109 -6.72E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.81296952 -21.3113885561 6.87E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.81280780 -21.3181677691 -6.78E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.81289043 -21.3113353346 6.83E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.81283417 -21.3181370595 -6.80E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.81285881 -21.3113182212 6.82E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.81284064 -21.3181274431 -6.81E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.81284764 -21.3113130806 6.81E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.81284212 -21.3181246191 -6.81E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.81284405 -21.3113116248 6.81E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.81284244 -21.3181238343 -6.81E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.81284297 -21.3113112321 6.81E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.81284252 -21.3181236253 -6.81E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.81284268 -21.3113111292 6.81E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.81284255 -21.3181235706 -6.81E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.81284260 -21.3113111020 6.81E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.81284256 -21.3181235558 -6.81E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.81284258 -21.3113110943 6.81E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3181235514 -6.81E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3113110918 6.81E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3181235499 -6.81E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3113110908 6.81E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3181235493 -6.81E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3113110904 6.81E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3181235490 -6.81E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3113110902 6.81E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3181235489 -6.81E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3113110902 6.81E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3181235489 -6.81E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3113110901 6.81E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3181235488 -6.81E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3113110901 6.81E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3181235488 -6.81E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3113110901 6.81E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.81284257 -21.3181235488 -6.81E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0361670193 -0.0361670193
- Core density on regular grids: 7.6751159894 -0.3248840106
- Total charge density on r-space grids: -0.3610510299
- Total charge density g-space grids: -0.3610510299
-
- Overlap energy of the core charge distribution: 0.00000000000213
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.92106103780307
- Hartree energy: 13.60122115862751
- Exchange-correlation energy: -4.00751519935334
-
- Total energy: -21.31812354883546
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.991786555328840
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 5.18225592 -0.70000725 -5.06999151
- 2 2 H 0.45752062 -0.62729961 -0.00590110
- 3 2 H 0.95877462 0.37295364 0.17628203
- SUM OF ATOMIC FORCES 6.59855116 -0.95435322 -4.89961059 8.27392600
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 192
- TIME [fs] = 19.200000
- CONSERVED QUANTITY [hartree] = -0.135234693007E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.48 0.38
- ENERGY DRIFT PER ATOM [K] = 0.160063619104E+05 0.126062625607E+05
- POTENTIAL ENERGY[hartree] = -0.209917865553E+02 -0.194899334747E+02
- KINETIC ENERGY [hartree] = 0.332708444935E+00 0.118729440621E+01
- TEMPERATURE [K] = 35020.297 124972.491
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.15795034 -20.9951582510 -2.10E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.74298867 -21.1970114813 -2.02E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.52687190 -21.2795340364 -8.25E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.69086818 -21.3293025872 -4.98E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.69357619 -21.3460800681 -1.68E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.74373944 -21.3612394093 -1.52E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.76894577 -21.3564853517 4.75E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.77672537 -21.3636812251 -7.20E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.79093070 -21.3543449791 9.34E-03
- 10 P_Mix/Diag. 0.40E+00 0.0 0.78891717 -21.3612117537 -6.87E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.79483605 -21.3518446554 9.37E-03
- 12 P_Mix/Diag. 0.40E+00 0.0 0.79272029 -21.3594457424 -7.60E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.79480686 -21.3505767269 8.87E-03
- 14 P_Mix/Diag. 0.40E+00 0.0 0.79375815 -21.3586483733 -8.07E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.79441524 -21.3500763843 8.57E-03
- 16 P_Mix/Diag. 0.40E+00 0.0 0.79400731 -21.3583514217 -8.28E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.79419718 -21.3499043546 8.45E-03
- 18 P_Mix/Diag. 0.40E+00 0.0 0.79405870 -21.3582530387 -8.35E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.79411010 -21.3498504676 8.40E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.79406727 -21.3582230131 -8.37E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.79408066 -21.3498346824 8.39E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.79406827 -21.3582143682 -8.38E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.79407178 -21.3498302549 8.38E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.79406835 -21.3582119603 -8.38E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.79406934 -21.3498290292 8.38E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.79406840 -21.3582112889 -8.38E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.79406872 -21.3498286802 8.38E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.79406845 -21.3582110931 -8.38E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.79406857 -21.3498285732 8.38E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.79406849 -21.3582110310 -8.38E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.79406854 -21.3498285371 8.38E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.79406851 -21.3582110093 -8.38E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.79406853 -21.3498285238 8.38E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3582110012 -8.38E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.79406853 -21.3498285187 8.38E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3582109980 -8.38E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3498285168 8.38E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3582109968 -8.38E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3498285160 8.38E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3582109963 -8.38E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3498285157 8.38E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3582109961 -8.38E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3498285156 8.38E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3582109961 -8.38E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3498285156 8.38E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3582109961 -8.38E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3498285155 8.38E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3582109960 -8.38E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3498285155 8.38E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.79406852 -21.3582109960 -8.38E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0365633036 -0.0365633036
- Core density on regular grids: 7.6681325658 -0.3318674342
- Total charge density on r-space grids: -0.3684307378
- Total charge density g-space grids: -0.3684307378
-
- Overlap energy of the core charge distribution: 0.00000000000154
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.95104874197437
- Hartree energy: 13.53329877525325
- Exchange-correlation energy: -4.00966796735960
-
- Total energy: -21.35821099604527
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.998347075041618
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 2.89115420 2.66455513 -5.01631081
- 2 2 H 0.22394105 -0.29964300 -0.47811150
- 3 2 H 0.83438611 0.26017337 -0.04172537
- SUM OF ATOMIC FORCES 3.94948136 2.62508551 -5.53614768 7.28960960
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 193
- TIME [fs] = 19.300000
- CONSERVED QUANTITY [hartree] = -0.134835215629E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.38
- ENERGY DRIFT PER ATOM [K] = 0.202111895247E+05 0.126456663274E+05
- POTENTIAL ENERGY[hartree] = -0.209983470750E+02 -0.194977490892E+02
- KINETIC ENERGY [hartree] = 0.369949648871E+00 0.118305945928E+01
- TEMPERATURE [K] = 38940.240 124526.728
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.13497716 -20.9304693557 -2.09E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.78935446 -21.1638748273 -2.33E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.44737086 -21.2558744288 -9.20E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.65159213 -21.3090973815 -5.32E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.66555125 -21.3262774699 -1.72E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.71382539 -21.3409205831 -1.46E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.75699678 -21.3332048865 7.72E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.76363423 -21.3401279207 -6.92E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.78177284 -21.3280398574 1.21E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.77890079 -21.3356854543 -7.65E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.78507202 -21.3242604790 1.14E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.78274813 -21.3331953504 -8.93E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.78455047 -21.3226117670 1.06E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.78353058 -21.3322028056 -9.59E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.78400100 -21.3220267743 1.02E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.78364549 -21.3318670369 -9.84E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.78375799 -21.3218422831 1.00E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.78364962 -21.3317640920 -9.92E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.78367544 -21.3217881178 9.98E-03
- 20 P_Mix/Diag. 0.40E+00 0.0 0.78364521 -21.3317342826 -9.95E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.78365148 -21.3217727255 9.96E-03
- 22 P_Mix/Diag. 0.40E+00 0.0 0.78364345 -21.3317258020 -9.95E-03
- 23 P_Mix/Diag. 0.40E+00 0.0 0.78364529 -21.3217683068 9.96E-03
- 24 P_Mix/Diag. 0.40E+00 0.0 0.78364316 -21.3317233263 -9.96E-03
- 25 P_Mix/Diag. 0.40E+00 0.0 0.78364384 -21.3217669693 9.96E-03
- 26 P_Mix/Diag. 0.40E+00 0.0 0.78364323 -21.3317225556 -9.96E-03
- 27 P_Mix/Diag. 0.40E+00 0.0 0.78364352 -21.3217665313 9.96E-03
- 28 P_Mix/Diag. 0.40E+00 0.0 0.78364332 -21.3317222961 -9.96E-03
- 29 P_Mix/Diag. 0.40E+00 0.0 0.78364344 -21.3217663770 9.96E-03
- 30 P_Mix/Diag. 0.40E+00 0.0 0.78364337 -21.3317222029 -9.96E-03
- 31 P_Mix/Diag. 0.40E+00 0.0 0.78364342 -21.3217663201 9.96E-03
- 32 P_Mix/Diag. 0.40E+00 0.0 0.78364339 -21.3317221683 -9.96E-03
- 33 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3217662988 9.96E-03
- 34 P_Mix/Diag. 0.40E+00 0.0 0.78364340 -21.3317221553 -9.96E-03
- 35 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3217662908 9.96E-03
- 36 P_Mix/Diag. 0.40E+00 0.0 0.78364340 -21.3317221505 -9.96E-03
- 37 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3217662878 9.96E-03
- 38 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3317221487 -9.96E-03
- 39 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3217662867 9.96E-03
- 40 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3317221480 -9.96E-03
- 41 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3217662863 9.96E-03
- 42 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3317221478 -9.96E-03
- 43 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3217662862 9.96E-03
- 44 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3317221477 -9.96E-03
- 45 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3217662861 9.96E-03
- 46 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3317221477 -9.96E-03
- 47 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3217662861 9.96E-03
- 48 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3317221476 -9.96E-03
- 49 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3217662861 9.96E-03
- 50 P_Mix/Diag. 0.40E+00 0.0 0.78364341 -21.3317221476 -9.96E-03
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0367075278 -0.0367075278
- Core density on regular grids: 7.6669388917 -0.3330611083
- Total charge density on r-space grids: -0.3697686361
- Total charge density g-space grids: -0.3697686361
-
- Overlap energy of the core charge distribution: 0.00000000000105
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.98461825525583
- Hartree energy: 13.52784934654340
- Exchange-correlation energy: -4.01129920352545
-
- Total energy: -21.33172214764000
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.940320076915931
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O 0.01371199 5.41815075 -4.39577589
- 2 2 H -0.05211540 0.10381852 -0.81654896
- 3 2 H 0.58166664 0.10355870 -0.23754092
- SUM OF ATOMIC FORCES 0.54326323 5.62552797 -5.44986577 7.85128886
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 194
- TIME [fs] = 19.400000
- CONSERVED QUANTITY [hartree] = -0.134433153830E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.50 0.38
- ENERGY DRIFT PER ATOM [K] = 0.244432202831E+05 0.127064784612E+05
- POTENTIAL ENERGY[hartree] = -0.209403200769E+02 -0.195051850221E+02
- KINETIC ENERGY [hartree] = 0.342734099194E+00 0.117872788526E+01
- TEMPERATURE [K] = 36075.580 124070.794
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.17162594 -20.8359255843 -2.08E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.76105720 -21.0837936099 -2.48E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.43855887 -21.1794786411 -9.57E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.66731201 -21.2339371250 -5.45E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.68456179 -21.2508582944 -1.69E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.74176010 -21.2650421141 -1.42E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.78713381 -21.2556038074 9.44E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.79352445 -21.2624291695 -6.83E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.81255218 -21.2488780269 1.36E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.80866389 -21.2570421045 -8.16E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.81493859 -21.2445536188 1.25E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.81219064 -21.2542736064 -9.72E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.81396037 -21.2427876084 1.15E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.81283389 -21.2532323532 -1.04E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.81328210 -21.2421931631 1.10E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.81291045 -21.2528966287 -1.07E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.81301731 -21.2420135296 1.09E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.81290911 -21.2527974258 -1.08E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.81293510 -21.2419621935 1.08E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.81290579 -21.2527692148 -1.08E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.81291305 -21.2419476217 1.08E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.81290524 -21.2527611044 -1.08E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.81290771 -21.2419433052 1.08E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.81290552 -21.2527586371 -1.08E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.81290649 -21.2419419246 1.08E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.81290581 -21.2527578245 -1.08E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.81290620 -21.2419414474 1.08E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.81290596 -21.2527575378 -1.08E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.81290612 -21.2419412739 1.08E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.81290603 -21.2527574326 -1.08E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.81290609 -21.2419412095 1.08E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.81290605 -21.2527573935 -1.08E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.81290608 -21.2419411856 1.08E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.81290606 -21.2527573791 -1.08E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2419411768 1.08E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2527573738 -1.08E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2419411735 1.08E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2527573718 -1.08E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2419411724 1.08E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2527573711 -1.08E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2419411720 1.08E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2527573709 -1.08E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2419411718 1.08E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2527573708 -1.08E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2419411717 1.08E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2527573708 -1.08E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2419411717 1.08E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2527573707 -1.08E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2419411717 1.08E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.81290607 -21.2527573707 -1.08E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0365956384 -0.0365956384
- Core density on regular grids: 7.6714909808 -0.3285090192
- Total charge density on r-space grids: -0.3651046576
- Total charge density g-space grids: -0.3651046576
-
- Overlap energy of the core charge distribution: 0.00000000000074
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.01025573202196
- Hartree energy: 13.58177964939024
- Exchange-correlation energy: -4.01190220623899
-
- Total energy: -21.25275737074088
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.840970180544609
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -2.90311670 7.33332806 -3.26892279
- 2 2 H -0.32365162 0.49582400 -1.00530701
- 3 2 H 0.21294413 -0.06570157 -0.38054874
- SUM OF ATOMIC FORCES -3.01382419 7.76345049 -4.65477855 9.54050643
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 195
- TIME [fs] = 19.500000
- CONSERVED QUANTITY [hartree] = -0.134141591565E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.41 0.38
- ENERGY DRIFT PER ATOM [K] = 0.275121526743E+05 0.127824049956E+05
- POTENTIAL ENERGY[hartree] = -0.208409701805E+02 -0.195120352024E+02
- KINETIC ENERGY [hartree] = 0.264543670535E+00 0.117403976108E+01
- TEMPERATURE [K] = 27845.395 123577.331
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.27229775 -20.7363425135 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.71034956 -20.9912819452 -2.55E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.47682441 -21.0883050786 -9.70E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.71407844 -21.1429671788 -5.47E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.73623311 -21.1594571237 -1.65E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.80967882 -21.1731649035 -1.37E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.84815652 -21.1629766571 1.02E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.85317992 -21.1696591063 -6.68E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.87258368 -21.1556691163 1.40E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.86648873 -21.1639763442 -8.31E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.87361847 -21.1512385703 1.27E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.86988229 -21.1611801688 -9.94E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.87208623 -21.1494885713 1.17E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.87062285 -21.1601590330 -1.07E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.87124235 -21.1489142123 1.12E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.87076808 -21.1598370280 -1.09E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.87093585 -21.1487436636 1.11E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.87079712 -21.1597431595 -1.10E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.87084379 -21.1486952325 1.10E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.87080499 -21.1597164938 -1.10E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.87081914 -21.1486813693 1.10E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.87080815 -21.1597087226 -1.10E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.87081293 -21.1486771739 1.10E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.87080960 -21.1597063026 -1.10E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.87081134 -21.1486757995 1.10E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.87081024 -21.1597054884 -1.10E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.87081090 -21.1486753172 1.10E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.87081050 -21.1597051981 -1.10E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.87081075 -21.1486751413 1.10E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.87081061 -21.1597050917 -1.10E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.87081070 -21.1486750763 1.10E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.87081064 -21.1597050524 -1.10E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.87081068 -21.1486750524 1.10E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.87081066 -21.1597050380 -1.10E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.87081067 -21.1486750436 1.10E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.87081066 -21.1597050327 -1.10E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.87081067 -21.1486750405 1.10E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.87081066 -21.1597050308 -1.10E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.87081067 -21.1486750393 1.10E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.87081067 -21.1597050301 -1.10E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.87081067 -21.1486750389 1.10E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.87081067 -21.1597050299 -1.10E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.87081067 -21.1486750388 1.10E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.87081067 -21.1597050298 -1.10E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.87081067 -21.1486750387 1.10E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.87081067 -21.1597050298 -1.10E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.87081067 -21.1486750387 1.10E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.87081067 -21.1597050297 -1.10E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.87081067 -21.1486750387 1.10E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.87081067 -21.1597050297 -1.10E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0363960682 -0.0363960682
- Core density on regular grids: 7.6782528413 -0.3217471587
- Total charge density on r-space grids: -0.3581432269
- Total charge density g-space grids: -0.3581432269
-
- Overlap energy of the core charge distribution: 0.00000000000059
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.03016995121897
- Hartree energy: 13.65516038095706
- Exchange-correlation energy: -4.01214481600102
-
- Total energy: -21.15970502973923
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.735843579530993
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -5.20731157 8.39375169 -1.64308570
- 2 2 H -0.52507353 0.76870728 -1.03945069
- 3 2 H -0.20695174 -0.21996327 -0.46020804
- SUM OF ATOMIC FORCES -5.93933684 8.94249570 -3.14274443 11.18574066
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 196
- TIME [fs] = 19.600000
- CONSERVED QUANTITY [hartree] = -0.133933395122E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.49 0.38
- ENERGY DRIFT PER ATOM [K] = 0.297035912882E+05 0.128687375787E+05
- POTENTIAL ENERGY[hartree] = -0.207358435795E+02 -0.195182791227E+02
- KINETIC ENERGY [hartree] = 0.174471591788E+00 0.116893992348E+01
- TEMPERATURE [K] = 18364.568 123040.531
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.39207921 -20.6631031018 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.71560306 -20.9288520481 -2.66E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.48930959 -21.0285043259 -9.97E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.75623093 -21.0837665249 -5.53E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.77525405 -21.1004650860 -1.67E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.86311556 -21.1134688553 -1.30E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.89863553 -21.1027920870 1.07E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.90117536 -21.1089285845 -6.14E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.92228502 -21.0947714838 1.42E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.91349956 -21.1028300008 -8.06E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.92195481 -21.0901433144 1.27E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.91709583 -21.0999378102 -9.79E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.91987817 -21.0883559196 1.16E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.91803970 -21.0989000586 -1.05E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.91887240 -21.0877743951 1.11E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.91828148 -21.0985741522 -1.08E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.91852223 -21.0876008687 1.10E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.91834700 -21.0984781871 -1.09E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.91841788 -21.0875506318 1.09E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.91836712 -21.0984502702 -1.09E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.91838923 -21.0875358139 1.09E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.91837414 -21.0984418764 -1.09E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.91838154 -21.0875311942 1.09E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.91837677 -21.0984391930 -1.09E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.91837939 -21.0875296543 1.09E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.91837777 -21.0984382796 -1.09E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.91837873 -21.0875291131 1.09E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.91837815 -21.0984379548 -1.09E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.91837851 -21.0875289174 1.09E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.91837829 -21.0984378368 -1.09E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.91837842 -21.0875288459 1.09E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.91837835 -21.0984377938 -1.09E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.91837839 -21.0875288198 1.09E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.91837837 -21.0984377781 -1.09E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.91837838 -21.0875288103 1.09E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.91837837 -21.0984377724 -1.09E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.91837838 -21.0875288069 1.09E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.91837838 -21.0984377703 -1.09E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.91837838 -21.0875288057 1.09E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.91837838 -21.0984377696 -1.09E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.91837838 -21.0875288052 1.09E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.91837838 -21.0984377693 -1.09E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.91837838 -21.0875288050 1.09E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.91837838 -21.0984377692 -1.09E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.91837838 -21.0875288050 1.09E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.91837838 -21.0984377692 -1.09E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.91837838 -21.0875288050 1.09E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.91837838 -21.0984377692 -1.09E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.91837838 -21.0875288050 1.09E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.91837838 -21.0984377692 -1.09E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0362478419 -0.0362478419
- Core density on regular grids: 7.6821934782 -0.3178065218
- Total charge density on r-space grids: -0.3540543637
- Total charge density g-space grids: -0.3540543637
-
- Overlap energy of the core charge distribution: 0.00000000000056
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.04598651469488
- Hartree energy: 13.70108747230748
- Exchange-correlation energy: -4.01262121027100
-
- Total energy: -21.09843776918292
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.666809009835589
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -6.64313757 8.59526831 0.34340568
- 2 2 H -0.60496585 0.86589690 -0.88382547
- 3 2 H -0.57230159 -0.33544986 -0.46750311
- SUM OF ATOMIC FORCES -7.82040501 9.12571535 -1.00792290 12.06040313
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 197
- TIME [fs] = 19.700000
- CONSERVED QUANTITY [hartree] = -0.133782294529E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.38
- ENERGY DRIFT PER ATOM [K] = 0.312940491698E+05 0.129622670792E+05
- POTENTIAL ENERGY[hartree] = -0.206668090098E+02 -0.195241092237E+02
- KINETIC ENERGY [hartree] = 0.116739821686E+00 0.116359880621E+01
- TEMPERATURE [K] = 12287.825 122478.334
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.42505425 -20.6592738496 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.71388567 -20.9291636807 -2.70E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.48618410 -21.0295995557 -1.00E-01
- 4 P_Mix/Diag. 0.40E+00 0.0 0.78654203 -21.0847587960 -5.52E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.79444010 -21.1014037752 -1.66E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.88664851 -21.1138699496 -1.25E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.92112352 -21.1032512195 1.06E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.92062260 -21.1090117891 -5.76E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.94299102 -21.0952084204 1.38E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.93256843 -21.1029474665 -7.74E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.94178784 -21.0906660714 1.23E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.93636539 -21.1001180763 -9.45E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.93947063 -21.0889231697 1.12E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.93745588 -21.0991062543 -1.02E-02
- 15 P_Mix/Diag. 0.40E+00 0.0 0.93840883 -21.0883540586 1.08E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.93776102 -21.0987863622 -1.04E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.93804397 -21.0881820493 1.06E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.93784914 -21.0986907037 -1.05E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.93793430 -21.0881312613 1.06E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.93787651 -21.0986622927 -1.05E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.93790337 -21.0881159651 1.05E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.93788573 -21.0986535844 -1.05E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.93789470 -21.0881111277 1.05E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.93788902 -21.0986507706 -1.05E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.93789216 -21.0881095097 1.05E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.93789023 -21.0986498127 -1.05E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.93789136 -21.0881089440 1.05E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.93789068 -21.0986494742 -1.05E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.93789109 -21.0881087411 1.05E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.93789084 -21.0986493523 -1.05E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.93789099 -21.0881086676 1.05E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.93789090 -21.0986493081 -1.05E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.93789096 -21.0881086409 1.05E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.93789092 -21.0986492921 -1.05E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.93789094 -21.0881086312 1.05E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.93789093 -21.0986492863 -1.05E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.93789094 -21.0881086277 1.05E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.93789093 -21.0986492842 -1.05E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.93789094 -21.0881086265 1.05E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.93789094 -21.0986492834 -1.05E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.93789094 -21.0881086260 1.05E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.93789094 -21.0986492831 -1.05E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.93789094 -21.0881086258 1.05E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.93789094 -21.0986492830 -1.05E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.93789094 -21.0881086258 1.05E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.93789094 -21.0986492830 -1.05E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.93789094 -21.0881086258 1.05E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.93789094 -21.0986492830 -1.05E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.93789094 -21.0881086258 1.05E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.93789094 -21.0986492830 -1.05E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0361816994 -0.0361816994
- Core density on regular grids: 7.6804836322 -0.3195163678
- Total charge density on r-space grids: -0.3556980672
- Total charge density g-space grids: -0.3556980672
-
- Overlap energy of the core charge distribution: 0.00000000000064
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.05093410022121
- Hartree energy: 13.69643295691785
- Exchange-correlation energy: -4.01312579420174
-
- Total energy: -21.09864928297687
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.665813225052279
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -7.26309369 7.88544503 2.31955115
- 2 2 H -0.55554867 0.79567862 -0.52255469
- 3 2 H -0.80844130 -0.39130980 -0.39183311
- SUM OF ATOMIC FORCES -8.62708366 8.28981385 1.40516335 12.04666220
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 198
- TIME [fs] = 19.800000
- CONSERVED QUANTITY [hartree] = -0.133747331196E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.38
- ENERGY DRIFT PER ATOM [K] = 0.316620669837E+05 0.130567105130E+05
- POTENTIAL ENERGY[hartree] = -0.206658132251E+02 -0.195298754055E+02
- KINETIC ENERGY [hartree] = 0.116209788409E+00 0.115830896269E+01
- TEMPERATURE [K] = 12232.035 121921.535
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.41493302 -20.7274985912 -2.07E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.72107599 -20.9905166713 -2.63E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.49261811 -21.0889133167 -9.84E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.80160171 -21.1430449132 -5.41E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.80002752 -21.1592031597 -1.62E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.88812502 -21.1716640269 -1.25E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.92060420 -21.1616271150 1.00E-02
- 8 P_Mix/Diag. 0.40E+00 0.0 0.91858859 -21.1675189282 -5.89E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.94058015 -21.1543995475 1.31E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.93017311 -21.1620227996 -7.62E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.93928336 -21.1502565312 1.18E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.93396726 -21.1594327622 -9.18E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.93705931 -21.1486524735 1.08E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.93508468 -21.1584987161 -9.85E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.93604158 -21.1481240954 1.04E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.93540300 -21.1582009383 -1.01E-02
- 17 P_Mix/Diag. 0.40E+00 0.0 0.93568899 -21.1479631139 1.02E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.93549538 -21.1581112607 -1.01E-02
- 19 P_Mix/Diag. 0.40E+00 0.0 0.93558164 -21.1479153294 1.02E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.93552379 -21.1580845291 -1.02E-02
- 21 P_Mix/Diag. 0.40E+00 0.0 0.93555090 -21.1479009315 1.02E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.93553318 -21.1580763480 -1.02E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.93554217 -21.1478964004 1.02E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.93553648 -21.1580737210 -1.02E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.93553960 -21.1478948971 1.02E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.93553767 -21.1580728339 -1.02E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.93553879 -21.1478943757 1.02E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.93553811 -21.1580725227 -1.02E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.93553851 -21.1478941897 1.02E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.93553827 -21.1580724111 -1.02E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.93553842 -21.1478941226 1.02E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.93553833 -21.1580723708 -1.02E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.93553838 -21.1478940982 1.02E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.93553835 -21.1580723562 -1.02E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.93553837 -21.1478940894 1.02E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.93553836 -21.1580723509 -1.02E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.93553837 -21.1478940862 1.02E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.93553836 -21.1580723489 -1.02E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.93553836 -21.1478940850 1.02E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.93553836 -21.1580723483 -1.02E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.93553836 -21.1478940846 1.02E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.93553836 -21.1580723480 -1.02E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.93553836 -21.1478940845 1.02E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.93553836 -21.1580723479 -1.02E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.93553836 -21.1478940844 1.02E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.93553836 -21.1580723479 -1.02E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.93553836 -21.1478940844 1.02E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.93553836 -21.1580723479 -1.02E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.93553836 -21.1478940844 1.02E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.93553836 -21.1580723479 -1.02E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0362570574 -0.0362570574
- Core density on regular grids: 7.6748132543 -0.3251867457
- Total charge density on r-space grids: -0.3614438031
- Total charge density g-space grids: -0.3614438031
-
- Overlap energy of the core charge distribution: 0.00000000000083
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.04308366308490
- Hartree energy: 13.64516221109999
- Exchange-correlation energy: -4.01342767613473
-
- Total energy: -21.15807234786383
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.731497469731622
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -7.15465720 6.18460707 3.88704308
- 2 2 H -0.40427953 0.58986366 -0.03109880
- 3 2 H -0.90392507 -0.37381797 -0.23570188
- SUM OF ATOMIC FORCES -8.46286180 6.40065276 3.62024241 11.21135767
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 199
- TIME [fs] = 19.900000
- CONSERVED QUANTITY [hartree] = -0.133855436762E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.46 0.38
- ENERGY DRIFT PER ATOM [K] = 0.305241670817E+05 0.131444866767E+05
- POTENTIAL ENERGY[hartree] = -0.207314974697E+02 -0.195359137073E+02
- KINETIC ENERGY [hartree] = 0.167411873932E+00 0.115332958033E+01
- TEMPERATURE [K] = 17621.475 121397.414
- *******************************************************************************
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 P_Mix/Diag. 0.40E+00 0.0 2.38695094 -20.8299077612 -2.08E+01
- 2 P_Mix/Diag. 0.40E+00 0.0 0.73212058 -21.0805944608 -2.51E-01
- 3 P_Mix/Diag. 0.40E+00 0.0 0.50207885 -21.1759570570 -9.54E-02
- 4 P_Mix/Diag. 0.40E+00 0.0 0.78988683 -21.2290674412 -5.31E-02
- 5 P_Mix/Diag. 0.40E+00 0.0 0.78758379 -21.2450083829 -1.59E-02
- 6 P_Mix/Diag. 0.40E+00 0.0 0.86927156 -21.2579537545 -1.29E-02
- 7 P_Mix/Diag. 0.40E+00 0.0 0.90036868 -21.2486803462 9.27E-03
- 8 P_Mix/Diag. 0.40E+00 0.0 0.89926459 -21.2549508534 -6.27E-03
- 9 P_Mix/Diag. 0.40E+00 0.0 0.92021729 -21.2423796994 1.26E-02
- 10 P_Mix/Diag. 0.40E+00 0.0 0.91089570 -21.2500398120 -7.66E-03
- 11 P_Mix/Diag. 0.40E+00 0.0 0.91953850 -21.2385824430 1.15E-02
- 12 P_Mix/Diag. 0.40E+00 0.0 0.91463209 -21.2476426057 -9.06E-03
- 13 P_Mix/Diag. 0.40E+00 0.0 0.91756942 -21.2370786634 1.06E-02
- 14 P_Mix/Diag. 0.40E+00 0.0 0.91571362 -21.2467620248 -9.68E-03
- 15 P_Mix/Diag. 0.40E+00 0.0 0.91662131 -21.2365772016 1.02E-02
- 16 P_Mix/Diag. 0.40E+00 0.0 0.91601480 -21.2464787642 -9.90E-03
- 17 P_Mix/Diag. 0.40E+00 0.0 0.91628412 -21.2364239358 1.01E-02
- 18 P_Mix/Diag. 0.40E+00 0.0 0.91609979 -21.2463934942 -9.97E-03
- 19 P_Mix/Diag. 0.40E+00 0.0 0.91617996 -21.2363787427 1.00E-02
- 20 P_Mix/Diag. 0.40E+00 0.0 0.91612525 -21.2463683329 -9.99E-03
- 21 P_Mix/Diag. 0.40E+00 0.0 0.91615005 -21.2363653349 1.00E-02
- 22 P_Mix/Diag. 0.40E+00 0.0 0.91613353 -21.2463607671 -1.00E-02
- 23 P_Mix/Diag. 0.40E+00 0.0 0.91614164 -21.2363611981 1.00E-02
- 24 P_Mix/Diag. 0.40E+00 0.0 0.91613642 -21.2463583844 -1.00E-02
- 25 P_Mix/Diag. 0.40E+00 0.0 0.91613922 -21.2363598492 1.00E-02
- 26 P_Mix/Diag. 0.40E+00 0.0 0.91613748 -21.2463575919 -1.00E-02
- 27 P_Mix/Diag. 0.40E+00 0.0 0.91613848 -21.2363593864 1.00E-02
- 28 P_Mix/Diag. 0.40E+00 0.0 0.91613787 -21.2463573162 -1.00E-02
- 29 P_Mix/Diag. 0.40E+00 0.0 0.91613823 -21.2363592220 1.00E-02
- 30 P_Mix/Diag. 0.40E+00 0.0 0.91613801 -21.2463572176 -1.00E-02
- 31 P_Mix/Diag. 0.40E+00 0.0 0.91613814 -21.2363591625 1.00E-02
- 32 P_Mix/Diag. 0.40E+00 0.0 0.91613806 -21.2463571818 -1.00E-02
- 33 P_Mix/Diag. 0.40E+00 0.0 0.91613811 -21.2363591409 1.00E-02
- 34 P_Mix/Diag. 0.40E+00 0.0 0.91613808 -21.2463571689 -1.00E-02
- 35 P_Mix/Diag. 0.40E+00 0.0 0.91613810 -21.2363591331 1.00E-02
- 36 P_Mix/Diag. 0.40E+00 0.0 0.91613809 -21.2463571642 -1.00E-02
- 37 P_Mix/Diag. 0.40E+00 0.0 0.91613810 -21.2363591303 1.00E-02
- 38 P_Mix/Diag. 0.40E+00 0.0 0.91613809 -21.2463571624 -1.00E-02
- 39 P_Mix/Diag. 0.40E+00 0.0 0.91613809 -21.2363591292 1.00E-02
- 40 P_Mix/Diag. 0.40E+00 0.0 0.91613809 -21.2463571618 -1.00E-02
- 41 P_Mix/Diag. 0.40E+00 0.0 0.91613809 -21.2363591289 1.00E-02
- 42 P_Mix/Diag. 0.40E+00 0.0 0.91613809 -21.2463571616 -1.00E-02
- 43 P_Mix/Diag. 0.40E+00 0.0 0.91613809 -21.2363591287 1.00E-02
- 44 P_Mix/Diag. 0.40E+00 0.0 0.91613809 -21.2463571615 -1.00E-02
- 45 P_Mix/Diag. 0.40E+00 0.0 0.91613809 -21.2363591287 1.00E-02
- 46 P_Mix/Diag. 0.40E+00 0.0 0.91613809 -21.2463571615 -1.00E-02
- 47 P_Mix/Diag. 0.40E+00 0.0 0.91613809 -21.2363591287 1.00E-02
- 48 P_Mix/Diag. 0.40E+00 0.0 0.91613809 -21.2463571615 -1.00E-02
- 49 P_Mix/Diag. 0.40E+00 0.0 0.91613809 -21.2363591286 1.00E-02
- 50 P_Mix/Diag. 0.40E+00 0.0 0.91613809 -21.2463571615 -1.00E-02
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -8.0364501672 -0.0364501672
- Core density on regular grids: 7.6694445411 -0.3305554589
- Total charge density on r-space grids: -0.3670056261
- Total charge density g-space grids: -0.3670056261
-
- Overlap energy of the core charge distribution: 0.00000000000116
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.02571631863305
- Hartree energy: 13.57423614802029
- Exchange-correlation energy: -4.01341908222079
-
- Total energy: -21.24635716148114
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -20.832076893996749
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 O -6.36822148 3.53743613 4.81978025
- 2 2 H -0.18193219 0.27466542 0.44171820
- 3 2 H -0.87521681 -0.28454857 -0.02973364
- SUM OF ATOMIC FORCES -7.42537049 3.52755298 5.23176481 9.74428653
-
- *******************************************************************************
- ENSEMBLE TYPE = NVT
- STEP NUMBER = 200
- TIME [fs] = 20.000000
- CONSERVED QUANTITY [hartree] = -0.134077929628E+02
-
- INSTANTANEOUS AVERAGES
- CPU TIME [s] = 0.45 0.38
- ENERGY DRIFT PER ATOM [K] = 0.281822468609E+05 0.132196754776E+05
- POTENTIAL ENERGY[hartree] = -0.208320768940E+02 -0.195423945232E+02
- KINETIC ENERGY [hartree] = 0.240484961482E+00 0.114876535724E+01
- TEMPERATURE [K] = 25313.018 120916.992
- *******************************************************************************
-
-
- -------------------------------------------------------------------------------
- - -
- - DBCSR STATISTICS -
- - -
- -------------------------------------------------------------------------------
- COUNTER CPU ACC ACC%
- number of processed stacks 37512 0 0.0
- matmuls inhomo. stacks 0 0 0.0
- matmuls total 58638 0 0.0
- flops 5 x 4 x 5 632000 0 0.0
- flops 13 x 4 x 5 821600 0 0.0
- flops 5 x 4 x 13 821600 0 0.0
- flops 13 x 4 x 13 1068080 0 0.0
- flops 13 x 5 x 4 4465760 0 0.0
- flops 5 x 13 x 4 4465760 0 0.0
- flops 5 x 5 x 4 5152800 0 0.0
- flops 13 x 13 x 4 11610976 0 0.0
- flops total 29038576 0 0.0
- marketing flops 39687696
- -------------------------------------------------------------------------------
-
- -------------------------------------------------------------------------------
- - -
- - MESSAGE PASSING PERFORMANCE -
- - -
- -------------------------------------------------------------------------------
-
- ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
- MP_Group 5 0.000
- MP_Bcast 8477 0.004 4. 8.85
- MP_Allreduce 63292 0.056 12. 13.48
- MP_Sync 4 0.000
- MP_Alltoall 205957 0.149 1174. 1620.18
- MP_Wait 225072 0.073
- MP_ISend 75024 0.100 948. 708.13
- MP_IRecv 75024 0.044 948. 1610.40
- MP_Memory 221912 0.098
- -------------------------------------------------------------------------------
-
-
- -------------------------------------------------------------------------------
- - -
- - R E F E R E N C E S -
- - -
- -------------------------------------------------------------------------------
-
- CP2K version 2.6.2, the CP2K developers group (2015).
- CP2K is freely available from http://www.cp2k.org/ .
-
- Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
- PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
- Sparse matrix multiplication: The distributed block-compressed sparse
- row library.
- http://dx.doi.org/10.1016/j.parco.2014.03.012
-
-
- Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
- WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
- CP2K: atomistic simulations of condensed matter systems.
- http://dx.doi.org/10.1002/wcms.1159
-
-
- Krack, M.
- THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
- Pseudopotentials for H to Kr optimized for gradient-corrected
- exchange-correlation functionals.
- http://dx.doi.org/10.1007/s00214-005-0655-y
-
-
- VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
- Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
- QUICKSTEP: Fast and accurate density functional calculations using a
- mixed Gaussian and plane waves approach.
- http://dx.doi.org/10.1016/j.cpc.2004.12.014
-
-
- Frigo, M; Johnson, SG.
- PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
- The design and implementation of FFTW3.
- http://dx.doi.org/10.1109/JPROC.2004.840301
-
-
- Kolafa, J.
- JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
- Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
- http://dx.doi.org/10.1002/jcc.10385
-
-
- Hartwigsen, C; Goedecker, S; Hutter, J.
- PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
- Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
- http://dx.doi.org/10.1103/PhysRevB.58.3641
-
-
- Lippert, G; Hutter, J; Parrinello, M.
- MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
- A hybrid Gaussian and plane wave density functional scheme.
- http://dx.doi.org/10.1080/002689797170220
-
-
- Goedecker, S; Teter, M; Hutter, J.
- PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
- Separable dual-space Gaussian pseudopotentials.
- http://dx.doi.org/10.1103/PhysRevB.54.1703
-
-
- NOSE, S. JOURNAL OF CHEMICAL PHYSICS, 81 (1), 511-519 (1984).
- A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS
- METHODS.
- http://dx.doi.org/10.1063/1.447334
-
-
- NOSE, S. MOLECULAR PHYSICS, 52 (2), 255-268 (1984).
- A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE.
- http://dx.doi.org/10.1080/00268978400101201
-
-
- -------------------------------------------------------------------------------
- - -
- - T I M I N G -
- - -
- -------------------------------------------------------------------------------
- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
- MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
- CP2K 1 1.0 0.002 0.002 75.915 75.915
- qs_mol_dyn_low 1 2.0 0.007 0.007 75.868 75.868
- qs_forces 201 4.0 0.010 0.010 75.361 75.361
- velocity_verlet 200 3.0 0.028 0.028 75.294 75.294
- qs_energies_scf 201 5.0 0.007 0.007 74.002 74.002
- scf_env_do_scf 201 6.0 0.011 0.011 72.029 72.029
- scf_env_do_scf_inner_loop 8187 7.0 0.705 0.705 72.016 72.016
- rebuild_ks_matrix 8388 8.9 0.021 0.021 40.023 40.023
- qs_ks_build_kohn_sham_matrix 8388 9.9 0.542 0.542 40.002 40.002
- qs_ks_update_qs_env 8187 8.0 0.061 0.061 39.145 39.145
- sum_up_and_integrate 8388 10.9 0.269 0.269 24.215 24.215
- integrate_v_rspace 8388 11.9 18.203 18.203 23.938 23.938
- qs_rho_update_rho 8388 8.0 0.035 0.035 20.209 20.209
- calculate_rho_elec 8388 9.0 12.608 12.608 20.174 20.174
- fft_wrap_pw1pw2 84081 12.2 0.401 0.401 13.255 13.255
- fft_wrap_pw1pw2_30 33753 12.7 1.019 1.019 11.366 11.366
- qs_vxc_create 8388 10.9 0.097 0.097 9.002 9.002
- xc_vxc_pw_create 8388 11.9 0.859 0.859 8.906 8.906
- xc_rho_set_and_dset_create 8388 12.9 0.143 0.143 8.025 8.025
- xc_functional_eval 8388 13.9 7.623 7.623 7.623 7.623
- density_rs2pw 8388 10.0 0.104 0.104 7.424 7.424
- fft3d_s 84082 14.2 6.682 6.682 6.762 6.762
- cp_dbcsr_plus_fm_fm_t_native 8588 9.0 0.145 0.145 6.121 6.121
- calculate_dm_sparse 8387 8.0 0.025 0.025 6.068 6.068
- potential_pw2rs 8388 12.9 0.128 0.128 4.962 4.962
- dbcsr_mm_cannon_multiply 9378 10.1 0.423 0.423 4.811 4.811
- eigensolver 8187 8.0 0.027 0.027 2.841 2.841
- dbcsr_complete_redistribute 26743 11.1 1.343 1.343 2.598 2.598
- pw_gather_s 42141 13.6 2.472 2.472 2.472 2.472
- pw_scatter_s 41940 14.7 2.366 2.366 2.366 2.366
- copy_dbcsr_to_fm 34328 9.0 0.276 0.276 2.303 2.303
- pw_poisson_solve 8388 10.9 1.658 1.658 2.299 2.299
- cp_fm_syevd 8187 9.0 0.015 0.015 2.240 2.240
- cp_fm_syevd_base 8187 10.0 2.225 2.225 2.225 2.225
- qs_diis_b_step 7986 8.0 0.095 0.095 1.674 1.674
- pw_copy 67104 13.1 1.578 1.578 1.578 1.578
- dbcsr_finalize 83025 12.1 0.216 0.216 1.575 1.575
- -------------------------------------------------------------------------------
-
- **** **** ****** ** PROGRAM ENDED AT 2015-11-06 11:59:37.683
- ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
- ** **** ****** PROGRAM RAN BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 8446
- **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/NoMaD Personal/gi
- tlab/parser-cp2k/cp2kparser/tests/cp2
- k_2.6.2/forces/outputfile
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-1.ener b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-1.ener
new file mode 100644
index 0000000000000000000000000000000000000000..9662a06197fb12931d21f5b027f818ae77639cb6
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-1.ener
@@ -0,0 +1,202 @@
+# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
+ 0 0.000000 0.001425067 300.000000000 -13.936448531 -13.934548442 0.000000000
+ 1 0.100000 0.002507632 527.897770684 -13.937533661 -13.934548860 0.553603584
+ 2 0.200000 0.006293850 1324.958830212 -13.941326201 -13.934550366 0.180973771
+ 3 0.300000 0.012755221 2685.183624409 -13.947800632 -13.934552926 0.181566770
+ 4 0.400000 0.021846287 4599.002336168 -13.956914640 -13.934556497 0.192860547
+ 5 0.500000 0.033504957 7053.343980435 -13.968609623 -13.934560995 0.122639657
+ 6 0.600000 0.047652921 10031.722995929 -13.982811502 -13.934566381 0.123629710
+ 7 0.700000 0.064196119 13514.337834696 -13.999431494 -13.934572600 0.168195190
+ 8 0.800000 0.083025390 17478.208941311 -14.018367225 -13.934579587 0.189381929
+ 9 0.900000 0.104017180 21897.325624978 -14.039503885 -13.934587255 0.180444421
+ 10 1.000000 0.127034217 26742.790133204 -14.062715402 -13.934595475 0.195129450
+ 11 1.100000 0.151926336 31982.990262907 -14.087865894 -13.934604209 0.181187515
+ 12 1.200000 0.178531308 37583.773995087 -14.114815376 -13.934617892 0.164628588
+ 13 1.300000 0.206675676 43508.625952667 -14.143397922 -13.934622319 0.172045612
+ 14 1.400000 0.236175991 49718.926927201 -14.173470501 -13.934631859 0.162040121
+ 15 1.500000 0.266839616 56174.123839116 -14.204866170 -13.934641540 0.151399708
+ 16 1.600000 0.298465799 62831.955024361 -14.237419573 -13.934651283 0.130553213
+ 17 1.700000 0.330846765 69648.680394898 -14.270963273 -13.934661052 0.129658699
+ 18 1.800000 0.363768928 76579.336736850 -14.305328979 -13.934670933 0.126222662
+ 19 1.900000 0.397014447 83578.064813390 -14.340348460 -13.934680679 0.147361137
+ 20 2.000000 0.430362278 90598.331158167 -14.375854741 -13.934690215 0.144880604
+ 21 2.100000 0.463588780 97593.055895389 -14.411717209 -13.934734645 0.137754713
+ 22 2.200000 0.496471665 104515.443406692 -14.447720190 -13.934759542 0.146557858
+ 23 2.300000 0.528791729 111319.348111743 -14.483713011 -13.934770085 0.144668970
+ 24 2.400000 0.560332553 117959.209672706 -14.519556161 -13.934778475 0.138853048
+ 25 2.500000 0.590884118 124390.816222219 -14.555106366 -13.934786454 0.134777079
+ 26 2.600000 0.620246009 130571.976793754 -14.590149286 -13.934715976 0.130200142
+ 27 2.700000 0.648227772 136462.597697406 -14.624712438 -13.934722992 0.144471834
+ 28 2.800000 0.674650767 142025.072228289 -14.658598952 -13.934730643 0.170232005
+ 29 2.900000 0.699352724 147225.240062887 -14.691698002 -13.934736418 0.137783503
+ 30 3.000000 0.722191016 152033.075853277 -14.723857151 -13.934682442 0.154230732
+ 31 3.100000 0.743039851 156422.098305449 -14.755110032 -13.934687138 0.198291188
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diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-1.restart b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-1.restart
new file mode 100644
index 0000000000000000000000000000000000000000..3c7351244f9df0cdad3f4e7f0b5cd3b1568aa1df
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-1.restart
@@ -0,0 +1,170 @@
+ # Version information for this restart file
+ # current date 2015-11-11 08:42:47.381
+ # current working dir /home/lauri/Dropbox/NoMaD Personal/gitlab/parser-cp2k/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n
+ # Program compiled at ke 4.11.2015 08.48.42 +0200
+ # Program compiled on lauri-Lenovo-Z50-70
+ # Program compiled for Linux-x86-64-gfortran_basic
+ # Source code revision number svn:15893
+ &GLOBAL
+ PRINT_LEVEL LOW
+ PROJECT_NAME NaCl
+ RUN_TYPE MD
+ &END GLOBAL
+ &MOTION
+ &MD
+ ENSEMBLE NVT
+ STEPS 200
+ TIMESTEP 9.9999999999999992E-02
+ STEP_START_VAL 200
+ TIME_START_VAL 2.0000000000000071E+01
+ ECONS_START_VAL -1.3934548442284184E+01
+ TEMPERATURE 3.0000000000000000E+02
+ &THERMOSTAT
+ &NOSE
+ LENGTH 3
+ YOSHIDA 3
+ TIMECON 9.9999999999999986E+01
+ MTS 2
+ &COORD
+ 1.9790373495566027E+00 2.3636945115771475E+00 5.4725394741930895E+00
+ &END COORD
+ &VELOCITY
+ 1.9354734287932965E-03 1.0455845210901530E-03 1.2072507177084935E-02
+ &END VELOCITY
+ &MASS
+ 4.8711897697712084E+04 1.6237299232570693E+04 1.6237299232570693E+04
+ &END MASS
+ &FORCE
+ 1.1591180780974088E-06 1.1179662166844535E-05 1.0347369768932196E-06
+ &END FORCE
+ &END NOSE
+ &END THERMOSTAT
+ &AVERAGES T
+ &RESTART_AVERAGES
+ ITIMES_START 1
+ AVECPU 1.2543010792499901E-01
+ AVEHUGONIOT 0.0000000000000000E+00
+ AVETEMP_BARO 0.0000000000000000E+00
+ AVEPOT -1.5079368351817857E+01
+ AVEKIN 2.7074346847384984E-01
+ AVETEMP 5.6995948952901264E+04
+ AVEKIN_QM 0.0000000000000000E+00
+ AVETEMP_QM 0.0000000000000000E+00
+ AVEVOL 1.4576402699474390E+03
+ AVECELL_A 1.1338356797313891E+01
+ AVECELL_B 1.1338356797313891E+01
+ AVECELL_C 1.1338356797313891E+01
+ AVEALPHA 9.0000000000000043E+01
+ AVEBETA 9.0000000000000043E+01
+ AVEGAMMA 9.0000000000000043E+01
+ AVE_ECONS -2.8432352019169173E+01
+ AVE_PRESS 0.0000000000000000E+00
+ AVE_PXX 0.0000000000000000E+00
+ &END RESTART_AVERAGES
+ &END AVERAGES
+ &END MD
+ &END MOTION
+ &FORCE_EVAL
+ METHOD QS
+ &DFT
+ BASIS_SET_FILE_NAME ../../../data/BASIS_SET
+ POTENTIAL_FILE_NAME ../../../data/POTENTIAL
+ &SCF
+ EPS_SCF 1.0000000000000000E-04
+ SCF_GUESS ATOMIC
+ &END SCF
+ &QS
+ EPS_DEFAULT 9.9999999999999995E-07
+ &END QS
+ &MGRID
+ CUTOFF 5.0000000000000000E+01
+ &END MGRID
+ &XC
+ DENSITY_CUTOFF 1.0000000000000000E-10
+ GRADIENT_CUTOFF 1.0000000000000000E-10
+ TAU_CUTOFF 1.0000000000000000E-10
+ &XC_FUNCTIONAL NO_SHORTCUT
+ &PADE T
+ &END PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ A 6.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ B 0.0000000000000000E+00 6.0000000000000000E+00 0.0000000000000000E+00
+ C 0.0000000000000000E+00 0.0000000000000000E+00 6.0000000000000000E+00
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END CELL
+ &COORD
+Na 4.9848830523753378E-02 8.6896582516253362E-01 -7.1133754398490767E-01
+Cl -4.5574300963997297E-02 -1.3251144958461418E+00 9.4130303543868277E-01
+ &END COORD
+ &VELOCITY
+ 3.3895115699906869E-05 7.4460920168542381E-04 -5.3965393639299392E-04
+ -9.7062139853352965E-05 -5.1290682811311209E-04 3.1008977361399360E-04
+ &END VELOCITY
+ &KIND Na
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &BASIS
+ 2
+ 2 0 1 6 3 3
+ 0.1766996857200000E+02 -0.1362341108000000E+00 0.2709525950000000E-01 0.0000000000000000E+00 0.7919629550000000E-01 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.6907180338000000E+01 -0.6458818040000000E-01 0.9874301500000000E-02 0.0000000000000000E+00 0.2184099565000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.2609908538000000E+01 0.3866064317000000E+00 -0.7371482500000000E-01 0.0000000000000000E+00 0.3764868181000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.9649711690000000E+00 0.5971408467000000E+00 -0.2186736173000000E+00 0.0000000000000000E+00 0.3922334703000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.3400394180000000E+00 0.1756759463000000E+00 -0.3011093430000000E-01 0.0000000000000000E+00 0.1808450956000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
+ 0.4324867760000000E-01 -0.1710460900000000E-02 0.1038887373500000E+01 0.1000000000000000E+01 0.5769892900000000E-02 0.0000000000000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.1169000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: NA
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 1
+ 0.8855093800000000E+00 1 -0.1238867130000000E+01
+ 2
+ 0.6611039000000000E+00 2 0.1847271350000000E+01 -0.2254090300000000E+00
+ 0.5820036200000001E+00
+ 0.8571192800000000E+00 1 0.4711325800000000E+00
+ # Potential name: GTH-PADE-Q1 for symbol: NA
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &KIND Cl
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q7
+ &BASIS
+ 2
+ 3 0 1 4 2 2
+ 0.2232175982800000E+01 0.3787841491000000E+00 0.0000000000000000E+00 0.1555383208000000E+00 0.0000000000000000E+00
+ 0.1378773629000000E+01 -0.1239706468000000E+00 0.0000000000000000E+00 -0.2931737153000000E+00 0.0000000000000000E+00
+ 0.4264909846000000E+00 -0.8298219996000000E+00 0.0000000000000000E+00 -0.5781090940000000E+00 0.0000000000000000E+00
+ 0.1366672601000000E+00 -0.3175034120000000E+00 0.1000000000000000E+01 -0.3901119426000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.7500000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: CL
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 2 5
+ 0.4100000000000000E+00 1 -0.6864754310000000E+01
+ 2
+ 0.3382083200000000E+00 2 0.9062239679999999E+01 -0.1961930360000000E+01
+ 0.5065682400000000E+01
+ 0.3761370900000000E+00 1 0.4465876400000000E+01
+ # Potential name: GTH-PADE-Q7 for symbol: CL
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &TOPOLOGY
+ NUMBER_OF_ATOMS 2
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END TOPOLOGY
+ &END SUBSYS
+ &PRINT
+ &FORCES ON
+ &END FORCES
+ &END PRINT
+ &END FORCE_EVAL
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-1.restart.bak-1 b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-1.restart.bak-1
new file mode 100644
index 0000000000000000000000000000000000000000..14d5767baa5700d7c0c76664a59cfbe8cbdfe3ee
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-1.restart.bak-1
@@ -0,0 +1,170 @@
+ # Version information for this restart file
+ # current date 2015-11-11 08:42:45.396
+ # current working dir /home/lauri/Dropbox/NoMaD Personal/gitlab/parser-cp2k/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n
+ # Program compiled at ke 4.11.2015 08.48.42 +0200
+ # Program compiled on lauri-Lenovo-Z50-70
+ # Program compiled for Linux-x86-64-gfortran_basic
+ # Source code revision number svn:15893
+ &GLOBAL
+ PRINT_LEVEL LOW
+ PROJECT_NAME NaCl
+ RUN_TYPE MD
+ &END GLOBAL
+ &MOTION
+ &MD
+ ENSEMBLE NVT
+ STEPS 200
+ TIMESTEP 9.9999999999999992E-02
+ STEP_START_VAL 180
+ TIME_START_VAL 1.8000000000000046E+01
+ ECONS_START_VAL -1.3934548442284184E+01
+ TEMPERATURE 3.0000000000000000E+02
+ &THERMOSTAT
+ &NOSE
+ LENGTH 3
+ YOSHIDA 3
+ TIMECON 9.9999999999999986E+01
+ MTS 2
+ &COORD
+ 1.8162647746537099E+00 2.2714974927093325E+00 4.4782162411274262E+00
+ &END COORD
+ &VELOCITY
+ 1.9990268876039340E-03 1.1976545039158112E-03 1.1974381827302434E-02
+ &END VELOCITY
+ &MASS
+ 4.8711897697712084E+04 1.6237299232570693E+04 1.6237299232570693E+04
+ &END MASS
+ &FORCE
+ 1.7294338210699174E-06 1.1929815478240311E-05 1.3758662968997228E-06
+ &END FORCE
+ &END NOSE
+ &END THERMOSTAT
+ &AVERAGES T
+ &RESTART_AVERAGES
+ ITIMES_START 1
+ AVECPU 1.2833907072222245E-01
+ AVEHUGONIOT 0.0000000000000000E+00
+ AVETEMP_BARO 0.0000000000000000E+00
+ AVEPOT -1.5059100386767753E+01
+ AVEKIN 2.9684354766797311E-01
+ AVETEMP 6.2490444498076729E+04
+ AVEKIN_QM 0.0000000000000000E+00
+ AVETEMP_QM 0.0000000000000000E+00
+ AVEVOL 1.4576402699474420E+03
+ AVECELL_A 1.1338356797313907E+01
+ AVECELL_B 1.1338356797313907E+01
+ AVECELL_C 1.1338356797313907E+01
+ AVEALPHA 9.0000000000000000E+01
+ AVEBETA 9.0000000000000000E+01
+ AVEGAMMA 9.0000000000000000E+01
+ AVE_ECONS -2.9346356437019931E+01
+ AVE_PRESS 0.0000000000000000E+00
+ AVE_PXX 0.0000000000000000E+00
+ &END RESTART_AVERAGES
+ &END AVERAGES
+ &END MD
+ &END MOTION
+ &FORCE_EVAL
+ METHOD QS
+ &DFT
+ BASIS_SET_FILE_NAME ../../../data/BASIS_SET
+ POTENTIAL_FILE_NAME ../../../data/POTENTIAL
+ &SCF
+ EPS_SCF 1.0000000000000000E-04
+ SCF_GUESS ATOMIC
+ &END SCF
+ &QS
+ EPS_DEFAULT 9.9999999999999995E-07
+ &END QS
+ &MGRID
+ CUTOFF 5.0000000000000000E+01
+ &END MGRID
+ &XC
+ DENSITY_CUTOFF 1.0000000000000000E-10
+ GRADIENT_CUTOFF 1.0000000000000000E-10
+ TAU_CUTOFF 1.0000000000000000E-10
+ &XC_FUNCTIONAL NO_SHORTCUT
+ &PADE T
+ &END PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ A 6.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ B 0.0000000000000000E+00 6.0000000000000000E+00 0.0000000000000000E+00
+ C 0.0000000000000000E+00 0.0000000000000000E+00 6.0000000000000000E+00
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END CELL
+ &COORD
+Na 4.8194101204619304E-02 8.3312826890259906E-01 -6.8520216230936659E-01
+Cl -4.1426746357780937E-02 -1.3004905269949791E+00 9.2593452457000591E-01
+ &END COORD
+ &VELOCITY
+ 4.1972576033684928E-05 8.9838679873671266E-04 -6.5863204056860602E-04
+ -9.2646959992799183E-05 -6.1344036224074145E-04 3.9616059609900024E-04
+ &END VELOCITY
+ &KIND Na
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &BASIS
+ 2
+ 2 0 1 6 3 3
+ 0.1766996857200000E+02 -0.1362341108000000E+00 0.2709525950000000E-01 0.0000000000000000E+00 0.7919629550000000E-01 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.6907180338000000E+01 -0.6458818040000000E-01 0.9874301500000000E-02 0.0000000000000000E+00 0.2184099565000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.2609908538000000E+01 0.3866064317000000E+00 -0.7371482500000000E-01 0.0000000000000000E+00 0.3764868181000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.9649711690000000E+00 0.5971408467000000E+00 -0.2186736173000000E+00 0.0000000000000000E+00 0.3922334703000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.3400394180000000E+00 0.1756759463000000E+00 -0.3011093430000000E-01 0.0000000000000000E+00 0.1808450956000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
+ 0.4324867760000000E-01 -0.1710460900000000E-02 0.1038887373500000E+01 0.1000000000000000E+01 0.5769892900000000E-02 0.0000000000000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.1169000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: NA
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 1
+ 0.8855093800000000E+00 1 -0.1238867130000000E+01
+ 2
+ 0.6611039000000000E+00 2 0.1847271350000000E+01 -0.2254090300000000E+00
+ 0.5820036200000001E+00
+ 0.8571192800000000E+00 1 0.4711325800000000E+00
+ # Potential name: GTH-PADE-Q1 for symbol: NA
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &KIND Cl
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q7
+ &BASIS
+ 2
+ 3 0 1 4 2 2
+ 0.2232175982800000E+01 0.3787841491000000E+00 0.0000000000000000E+00 0.1555383208000000E+00 0.0000000000000000E+00
+ 0.1378773629000000E+01 -0.1239706468000000E+00 0.0000000000000000E+00 -0.2931737153000000E+00 0.0000000000000000E+00
+ 0.4264909846000000E+00 -0.8298219996000000E+00 0.0000000000000000E+00 -0.5781090940000000E+00 0.0000000000000000E+00
+ 0.1366672601000000E+00 -0.3175034120000000E+00 0.1000000000000000E+01 -0.3901119426000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.7500000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: CL
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 2 5
+ 0.4100000000000000E+00 1 -0.6864754310000000E+01
+ 2
+ 0.3382083200000000E+00 2 0.9062239679999999E+01 -0.1961930360000000E+01
+ 0.5065682400000000E+01
+ 0.3761370900000000E+00 1 0.4465876400000000E+01
+ # Potential name: GTH-PADE-Q7 for symbol: CL
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &TOPOLOGY
+ NUMBER_OF_ATOMS 2
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END TOPOLOGY
+ &END SUBSYS
+ &PRINT
+ &FORCES ON
+ &END FORCES
+ &END PRINT
+ &END FORCE_EVAL
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-1.restart.bak-2 b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-1.restart.bak-2
new file mode 100644
index 0000000000000000000000000000000000000000..661b0ad1870379d57d5892e1dabd2b88db9dbf0a
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-1.restart.bak-2
@@ -0,0 +1,170 @@
+ # Version information for this restart file
+ # current date 2015-11-11 08:42:42.942
+ # current working dir /home/lauri/Dropbox/NoMaD Personal/gitlab/parser-cp2k/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n
+ # Program compiled at ke 4.11.2015 08.48.42 +0200
+ # Program compiled on lauri-Lenovo-Z50-70
+ # Program compiled for Linux-x86-64-gfortran_basic
+ # Source code revision number svn:15893
+ &GLOBAL
+ PRINT_LEVEL LOW
+ PROJECT_NAME NaCl
+ RUN_TYPE MD
+ &END GLOBAL
+ &MOTION
+ &MD
+ ENSEMBLE NVT
+ STEPS 200
+ TIMESTEP 9.9999999999999992E-02
+ STEP_START_VAL 160
+ TIME_START_VAL 1.6000000000000025E+01
+ ECONS_START_VAL -1.3934548442284184E+01
+ TEMPERATURE 3.0000000000000000E+02
+ &THERMOSTAT
+ &NOSE
+ LENGTH 3
+ YOSHIDA 3
+ TIMECON 9.9999999999999986E+01
+ MTS 2
+ &COORD
+ 1.6489305845817057E+00 2.1618379239955643E+00 3.4935363764522891E+00
+ &END COORD
+ &VELOCITY
+ 2.0463591651885093E-03 1.4921563506785527E-03 1.1833192820801803E-02
+ &END VELOCITY
+ &MASS
+ 4.8711897697712084E+04 1.6237299232570693E+04 1.6237299232570693E+04
+ &END MASS
+ &FORCE
+ 2.5445413983018025E-06 1.2504247485002937E-05 2.1680205610202307E-06
+ &END FORCE
+ &END NOSE
+ &END THERMOSTAT
+ &AVERAGES T
+ &RESTART_AVERAGES
+ ITIMES_START 1
+ AVECPU 1.2904027982499996E-01
+ AVEHUGONIOT 0.0000000000000000E+00
+ AVETEMP_BARO 0.0000000000000000E+00
+ AVEPOT -1.5033491790569380E+01
+ AVEKIN 3.2740030478547755E-01
+ AVETEMP 6.8923143977967280E+04
+ AVEKIN_QM 0.0000000000000000E+00
+ AVETEMP_QM 0.0000000000000000E+00
+ AVEVOL 1.4576402699474420E+03
+ AVECELL_A 1.1338356797313903E+01
+ AVECELL_B 1.1338356797313903E+01
+ AVECELL_C 1.1338356797313903E+01
+ AVEALPHA 9.0000000000000000E+01
+ AVEBETA 9.0000000000000000E+01
+ AVEGAMMA 9.0000000000000000E+01
+ AVE_ECONS -2.9141748364556300E+01
+ AVE_PRESS 0.0000000000000000E+00
+ AVE_PXX 0.0000000000000000E+00
+ &END RESTART_AVERAGES
+ &END AVERAGES
+ &END MD
+ &END MOTION
+ &FORCE_EVAL
+ METHOD QS
+ &DFT
+ BASIS_SET_FILE_NAME ../../../data/BASIS_SET
+ POTENTIAL_FILE_NAME ../../../data/POTENTIAL
+ &SCF
+ EPS_SCF 1.0000000000000000E-04
+ SCF_GUESS ATOMIC
+ &END SCF
+ &QS
+ EPS_DEFAULT 9.9999999999999995E-07
+ &END QS
+ &MGRID
+ CUTOFF 5.0000000000000000E+01
+ &END MGRID
+ &XC
+ DENSITY_CUTOFF 1.0000000000000000E-10
+ GRADIENT_CUTOFF 1.0000000000000000E-10
+ TAU_CUTOFF 1.0000000000000000E-10
+ &XC_FUNCTIONAL NO_SHORTCUT
+ &PADE T
+ &END PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ A 6.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ B 0.0000000000000000E+00 6.0000000000000000E+00 0.0000000000000000E+00
+ C 0.0000000000000000E+00 0.0000000000000000E+00 6.0000000000000000E+00
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END CELL
+ &COORD
+Na 4.6154114519663628E-02 7.8988871620985801E-01 -6.5335847094011024E-01
+Cl -3.7455101904942487E-02 -1.2713449554663236E+00 9.0629238525952538E-01
+ &END COORD
+ &VELOCITY
+ 5.1544537121556318E-05 1.0837490884100809E-03 -8.0115101979299412E-04
+ -8.9043560153595133E-05 -7.2031168220031323E-04 5.0566381400296502E-04
+ &END VELOCITY
+ &KIND Na
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &BASIS
+ 2
+ 2 0 1 6 3 3
+ 0.1766996857200000E+02 -0.1362341108000000E+00 0.2709525950000000E-01 0.0000000000000000E+00 0.7919629550000000E-01 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.6907180338000000E+01 -0.6458818040000000E-01 0.9874301500000000E-02 0.0000000000000000E+00 0.2184099565000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.2609908538000000E+01 0.3866064317000000E+00 -0.7371482500000000E-01 0.0000000000000000E+00 0.3764868181000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.9649711690000000E+00 0.5971408467000000E+00 -0.2186736173000000E+00 0.0000000000000000E+00 0.3922334703000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.3400394180000000E+00 0.1756759463000000E+00 -0.3011093430000000E-01 0.0000000000000000E+00 0.1808450956000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
+ 0.4324867760000000E-01 -0.1710460900000000E-02 0.1038887373500000E+01 0.1000000000000000E+01 0.5769892900000000E-02 0.0000000000000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.1169000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: NA
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 1
+ 0.8855093800000000E+00 1 -0.1238867130000000E+01
+ 2
+ 0.6611039000000000E+00 2 0.1847271350000000E+01 -0.2254090300000000E+00
+ 0.5820036200000001E+00
+ 0.8571192800000000E+00 1 0.4711325800000000E+00
+ # Potential name: GTH-PADE-Q1 for symbol: NA
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &KIND Cl
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q7
+ &BASIS
+ 2
+ 3 0 1 4 2 2
+ 0.2232175982800000E+01 0.3787841491000000E+00 0.0000000000000000E+00 0.1555383208000000E+00 0.0000000000000000E+00
+ 0.1378773629000000E+01 -0.1239706468000000E+00 0.0000000000000000E+00 -0.2931737153000000E+00 0.0000000000000000E+00
+ 0.4264909846000000E+00 -0.8298219996000000E+00 0.0000000000000000E+00 -0.5781090940000000E+00 0.0000000000000000E+00
+ 0.1366672601000000E+00 -0.3175034120000000E+00 0.1000000000000000E+01 -0.3901119426000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.7500000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: CL
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 2 5
+ 0.4100000000000000E+00 1 -0.6864754310000000E+01
+ 2
+ 0.3382083200000000E+00 2 0.9062239679999999E+01 -0.1961930360000000E+01
+ 0.5065682400000000E+01
+ 0.3761370900000000E+00 1 0.4465876400000000E+01
+ # Potential name: GTH-PADE-Q7 for symbol: CL
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &TOPOLOGY
+ NUMBER_OF_ATOMS 2
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END TOPOLOGY
+ &END SUBSYS
+ &PRINT
+ &FORCES ON
+ &END FORCES
+ &END PRINT
+ &END FORCE_EVAL
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-1.restart.bak-3 b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-1.restart.bak-3
new file mode 100644
index 0000000000000000000000000000000000000000..12f752da37af96cc72f2994156f08ea91737a476
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-1.restart.bak-3
@@ -0,0 +1,170 @@
+ # Version information for this restart file
+ # current date 2015-11-11 08:42:40.984
+ # current working dir /home/lauri/Dropbox/NoMaD Personal/gitlab/parser-cp2k/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n
+ # Program compiled at ke 4.11.2015 08.48.42 +0200
+ # Program compiled on lauri-Lenovo-Z50-70
+ # Program compiled for Linux-x86-64-gfortran_basic
+ # Source code revision number svn:15893
+ &GLOBAL
+ PRINT_LEVEL LOW
+ PROJECT_NAME NaCl
+ RUN_TYPE MD
+ &END GLOBAL
+ &MOTION
+ &MD
+ ENSEMBLE NVT
+ STEPS 200
+ TIMESTEP 9.9999999999999992E-02
+ STEP_START_VAL 140
+ TIME_START_VAL 1.4000000000000000E+01
+ ECONS_START_VAL -1.3934548442284184E+01
+ TEMPERATURE 3.0000000000000000E+02
+ &THERMOSTAT
+ &NOSE
+ LENGTH 3
+ YOSHIDA 3
+ TIMECON 9.9999999999999986E+01
+ MTS 2
+ &COORD
+ 1.4778754287373219E+00 2.0147186220709705E+00 2.5245334100907812E+00
+ &END COORD
+ &VELOCITY
+ 2.0951595355398582E-03 2.1582983412251379E-03 1.1573234085905928E-02
+ &END VELOCITY
+ &MASS
+ 4.8711897697712084E+04 1.6237299232570693E+04 1.6237299232570693E+04
+ &END MASS
+ &FORCE
+ 3.7137434713259425E-06 1.3110570424240681E-05 4.5997417158850774E-06
+ &END FORCE
+ &END NOSE
+ &END THERMOSTAT
+ &AVERAGES T
+ &RESTART_AVERAGES
+ ITIMES_START 1
+ AVECPU 1.3349420094999845E-01
+ AVEHUGONIOT 0.0000000000000000E+00
+ AVETEMP_BARO 0.0000000000000000E+00
+ AVEPOT -1.5000255006963792E+01
+ AVEKIN 3.6330595882659017E-01
+ AVETEMP 7.6481874153005396E+04
+ AVEKIN_QM 0.0000000000000000E+00
+ AVETEMP_QM 0.0000000000000000E+00
+ AVEVOL 1.4576402699474411E+03
+ AVECELL_A 1.1338356797313891E+01
+ AVECELL_B 1.1338356797313891E+01
+ AVECELL_C 1.1338356797313891E+01
+ AVEALPHA 8.9999999999999943E+01
+ AVEBETA 8.9999999999999943E+01
+ AVEGAMMA 8.9999999999999943E+01
+ AVE_ECONS -2.8461935228126276E+01
+ AVE_PRESS 0.0000000000000000E+00
+ AVE_PXX 0.0000000000000000E+00
+ &END RESTART_AVERAGES
+ &END AVERAGES
+ &END MD
+ &END MOTION
+ &FORCE_EVAL
+ METHOD QS
+ &DFT
+ BASIS_SET_FILE_NAME ../../../data/BASIS_SET
+ POTENTIAL_FILE_NAME ../../../data/POTENTIAL
+ &SCF
+ EPS_SCF 1.0000000000000000E-04
+ SCF_GUESS ATOMIC
+ &END SCF
+ &QS
+ EPS_DEFAULT 9.9999999999999995E-07
+ &END QS
+ &MGRID
+ CUTOFF 5.0000000000000000E+01
+ &END MGRID
+ &XC
+ DENSITY_CUTOFF 1.0000000000000000E-10
+ GRADIENT_CUTOFF 1.0000000000000000E-10
+ TAU_CUTOFF 1.0000000000000000E-10
+ &XC_FUNCTIONAL NO_SHORTCUT
+ &PADE T
+ &END PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ A 6.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ B 0.0000000000000000E+00 6.0000000000000000E+00 0.0000000000000000E+00
+ C 0.0000000000000000E+00 0.0000000000000000E+00 6.0000000000000000E+00
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END CELL
+ &COORD
+Na 4.3658315888843058E-02 7.3776556276138960E-01 -6.1470312380365444E-01
+Cl -3.3620608075957070E-02 -1.2372304179710925E+00 8.8135778059900349E-01
+ &END COORD
+ &VELOCITY
+ 6.2853832015480170E-05 1.3053381657615242E-03 -9.7065768577228324E-04
+ -8.6415924285526309E-05 -8.4324065525049816E-04 6.3745049286260307E-04
+ &END VELOCITY
+ &KIND Na
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &BASIS
+ 2
+ 2 0 1 6 3 3
+ 0.1766996857200000E+02 -0.1362341108000000E+00 0.2709525950000000E-01 0.0000000000000000E+00 0.7919629550000000E-01 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.6907180338000000E+01 -0.6458818040000000E-01 0.9874301500000000E-02 0.0000000000000000E+00 0.2184099565000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.2609908538000000E+01 0.3866064317000000E+00 -0.7371482500000000E-01 0.0000000000000000E+00 0.3764868181000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.9649711690000000E+00 0.5971408467000000E+00 -0.2186736173000000E+00 0.0000000000000000E+00 0.3922334703000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.3400394180000000E+00 0.1756759463000000E+00 -0.3011093430000000E-01 0.0000000000000000E+00 0.1808450956000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
+ 0.4324867760000000E-01 -0.1710460900000000E-02 0.1038887373500000E+01 0.1000000000000000E+01 0.5769892900000000E-02 0.0000000000000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.1169000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: NA
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 1
+ 0.8855093800000000E+00 1 -0.1238867130000000E+01
+ 2
+ 0.6611039000000000E+00 2 0.1847271350000000E+01 -0.2254090300000000E+00
+ 0.5820036200000001E+00
+ 0.8571192800000000E+00 1 0.4711325800000000E+00
+ # Potential name: GTH-PADE-Q1 for symbol: NA
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &KIND Cl
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q7
+ &BASIS
+ 2
+ 3 0 1 4 2 2
+ 0.2232175982800000E+01 0.3787841491000000E+00 0.0000000000000000E+00 0.1555383208000000E+00 0.0000000000000000E+00
+ 0.1378773629000000E+01 -0.1239706468000000E+00 0.0000000000000000E+00 -0.2931737153000000E+00 0.0000000000000000E+00
+ 0.4264909846000000E+00 -0.8298219996000000E+00 0.0000000000000000E+00 -0.5781090940000000E+00 0.0000000000000000E+00
+ 0.1366672601000000E+00 -0.3175034120000000E+00 0.1000000000000000E+01 -0.3901119426000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.7500000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: CL
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 2 5
+ 0.4100000000000000E+00 1 -0.6864754310000000E+01
+ 2
+ 0.3382083200000000E+00 2 0.9062239679999999E+01 -0.1961930360000000E+01
+ 0.5065682400000000E+01
+ 0.3761370900000000E+00 1 0.4465876400000000E+01
+ # Potential name: GTH-PADE-Q7 for symbol: CL
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &TOPOLOGY
+ NUMBER_OF_ATOMS 2
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END TOPOLOGY
+ &END SUBSYS
+ &PRINT
+ &FORCES ON
+ &END FORCES
+ &END PRINT
+ &END FORCE_EVAL
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-RESTART.wfn b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-RESTART.wfn
new file mode 100644
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diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-RESTART.wfn.bak-1 b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-RESTART.wfn.bak-1
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diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-RESTART.wfn.bak-2 b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-RESTART.wfn.bak-2
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diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-RESTART.wfn.bak-3 b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-RESTART.wfn.bak-3
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Binary files /dev/null and b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-RESTART.wfn.bak-3 differ
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-pos-1.xyz b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-pos-1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5f1a46e0f9aab3cc68de232ac70540353efddc0f
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl-pos-1.xyz
@@ -0,0 +1,804 @@
+ 2
+ i = 0, time = 0.000, E = -13.9364485315
+ Na 0.0000000000 0.0000000000 -0.0655870000
+ Cl 0.0000000000 -0.7571360000 0.5205450000
+ 2
+ i = 1, time = 0.100, E = -13.9375336611
+ Na 0.0004116190 0.0002351486 -0.0655650701
+ Cl -0.0002669175 -0.7572894541 0.5205318461
+ 2
+ i = 2, time = 0.200, E = -13.9413262006
+ Na 0.0008233195 0.0008114223 -0.0658072926
+ Cl -0.0005339056 -0.7576660578 0.5206921157
+ 2
+ i = 3, time = 0.300, E = -13.9478006324
+ Na 0.0012354046 0.0017279391 -0.0663128342
+ Cl -0.0008011786 -0.7582652503 0.5210252721
+ 2
+ i = 4, time = 0.400, E = -13.9569146396
+ Na 0.0016481720 0.0029832693 -0.0670804398
+ Cl -0.0010689475 -0.7590861229 0.5215305097
+ 2
+ i = 5, time = 0.500, E = -13.9686096232
+ Na 0.0020619113 0.0045754379 -0.0681084358
+ Cl -0.0013374176 -0.7601274194 0.5222067563
+ 2
+ i = 6, time = 0.600, E = -13.9828115016
+ Na 0.0024769014 0.0065019290 -0.0693947348
+ Cl -0.0016067876 -0.7613875384 0.5230526753
+ 2
+ i = 7, time = 0.700, E = -13.9994314941
+ Na 0.0028934081 0.0087596895 -0.0709368392
+ Cl -0.0018772478 -0.7628645346 0.5240666677
+ 2
+ i = 8, time = 0.800, E = -14.0183672253
+ Na 0.0033116816 0.0113451335 -0.0727318462
+ Cl -0.0021489781 -0.7645561202 0.5252468745
+ 2
+ i = 9, time = 0.900, E = -14.0395038852
+ Na 0.0037319547 0.0142541505 -0.0747764552
+ Cl -0.0024221476 -0.7664596688 0.5265911806
+ 2
+ i = 10, time = 1.000, E = -14.0627154019
+ Na 0.0041544405 0.0174821111 -0.0770669726
+ Cl -0.0026969121 -0.7685722171 0.5280972169
+ 2
+ i = 11, time = 1.100, E = -14.0878658944
+ Na 0.0045793306 0.0210238738 -0.0795993193
+ Cl -0.0029734140 -0.7708904673 0.5297623634
+ 2
+ i = 12, time = 1.200, E = -14.1148153756
+ Na 0.0050067935 0.0248737928 -0.0823690367
+ Cl -0.0032517805 -0.7734107900 0.5315837524
+ 2
+ i = 13, time = 1.300, E = -14.1433979217
+ Na 0.0054369734 0.0290257250 -0.0853712938
+ Cl -0.0035321228 -0.7761292254 0.5335582706
+ 2
+ i = 14, time = 1.400, E = -14.1734705010
+ Na 0.0058699882 0.0334730380 -0.0886008914
+ Cl -0.0038145355 -0.7790414864 0.5356825605
+ 2
+ i = 15, time = 1.500, E = -14.2048661698
+ Na 0.0063059295 0.0382086225 -0.0920522768
+ Cl -0.0040990957 -0.7821429630 0.5379530277
+ 2
+ i = 16, time = 1.600, E = -14.2374195733
+ Na 0.0067448609 0.0432248950 -0.0957195454
+ Cl -0.0043858621 -0.7854287209 0.5403658394
+ 2
+ i = 17, time = 1.700, E = -14.2709632725
+ Na 0.0071868176 0.0485138136 -0.0995964529
+ Cl -0.0046748751 -0.7888935085 0.5429169308
+ 2
+ i = 18, time = 1.800, E = -14.3053289795
+ Na 0.0076318062 0.0540668813 -0.1036764180
+ Cl -0.0049661563 -0.7925317556 0.5456020040
+ 2
+ i = 19, time = 1.900, E = -14.3403484602
+ Na 0.0080798041 0.0598751625 -0.1079525361
+ Cl -0.0052597079 -0.7963375816 0.5484165353
+ 2
+ i = 20, time = 2.000, E = -14.3758547410
+ Na 0.0085307596 0.0659292922 -0.1124175860
+ Cl -0.0055555130 -0.8003047983 0.5513557773
+ 2
+ i = 21, time = 2.100, E = -14.4117172095
+ Na 0.0089845918 0.0722194893 -0.1170640402
+ Cl -0.0058535359 -0.8044269175 0.5544147648
+ 2
+ i = 22, time = 2.200, E = -14.4477201903
+ Na 0.0094411915 0.0787355521 -0.1218840713
+ Cl -0.0061537214 -0.8086971462 0.5575883175
+ 2
+ i = 23, time = 2.300, E = -14.4837130109
+ Na 0.0099004208 0.0854669228 -0.1268695697
+ Cl -0.0064559961 -0.8131084289 0.5608710506
+ 2
+ i = 24, time = 2.400, E = -14.5195561614
+ Na 0.0103621149 0.0924026741 -0.1320121636
+ Cl -0.0067602685 -0.8176534396 0.5642573880
+ 2
+ i = 25, time = 2.500, E = -14.5551063656
+ Na 0.0108260821 0.0995315391 -0.1373032313
+ Cl -0.0070664292 -0.8223246039 0.5677415704
+ 2
+ i = 26, time = 2.600, E = -14.5901492857
+ Na 0.0112921052 0.1068419400 -0.1427339222
+ Cl -0.0073743520 -0.8271141203 0.5713176704
+ 2
+ i = 27, time = 2.700, E = -14.6247124382
+ Na 0.0117599437 0.1143220364 -0.1482951858
+ Cl -0.0076838950 -0.8320139957 0.5749796117
+ 2
+ i = 28, time = 2.800, E = -14.6585989518
+ Na 0.0122293339 0.1219597306 -0.1539777902
+ Cl -0.0079949011 -0.8370160544 0.5787211830
+ 2
+ i = 29, time = 2.900, E = -14.6916980020
+ Na 0.0126999916 0.1297427203 -0.1597723540
+ Cl -0.0083071992 -0.8421119785 0.5825360609
+ 2
+ i = 30, time = 3.000, E = -14.7238571514
+ Na 0.0131716144 0.1376585479 -0.1656693827
+ Cl -0.0086206060 -0.8472933462 0.5864178357
+ 2
+ i = 31, time = 3.100, E = -14.7551100324
+ Na 0.0136438833 0.1456946796 -0.1716593050
+ Cl -0.0089349266 -0.8525516920 0.5903600372
+ 2
+ i = 32, time = 3.200, E = -14.7853223180
+ Na 0.0141164660 0.1538384866 -0.1777325073
+ Cl -0.0092499573 -0.8578784987 0.5943561598
+ 2
+ i = 33, time = 3.300, E = -14.8144112034
+ Na 0.0145890185 0.1620773266 -0.1838793706
+ Cl -0.0095654862 -0.8632652592 0.5983996894
+ 2
+ i = 34, time = 3.400, E = -14.8423766305
+ Na 0.0150611880 0.1703986244 -0.1900903180
+ Cl -0.0098812949 -0.8687035384 0.6024841384
+ 2
+ i = 35, time = 3.500, E = -14.8691581241
+ Na 0.0155326156 0.1787898837 -0.1963558492
+ Cl -0.0101971605 -0.8741849830 0.6066030697
+ 2
+ i = 36, time = 3.600, E = -14.8947316547
+ Na 0.0160029389 0.1872387580 -0.2026665813
+ Cl -0.0105128576 -0.8797013759 0.6107501276
+ 2
+ i = 37, time = 3.700, E = -14.9191212530
+ Na 0.0164717944 0.1957331051 -0.2090132891
+ Cl -0.0108281596 -0.8852446772 0.6149190679
+ 2
+ i = 38, time = 3.800, E = -14.9422497429
+ Na 0.0169388206 0.2042610303 -0.2153869320
+ Cl -0.0111428403 -0.8908070558 0.6191037780
+ 2
+ i = 39, time = 3.900, E = -14.9641625999
+ Na 0.0174036601 0.2128109456 -0.2217787112
+ Cl -0.0114566758 -0.8963809317 0.6232983186
+ 2
+ i = 40, time = 4.000, E = -14.9848767750
+ Na 0.0178659623 0.2213716172 -0.2281800977
+ Cl -0.0117694456 -0.9019590080 0.6274969446
+ 2
+ i = 41, time = 4.100, E = -15.0044130666
+ Na 0.0183253851 0.2299322001 -0.2345828595
+ Cl -0.0120809344 -0.9075342933 0.6316941259
+ 2
+ i = 42, time = 4.200, E = -15.0228174681
+ Na 0.0187815982 0.2384822835 -0.2409790942
+ Cl -0.0123909339 -0.9131001306 0.6358845708
+ 2
+ i = 43, time = 4.300, E = -15.0400956603
+ Na 0.0192342851 0.2470119232 -0.2473612563
+ Cl -0.0126992431 -0.9186502159 0.6400632484
+ 2
+ i = 44, time = 4.400, E = -15.0563026443
+ Na 0.0196831441 0.2555116777 -0.2537221799
+ Cl -0.0130056710 -0.9241786162 0.6442254002
+ 2
+ i = 45, time = 4.500, E = -15.0715277834
+ Na 0.0201278906 0.2639726340 -0.2600550985
+ Cl -0.0133100370 -0.9296797819 0.6483665568
+ 2
+ i = 46, time = 4.600, E = -15.0857192683
+ Na 0.0205682581 0.2723864294 -0.2663536679
+ Cl -0.0136121709 -0.9351485565 0.6524825555
+ 2
+ i = 47, time = 4.700, E = -15.0989835393
+ Na 0.0210039998 0.2807452720 -0.2726119810
+ Cl -0.0139119144 -0.9405801820 0.6565695472
+ 2
+ i = 48, time = 4.800, E = -15.1113618064
+ Na 0.0214348891 0.2890419517 -0.2788245595
+ Cl -0.0142091231 -0.9459702981 0.6606239887
+ 2
+ i = 49, time = 4.900, E = -15.1229232012
+ Na 0.0218607212 0.2972698488 -0.2849863715
+ Cl -0.0145036659 -0.9513149411 0.6646426549
+ 2
+ i = 50, time = 5.000, E = -15.1336756320
+ Na 0.0222813126 0.3054229375 -0.2910928336
+ Cl -0.0147954245 -0.9566105401 0.6686226419
+ 2
+ i = 51, time = 5.100, E = -15.1436626665
+ Na 0.0226965021 0.3134957859 -0.2971398123
+ Cl -0.0150842956 -0.9618539088 0.6725613612
+ 2
+ i = 52, time = 5.200, E = -15.1529783562
+ Na 0.0231061509 0.3214835419 -0.3031236196
+ Cl -0.0153701910 -0.9670422291 0.6764565362
+ 2
+ i = 53, time = 5.300, E = -15.1616438507
+ Na 0.0235101420 0.3293819405 -0.3090410037
+ Cl -0.0156530356 -0.9721730512 0.6803061962
+ 2
+ i = 54, time = 5.400, E = -15.1697021904
+ Na 0.0239083804 0.3371872832 -0.3148891395
+ Cl -0.0159327686 -0.9772442733 0.6841086664
+ 2
+ i = 55, time = 5.500, E = -15.1771950261
+ Na 0.0243007921 0.3448964188 -0.3206656155
+ Cl -0.0162093432 -0.9822541247 0.6878625573
+ 2
+ i = 56, time = 5.600, E = -15.1841599512
+ Na 0.0246873237 0.3525067232 -0.3263684204
+ Cl -0.0164827257 -0.9872011488 0.6915667523
+ 2
+ i = 57, time = 5.700, E = -15.1906321119
+ Na 0.0250679422 0.3600160785 -0.3319959231
+ Cl -0.0167528963 -0.9920841862 0.6952203935
+ 2
+ i = 58, time = 5.800, E = -15.1966468977
+ Na 0.0254426329 0.3674228469 -0.3375468552
+ Cl -0.0170198474 -0.9969023559 0.6988228672
+ 2
+ i = 59, time = 5.900, E = -15.2022367110
+ Na 0.0258113989 0.3747258433 -0.3430202903
+ Cl -0.0172835832 -1.0016550357 0.7023737884
+ 2
+ i = 60, time = 6.000, E = -15.2074310490
+ Na 0.0261742600 0.3819243064 -0.3484156223
+ Cl -0.0175441192 -1.0063418431 0.7058729841
+ 2
+ i = 61, time = 6.100, E = -15.2122577846
+ Na 0.0265312513 0.3890178692 -0.3537325428
+ Cl -0.0178014816 -1.0109626155 0.7093204770
+ 2
+ i = 62, time = 6.200, E = -15.2167429819
+ Na 0.0268824222 0.3960065280 -0.3589710183
+ Cl -0.0180557059 -1.0155173908 0.7127164679
+ 2
+ i = 63, time = 6.300, E = -15.2209095760
+ Na 0.0272278348 0.4028906118 -0.3641312663
+ Cl -0.0183068367 -1.0200063885 0.7160613192
+ 2
+ i = 64, time = 6.400, E = -15.2247824140
+ Na 0.0275675629 0.4096707507 -0.3692137328
+ Cl -0.0185549265 -1.0244299909 0.7193555374
+ 2
+ i = 65, time = 6.500, E = -15.2283795559
+ Na 0.0279016905 0.4163478452 -0.3742190675
+ Cl -0.0188000350 -1.0287887246 0.7225997564
+ 2
+ i = 66, time = 6.600, E = -15.2317211944
+ Na 0.0282303106 0.4229230372 -0.3791481033
+ Cl -0.0190422281 -1.0330832443 0.7257947222
+ 2
+ i = 67, time = 6.700, E = -15.2348250132
+ Na 0.0285535240 0.4293976797 -0.3840018330
+ Cl -0.0192815774 -1.0373143156 0.7289412768
+ 2
+ i = 68, time = 6.800, E = -15.2377074220
+ Na 0.0288714380 0.4357733091 -0.3887813883
+ Cl -0.0195181590 -1.0414827996 0.7320403432
+ 2
+ i = 69, time = 6.900, E = -15.2403834705
+ Na 0.0291841653 0.4420516182 -0.3934880192
+ Cl -0.0197520533 -1.0455896382 0.7350929116
+ 2
+ i = 70, time = 7.000, E = -15.2428671943
+ Na 0.0294918227 0.4482344301 -0.3981230749
+ Cl -0.0199833436 -1.0496358402 0.7381000262
+ 2
+ i = 71, time = 7.100, E = -15.2451713124
+ Na 0.0297945304 0.4543236745 -0.4026879862
+ Cl -0.0202121159 -1.0536224687 0.7410627729
+ 2
+ i = 72, time = 7.200, E = -15.2473078028
+ Na 0.0300924109 0.4603213654 -0.4071842478
+ Cl -0.0204384581 -1.0575506295 0.7439822683
+ 2
+ i = 73, time = 7.300, E = -15.2492892049
+ Na 0.0303855879 0.4662295805 -0.4116134036
+ Cl -0.0206624594 -1.0614214604 0.7468596486
+ 2
+ i = 74, time = 7.400, E = -15.2511249603
+ Na 0.0306741860 0.4720504426 -0.4159770319
+ Cl -0.0208842096 -1.0652361217 0.7496960607
+ 2
+ i = 75, time = 7.500, E = -15.2528420249
+ Na 0.0309583295 0.4777861020 -0.4202767324
+ Cl -0.0211037991 -1.0689957877 0.7524926535
+ 2
+ i = 76, time = 7.600, E = -15.2544141099
+ Na 0.0312381420 0.4834387194 -0.4245141028
+ Cl -0.0213213182 -1.0727016381 0.7552505628
+ 2
+ i = 77, time = 7.700, E = -15.2558684034
+ Na 0.0315137457 0.4890104567 -0.4286907531
+ Cl -0.0215368563 -1.0763548533 0.7579709204
+ 2
+ i = 78, time = 7.800, E = -15.2572115905
+ Na 0.0317852609 0.4945034609 -0.4328082833
+ Cl -0.0217505019 -1.0799566068 0.7606548398
+ 2
+ i = 79, time = 7.900, E = -15.2584513720
+ Na 0.0320528058 0.4999198560 -0.4368682762
+ Cl -0.0219623419 -1.0835080613 0.7633034121
+ 2
+ i = 80, time = 8.000, E = -15.2595946574
+ Na 0.0323164956 0.5052617323 -0.4408722898
+ Cl -0.0221724619 -1.0870103638 0.7659177009
+ 2
+ i = 81, time = 8.100, E = -15.2606476162
+ Na 0.0325764428 0.5105311394 -0.4448218523
+ Cl -0.0223809455 -1.0904646426 0.7684987391
+ 2
+ i = 82, time = 8.200, E = -15.2616163769
+ Na 0.0328327568 0.5157300794 -0.4487184563
+ Cl -0.0225878745 -1.0938720041 0.7710475260
+ 2
+ i = 83, time = 8.300, E = -15.2625069324
+ Na 0.0330855434 0.5208605019 -0.4525635555
+ Cl -0.0227933282 -1.0972335308 0.7735650252
+ 2
+ i = 84, time = 8.400, E = -15.2633241738
+ Na 0.0333349049 0.5259242998 -0.4563585613
+ Cl -0.0229973841 -1.1005502796 0.7760521624
+ 2
+ i = 85, time = 8.500, E = -15.2640724968
+ Na 0.0335809403 0.5309233062 -0.4601048407
+ Cl -0.0232001169 -1.1038232806 0.7785098249
+ 2
+ i = 86, time = 8.600, E = -15.2647606872
+ Na 0.0338237446 0.5358592917 -0.4638037137
+ Cl -0.0234015990 -1.1070535362 0.7809388602
+ 2
+ i = 87, time = 8.700, E = -15.2653850099
+ Na 0.0340634088 0.5407339616 -0.4674564529
+ Cl -0.0236018998 -1.1102420197 0.7833400754
+ 2
+ i = 88, time = 8.800, E = -15.2659534860
+ Na 0.0343000206 0.5455489584 -0.4710642828
+ Cl -0.0238010866 -1.1133896776 0.7857142383
+ 2
+ i = 89, time = 8.900, E = -15.2664698462
+ Na 0.0345336642 0.5503058598 -0.4746283794
+ Cl -0.0239992244 -1.1164974280 0.7880620762
+ 2
+ i = 90, time = 9.000, E = -15.2669377400
+ Na 0.0347644198 0.5550061790 -0.4781498705
+ Cl -0.0241963753 -1.1195661619 0.7903842777
+ 2
+ i = 91, time = 9.100, E = -15.2673605803
+ Na 0.0349923643 0.5596513651 -0.4816298363
+ Cl -0.0243925992 -1.1225967430 0.7926814924
+ 2
+ i = 92, time = 9.200, E = -15.2677416933
+ Na 0.0352175712 0.5642428047 -0.4850693100
+ Cl -0.0245879532 -1.1255900088 0.7949543327
+ 2
+ i = 93, time = 9.300, E = -15.2680833506
+ Na 0.0354401103 0.5687818229 -0.4884692788
+ Cl -0.0247824923 -1.1285467713 0.7972033740
+ 2
+ i = 94, time = 9.400, E = -15.2683889177
+ Na 0.0356600484 0.5732696851 -0.4918306854
+ Cl -0.0249762690 -1.1314678179 0.7994291568
+ 2
+ i = 95, time = 9.500, E = -15.2686607604
+ Na 0.0358774490 0.5777075987 -0.4951544291
+ Cl -0.0251693334 -1.1343539122 0.8016321873
+ 2
+ i = 96, time = 9.600, E = -15.2689007366
+ Na 0.0360923726 0.5820967154 -0.4984413675
+ Cl -0.0253617335 -1.1372057954 0.8038129393
+ 2
+ i = 97, time = 9.700, E = -15.2691139163
+ Na 0.0363048767 0.5864381325 -0.5016923176
+ Cl -0.0255535152 -1.1400241867 0.8059718550
+ 2
+ i = 98, time = 9.800, E = -15.2692975514
+ Na 0.0365150163 0.5907328940 -0.5049080576
+ Cl -0.0257447222 -1.1428097834 0.8081093467
+ 2
+ i = 99, time = 9.900, E = -15.2694561329
+ Na 0.0367228434 0.5949819964 -0.5080893288
+ Cl -0.0259353965 -1.1455632639 0.8102257989
+ 2
+ i = 100, time = 10.000, E = -15.2695914165
+ Na 0.0369284076 0.5991863886 -0.5112368374
+ Cl -0.0261255775 -1.1482852881 0.8123215691
+ 2
+ i = 101, time = 10.100, E = -15.2697053729
+ Na 0.0371317558 0.6033469744 -0.5143512560
+ Cl -0.0263153034 -1.1509764975 0.8143969896
+ 2
+ i = 102, time = 10.200, E = -15.2697992013
+ Na 0.0373329329 0.6074646149 -0.5174332248
+ Cl -0.0265046104 -1.1536375164 0.8164523688
+ 2
+ i = 103, time = 10.300, E = -15.2698745579
+ Na 0.0375319814 0.6115401304 -0.5204833540
+ Cl -0.0266935328 -1.1562689529 0.8184879930
+ 2
+ i = 104, time = 10.400, E = -15.2699331771
+ Na 0.0377289418 0.6155743022 -0.5235022247
+ Cl -0.0268821035 -1.1588713991 0.8205041273
+ 2
+ i = 105, time = 10.500, E = -15.2699758510
+ Na 0.0379238527 0.6195678756 -0.5264903907
+ Cl -0.0270703538 -1.1614454320 0.8225010174
+ 2
+ i = 106, time = 10.600, E = -15.2700044153
+ Na 0.0381167507 0.6235215609 -0.5294483801
+ Cl -0.0272583134 -1.1639916144 0.8244788907
+ 2
+ i = 107, time = 10.700, E = -15.2700192569
+ Na 0.0383076709 0.6274360355 -0.5323766963
+ Cl -0.0274460109 -1.1665104947 0.8264379578
+ 2
+ i = 108, time = 10.800, E = -15.2700220976
+ Na 0.0384966462 0.6313119463 -0.5352758199
+ Cl -0.0276334731 -1.1690026083 0.8283784134
+ 2
+ i = 109, time = 10.900, E = -15.2700139904
+ Na 0.0386837087 0.6351499114 -0.5381462103
+ Cl -0.0278207261 -1.1714684778 0.8303004384
+ 2
+ i = 110, time = 11.000, E = -15.2699949328
+ Na 0.0388688885 0.6389505215 -0.5409883060
+ Cl -0.0280077944 -1.1739086130 0.8322042000
+ 2
+ i = 111, time = 11.100, E = -15.2699681567
+ Na 0.0390522148 0.6427143419 -0.5438025271
+ Cl -0.0281947016 -1.1763235122 0.8340898537
+ 2
+ i = 112, time = 11.200, E = -15.2699310799
+ Na 0.0392337148 0.6464419139 -0.5465892748
+ Cl -0.0283814699 -1.1787136617 0.8359575433
+ 2
+ i = 113, time = 11.300, E = -15.2698868394
+ Na 0.0394134152 0.6501337561 -0.5493489341
+ Cl -0.0285681207 -1.1810795365 0.8378074034
+ 2
+ i = 114, time = 11.400, E = -15.2698346651
+ Na 0.0395913413 0.6537903654 -0.5520818742
+ Cl -0.0287546744 -1.1834216000 0.8396395590
+ 2
+ i = 115, time = 11.500, E = -15.2697759117
+ Na 0.0397675176 0.6574122192 -0.5547884493
+ Cl -0.0289411507 -1.1857403048 0.8414541272
+ 2
+ i = 116, time = 11.600, E = -15.2697111812
+ Na 0.0399419669 0.6609997753 -0.5574689993
+ Cl -0.0291275678 -1.1880360926 0.8432512176
+ 2
+ i = 117, time = 11.700, E = -15.2696423445
+ Na 0.0401147120 0.6645534749 -0.5601238520
+ Cl -0.0293139440 -1.1903093948 0.8450309338
+ 2
+ i = 118, time = 11.800, E = -15.2695674130
+ Na 0.0402857736 0.6680737421 -0.5627533219
+ Cl -0.0295002957 -1.1925606318 0.8467933731
+ 2
+ i = 119, time = 11.900, E = -15.2694882055
+ Na 0.0404551728 0.6715609862 -0.5653577133
+ Cl -0.0296866394 -1.1947902145 0.8485386284
+ 2
+ i = 120, time = 12.000, E = -15.2694044101
+ Na 0.0406229288 0.6750156015 -0.5679373186
+ Cl -0.0298729903 -1.1969985428 0.8502667878
+ 2
+ i = 121, time = 12.100, E = -15.2693178077
+ Na 0.0407890621 0.6784379705 -0.5704924221
+ Cl -0.0300593642 -1.1991860081 0.8519779369
+ 2
+ i = 122, time = 12.200, E = -15.2692274180
+ Na 0.0409535906 0.6818284614 -0.5730232970
+ Cl -0.0302457751 -1.2013529902 0.8536721569
+ 2
+ i = 123, time = 12.300, E = -15.2691341857
+ Na 0.0411165320 0.6851874309 -0.5755302084
+ Cl -0.0304322365 -1.2034998601 0.8553495267
+ 2
+ i = 124, time = 12.400, E = -15.2690383775
+ Na 0.0412779035 0.6885152247 -0.5780134127
+ Cl -0.0306187613 -1.2056269785 0.8570101232
+ 2
+ i = 125, time = 12.500, E = -15.2689403003
+ Na 0.0414377223 0.6918121789 -0.5804731598
+ Cl -0.0308053629 -1.2077346970 0.8586540224
+ 2
+ i = 126, time = 12.600, E = -15.2688983498
+ Na 0.0415960039 0.6950786190 -0.5829096914
+ Cl -0.0309920526 -1.2098233570 0.8602812980
+ 2
+ i = 127, time = 12.700, E = -15.2687934636
+ Na 0.0417527630 0.6983148180 -0.5853232096
+ Cl -0.0311788414 -1.2118932623 0.8618920021
+ 2
+ i = 128, time = 12.800, E = -15.2686873141
+ Na 0.0419080149 0.7015210875 -0.5877139460
+ Cl -0.0313657407 -1.2139447376 0.8634862093
+ 2
+ i = 129, time = 12.900, E = -15.2685798097
+ Na 0.0420617746 0.7046977307 -0.5900821262
+ Cl -0.0315527614 -1.2159780982 0.8650639942
+ 2
+ i = 130, time = 13.000, E = -15.2684709215
+ Na 0.0422140567 0.7078450438 -0.5924279701
+ Cl -0.0317399141 -1.2179936497 0.8666254314
+ 2
+ i = 131, time = 13.100, E = -15.2683616999
+ Na 0.0423648758 0.7109633158 -0.5947516930
+ Cl -0.0319272090 -1.2199916891 0.8681705963
+ 2
+ i = 132, time = 13.200, E = -15.2681959486
+ Na 0.0425142453 0.7140528292 -0.5970535046
+ Cl -0.0321146557 -1.2219725038 0.8696995646
+ 2
+ i = 133, time = 13.300, E = -15.2680855105
+ Na 0.0426621712 0.7171138566 -0.5993336129
+ Cl -0.0323022592 -1.2239363700 0.8712124147
+ 2
+ i = 134, time = 13.400, E = -15.2679746326
+ Na 0.0428086668 0.7201466689 -0.6015922193
+ Cl -0.0324900287 -1.2258835571 0.8727092244
+ 2
+ i = 135, time = 13.500, E = -15.2678633555
+ Na 0.0429537453 0.7231515317 -0.6038295216
+ Cl -0.0326779730 -1.2278143262 0.8741900734
+ 2
+ i = 136, time = 13.600, E = -15.2677542876
+ Na 0.0430974194 0.7261287057 -0.6060457136
+ Cl -0.0328661009 -1.2297289290 0.8756550423
+ 2
+ i = 137, time = 13.700, E = -15.2676425878
+ Na 0.0432397013 0.7290784461 -0.6082409839
+ Cl -0.0330544203 -1.2316276089 0.8771042124
+ 2
+ i = 138, time = 13.800, E = -15.2675308005
+ Na 0.0433806033 0.7320010047 -0.6104155200
+ Cl -0.0332429394 -1.2335106006 0.8785376678
+ 2
+ i = 139, time = 13.900, E = -15.2674190102
+ Na 0.0435201375 0.7348966290 -0.6125695061
+ Cl -0.0334316661 -1.2353781308 0.8799554946
+ 2
+ i = 140, time = 14.000, E = -15.2673075315
+ Na 0.0436583159 0.7377655628 -0.6147031238
+ Cl -0.0336206081 -1.2372304180 0.8813577806
+ 2
+ i = 141, time = 14.100, E = -15.2671958428
+ Na 0.0437951501 0.7406080462 -0.6168165519
+ Cl -0.0338097730 -1.2390676722 0.8827446154
+ 2
+ i = 142, time = 14.200, E = -15.2670848660
+ Na 0.0439306518 0.7434243161 -0.6189099669
+ Cl -0.0339991681 -1.2408900960 0.8841160906
+ 2
+ i = 143, time = 14.300, E = -15.2669734593
+ Na 0.0440648323 0.7462146061 -0.6209835425
+ Cl -0.0341888005 -1.2426978838 0.8854723000
+ 2
+ i = 144, time = 14.400, E = -15.2668622414
+ Na 0.0441977027 0.7489791470 -0.6230374508
+ Cl -0.0343786772 -1.2444912225 0.8868133392
+ 2
+ i = 145, time = 14.500, E = -15.2667520810
+ Na 0.0443292742 0.7517181664 -0.6250718614
+ Cl -0.0345688049 -1.2462702916 0.8881393059
+ 2
+ i = 146, time = 14.600, E = -15.2666414349
+ Na 0.0444595577 0.7544318893 -0.6270869418
+ Cl -0.0347591904 -1.2480352628 0.8894502997
+ 2
+ i = 147, time = 14.700, E = -15.2665308303
+ Na 0.0445885639 0.7571205384 -0.6290828581
+ Cl -0.0349498402 -1.2497863010 0.8907464222
+ 2
+ i = 148, time = 14.800, E = -15.2664204546
+ Na 0.0447163034 0.7597843339 -0.6310597744
+ Cl -0.0351407608 -1.2515235641 0.8920277772
+ 2
+ i = 149, time = 14.900, E = -15.2663103347
+ Na 0.0448427869 0.7624234939 -0.6330178531
+ Cl -0.0353319583 -1.2532472031 0.8932944702
+ 2
+ i = 150, time = 15.000, E = -15.2662005333
+ Na 0.0449680247 0.7650382343 -0.6349572553
+ Cl -0.0355234390 -1.2549573624 0.8945466088
+ 2
+ i = 151, time = 15.100, E = -15.2660909142
+ Na 0.0450920272 0.7676287689 -0.6368781404
+ Cl -0.0357152089 -1.2566541799 0.8957843023
+ 2
+ i = 152, time = 15.200, E = -15.2659816723
+ Na 0.0452148045 0.7701953098 -0.6387806663
+ Cl -0.0359072739 -1.2583377874 0.8970076618
+ 2
+ i = 153, time = 15.300, E = -15.2658724912
+ Na 0.0453363669 0.7727380671 -0.6406649896
+ Cl -0.0360996399 -1.2600083102 0.8982168002
+ 2
+ i = 154, time = 15.400, E = -15.2657635587
+ Na 0.0454567243 0.7752572490 -0.6425312657
+ Cl -0.0362923126 -1.2616658682 0.8994118320
+ 2
+ i = 155, time = 15.500, E = -15.2656548165
+ Na 0.0455758866 0.7777530621 -0.6443796485
+ Cl -0.0364852977 -1.2633105751 0.9005928732
+ 2
+ i = 156, time = 15.600, E = -15.2655462520
+ Na 0.0456938638 0.7802257115 -0.6462102908
+ Cl -0.0366786008 -1.2649425395 0.9017600414
+ 2
+ i = 157, time = 15.700, E = -15.2654379448
+ Na 0.0458106655 0.7826754005 -0.6480233444
+ Cl -0.0368722274 -1.2665618642 0.9029134557
+ 2
+ i = 158, time = 15.800, E = -15.2653297852
+ Na 0.0459263015 0.7851023309 -0.6498189595
+ Cl -0.0370661828 -1.2681686473 0.9040532364
+ 2
+ i = 159, time = 15.900, E = -15.2652217799
+ Na 0.0460407813 0.7875067032 -0.6515972856
+ Cl -0.0372604726 -1.2697629816 0.9051795054
+ 2
+ i = 160, time = 16.000, E = -15.2651142229
+ Na 0.0461541145 0.7898887162 -0.6533584709
+ Cl -0.0374551019 -1.2713449555 0.9062923853
+ 2
+ i = 161, time = 16.100, E = -15.2650064272
+ Na 0.0462663106 0.7922485676 -0.6551026629
+ Cl -0.0376500761 -1.2729146524 0.9073920002
+ 2
+ i = 162, time = 16.200, E = -15.2648991273
+ Na 0.0463773789 0.7945864533 -0.6568300076
+ Cl -0.0378454004 -1.2744721516 0.9084784750
+ 2
+ i = 163, time = 16.300, E = -15.2647918487
+ Na 0.0464873288 0.7969025680 -0.6585406501
+ Cl -0.0380410798 -1.2760175281 0.9095519358
+ 2
+ i = 164, time = 16.400, E = -15.2646843789
+ Na 0.0465961694 0.7991971051 -0.6602347349
+ Cl -0.0382371195 -1.2775508528 0.9106125093
+ 2
+ i = 165, time = 16.500, E = -15.2645782633
+ Na 0.0467039102 0.8014702569 -0.6619124051
+ Cl -0.0384335244 -1.2790721933 0.9116603233
+ 2
+ i = 166, time = 16.600, E = -15.2644712764
+ Na 0.0468105602 0.8037222139 -0.6635738016
+ Cl -0.0386302998 -1.2805816129 0.9126955049
+ 2
+ i = 167, time = 16.700, E = -15.2643639974
+ Na 0.0469161287 0.8059531660 -0.6652190658
+ Cl -0.0388274506 -1.2820791718 0.9137181832
+ 2
+ i = 168, time = 16.800, E = -15.2642567792
+ Na 0.0470206247 0.8081633014 -0.6668483382
+ Cl -0.0390249816 -1.2835649271 0.9147284876
+ 2
+ i = 169, time = 16.900, E = -15.2641497051
+ Na 0.0471240569 0.8103528075 -0.6684617583
+ Cl -0.0392228977 -1.2850389329 0.9157265482
+ 2
+ i = 170, time = 17.000, E = -15.2640425316
+ Na 0.0472264344 0.8125218703 -0.6700594648
+ Cl -0.0394212037 -1.2865012403 0.9167124952
+ 2
+ i = 171, time = 17.100, E = -15.2639353905
+ Na 0.0473277659 0.8146706746 -0.6716415956
+ Cl -0.0396199045 -1.2879518979 0.9176864593
+ 2
+ i = 172, time = 17.200, E = -15.2638284477
+ Na 0.0474280600 0.8167994040 -0.6732082874
+ Cl -0.0398190045 -1.2893909515 0.9186485715
+ 2
+ i = 173, time = 17.300, E = -15.2637213544
+ Na 0.0475273256 0.8189082407 -0.6747596762
+ Cl -0.0400185086 -1.2908184446 0.9195989628
+ 2
+ i = 174, time = 17.400, E = -15.2636142800
+ Na 0.0476255710 0.8209973661 -0.6762958971
+ Cl -0.0402184212 -1.2922344187 0.9205377644
+ 2
+ i = 175, time = 17.500, E = -15.2634485640
+ Na 0.0477228052 0.8230669602 -0.6778170843
+ Cl -0.0404187473 -1.2936389133 0.9214651074
+ 2
+ i = 176, time = 17.600, E = -15.2633417873
+ Na 0.0478190365 0.8251172066 -0.6793233710
+ Cl -0.0406194919 -1.2950319702 0.9223811220
+ 2
+ i = 177, time = 17.700, E = -15.2632349466
+ Na 0.0479142733 0.8271482829 -0.6808148896
+ Cl -0.0408206596 -1.2964136252 0.9232859395
+ 2
+ i = 178, time = 17.800, E = -15.2631281314
+ Na 0.0480085240 0.8291603656 -0.6822917716
+ Cl -0.0410222548 -1.2977839126 0.9241796904
+ 2
+ i = 179, time = 17.900, E = -15.2629958365
+ Na 0.0481017970 0.8311536298 -0.6837541478
+ Cl -0.0412242821 -1.2991428651 0.9250625056
+ 2
+ i = 180, time = 18.000, E = -15.2628900535
+ Na 0.0481941012 0.8331282689 -0.6852021623
+ Cl -0.0414267464 -1.3004905270 0.9259345246
+ 2
+ i = 181, time = 18.100, E = -15.2627841754
+ Na 0.0482854449 0.8350844549 -0.6866359436
+ Cl -0.0416296520 -1.3018269281 0.9267958770
+ 2
+ i = 182, time = 18.200, E = -15.2626783115
+ Na 0.0483758361 0.8370223586 -0.6880556189
+ Cl -0.0418330034 -1.3031520974 0.9276466919
+ 2
+ i = 183, time = 18.300, E = -15.2625725769
+ Na 0.0484652830 0.8389421498 -0.6894613149
+ Cl -0.0420368049 -1.3044660629 0.9284870981
+ 2
+ i = 184, time = 18.400, E = -15.2624669555
+ Na 0.0485537934 0.8408439971 -0.6908531572
+ Cl -0.0422410607 -1.3057688520 0.9293172237
+ 2
+ i = 185, time = 18.500, E = -15.2623637365
+ Na 0.0486413754 0.8427280676 -0.6922312705
+ Cl -0.0424457752 -1.3070604916 0.9301371963
+ 2
+ i = 186, time = 18.600, E = -15.2622580651
+ Na 0.0487280362 0.8445945272 -0.6935957784
+ Cl -0.0426509521 -1.3083410074 0.9309471427
+ 2
+ i = 187, time = 18.700, E = -15.2621524796
+ Na 0.0488137837 0.8464435408 -0.6949468039
+ Cl -0.0428565958 -1.3096104254 0.9317471895
+ 2
+ i = 188, time = 18.800, E = -15.2620469841
+ Na 0.0488986255 0.8482752719 -0.6962844690
+ Cl -0.0430627104 -1.3108687711 0.9325374622
+ 2
+ i = 189, time = 18.900, E = -15.2619416101
+ Na 0.0489825694 0.8500898832 -0.6976088950
+ Cl -0.0432693001 -1.3121160699 0.9333180860
+ 2
+ i = 190, time = 19.000, E = -15.2618363839
+ Na 0.0490656230 0.8518875358 -0.6989202019
+ Cl -0.0434763689 -1.3133523469 0.9340891849
+ 2
+ i = 191, time = 19.100, E = -15.2617312949
+ Na 0.0491477940 0.8536683898 -0.7002185091
+ Cl -0.0436839210 -1.3145776274 0.9348508824
+ 2
+ i = 192, time = 19.200, E = -15.2616263878
+ Na 0.0492290896 0.8554326039 -0.7015039350
+ Cl -0.0438919604 -1.3157919366 0.9356033009
+ 2
+ i = 193, time = 19.300, E = -15.2615216690
+ Na 0.0493095175 0.8571803356 -0.7027765971
+ Cl -0.0441004911 -1.3169953001 0.9363465623
+ 2
+ i = 194, time = 19.400, E = -15.2614171480
+ Na 0.0493890850 0.8589117414 -0.7040366118
+ Cl -0.0443095171 -1.3181877433 0.9370807872
+ 2
+ i = 195, time = 19.500, E = -15.2613054293
+ Na 0.0494677994 0.8606269762 -0.7052840949
+ Cl -0.0445190423 -1.3193692924 0.9378060957
+ 2
+ i = 196, time = 19.600, E = -15.2611866579
+ Na 0.0495456681 0.8623261879 -0.7065191627
+ Cl -0.0447290708 -1.3205399695 0.9385226078
+ 2
+ i = 197, time = 19.700, E = -15.2610827562
+ Na 0.0496226985 0.8640095279 -0.7077419292
+ Cl -0.0449396070 -1.3216998010 0.9392304413
+ 2
+ i = 198, time = 19.800, E = -15.2609792184
+ Na 0.0496988977 0.8656771476 -0.7089525070
+ Cl -0.0451506550 -1.3228488140 0.9399297133
+ 2
+ i = 199, time = 19.900, E = -15.2608759312
+ Na 0.0497742726 0.8673291971 -0.7101510084
+ Cl -0.0453622183 -1.3239870362 0.9406205397
+ 2
+ i = 200, time = 20.000, E = -15.2607729741
+ Na 0.0498488305 0.8689658252 -0.7113375440
+ Cl -0.0455743010 -1.3251144958 0.9413030354
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2.inp b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl.inp
similarity index 71%
rename from cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2.inp
rename to cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl.inp
index 245a3a395de076fe45020ce936c619c86da1e159..aa2babb9c8992fe179f27e9e4d86e51ec97ad356 100644
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/H2O-2.inp
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl.inp
@@ -1,8 +1,8 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
- BASIS_SET_FILE_NAME ../../data/BASIS_SET
- POTENTIAL_FILE_NAME ../../data/POTENTIAL
+ BASIS_SET_FILE_NAME ../../../data/BASIS_SET
+ POTENTIAL_FILE_NAME ../../../data/POTENTIAL
&MGRID
CUTOFF 50
&END MGRID
@@ -23,29 +23,25 @@
ABC 6.0 6.0 6.0
&END CELL
&COORD
- O 0.000000 0.000000 -0.065587
- H 0.000000 -0.757136 0.520545
- H 0.000000 0.757136 0.520545
+ Na 0.000000 0.000000 -0.065587
+ Cl 0.000000 -0.757136 0.520545
&END COORD
- &KIND H
+ &KIND Na
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
- &KIND O
+ &KIND Cl
BASIS_SET DZVP-GTH-PADE
- POTENTIAL GTH-PADE-q6
+ POTENTIAL GTH-PADE-q7
&END KIND
&END SUBSYS
&PRINT
- &FORCES
- &EACH
- MD 1
- &END EACH
+ &FORCES ON
&END FORCES
&END PRINT
&END FORCE_EVAL
&GLOBAL
- PROJECT H2O-2
+ PROJECT_NAME NaCl
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl.out b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl.out
new file mode 100644
index 0000000000000000000000000000000000000000..1762ea1d449f9b4815f77bcb591943b5bc495760
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/n/NaCl.out
@@ -0,0 +1,12266 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2015-11-11 08:42:22.167
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 5888
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/NoMaD Personal/gi
+ tlab/parser-cp2k/cp2kparser/tests/cp2
+ k_2.6.2/forces/outputfile/n
+
+ CP2K| version string: CP2K version 2.6.2
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name NaCl.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../../../data/BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../../../data/POTENTIAL
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name NaCl
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type MD
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level LOW
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 8070396 8070396 8070396 8070396
+ MEMORY| MemFree 3443428 3443428 3443428 3443428
+ MEMORY| Buffers 559372 559372 559372 559372
+ MEMORY| Cached 2471412 2471412 2471412 2471412
+ MEMORY| Slab 331284 331284 331284 331284
+ MEMORY| SReclaimable 295684 295684 295684 295684
+ MEMORY| MemLikelyFree 6769896 6769896 6769896 6769896
+
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 50
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-04
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: DIRECT_P_MIXING
+ --------------------------------------------------------
+ No outer SCF
+
+ MD| Molecular Dynamics Protocol
+ MD| Ensemble Type NVT
+ MD| Number of Time Steps 200
+ MD| Time Step [fs] 0.10
+ MD| Temperature [K] 300.00
+ MD| Temperature tolerance [K] 0.00
+ MD| Print MD information every 1 step(s)
+ MD| File type Print frequency[steps] File names
+ MD| Coordinates 1 NaCl-pos-1.xyz
+ MD| Velocities 1 NaCl-vel-1.xyz
+ MD| Energies 1 NaCl-1.ener
+ MD| Dump 20 NaCl-1.restart
+
+ ROT| Rotational Analysis Info
+ ROT| Principal axes and moments of inertia in atomic units:
+ ROT| 1 2 3
+ ROT| EIGENVALUES 0.000000000E+00 0.832323074E+05 0.832323074E+05
+ ROT| X 0.000000000 0.000000000 1.000000000
+ ROT| Y -0.790742820 0.612148505 0.000000000
+ ROT| Z 0.612148505 0.790742820 0.000000000
+ ROT| Numer of Rotovibrational vectors: 5
+ ROT| Linear Molecule detected..
+
+ Calculation of degrees of freedom
+ Number of atoms: 2
+ Number of Intramolecular constraints: 0
+ Number of Intermolecular constraints: 0
+ Invariants(translation + rotations): 3
+ Degrees of freedom: 3
+
+
+ Restraints Information
+ Number of Intramolecular restraints: 0
+ Number of Intermolecular restraints: 0
+
+ THERMOSTAT| Thermostat Info for PARTICLES
+ THERMOSTAT| Type of thermostat Nose-Hoover-Chains
+ THERMOSTAT| Nose-Hoover-Chain length 3
+ THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 100.00
+ THERMOSTAT| Order of Yoshida integrator 3
+ THERMOSTAT| Number of multiple time steps 2
+ THERMOSTAT| Initial Potential Energy 0.000000
+ THERMOSTAT| Initial Kinetic Energy 0.000475
+ THERMOSTAT| End of Thermostat Info for PARTICLES
+
+ ************************** Velocities initialization **************************
+ Initial Temperature 300.00 K
+ COM velocity: 0.000000000000 0.000000000000 -0.000000000000
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: initial_guess
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 14.58139679 -13.4538970286 -1.35E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 6.57077844 -13.6695878959 -2.16E-01
+ 3 P_Mix/Diag. 0.40E+00 0.0 3.16008406 -13.7773296388 -1.08E-01
+ 4 P_Mix/Diag. 0.40E+00 0.0 2.45357060 -13.8411134710 -6.38E-02
+ 5 P_Mix/Diag. 0.40E+00 0.0 1.25065680 -13.8792385949 -3.81E-02
+ 6 P_Mix/Diag. 0.40E+00 0.0 0.91326537 -13.9020998776 -2.29E-02
+ 7 P_Mix/Diag. 0.40E+00 0.0 0.49828446 -13.9158250241 -1.37E-02
+ 8 P_Mix/Diag. 0.40E+00 0.0 0.35040230 -13.9240672806 -8.24E-03
+ 9 P_Mix/Diag. 0.40E+00 0.0 0.20187336 -13.9290165955 -4.95E-03
+ 10 P_Mix/Diag. 0.40E+00 0.0 0.13751445 -13.9319880353 -2.97E-03
+ 11 P_Mix/Diag. 0.40E+00 0.0 0.08201247 -13.9337716971 -1.78E-03
+ 12 DIIS/Diag. 0.13E-03 0.0 0.05796626 -13.9348422205 -1.07E-03
+ 13 DIIS/Diag. 0.25E-05 0.0 0.00032769 -13.9364485315 -1.61E-03
+ 14 DIIS/Diag. 0.36E-05 0.0 0.00020922 -13.9364485315 -1.74E-11
+ 15 DIIS/Diag. 0.28E-05 0.0 0.00007963 -13.9364485315 -6.41E-12
+
+ *** SCF run converged in 15 steps ***
+
+
+ Electronic density on regular grids: -7.9999701574 0.0000298426
+ Core density on regular grids: 7.9999557492 -0.0000442508
+ Total charge density on r-space grids: -0.0000144082
+ Total charge density g-space grids: -0.0000144082
+
+ Overlap energy of the core charge distribution: 0.24644913247492
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17630185964373
+ Hartree energy: 13.84904770968956
+ Exchange-correlation energy: -3.17591161705360
+
+ Total energy: -13.93644853147945
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.936448531490157
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00000002 1.58236053 -1.22549702
+ 2 2 Cl 0.00000025 -1.59622610 1.24074132
+ SUM OF ATOMIC FORCES 0.00000027 -0.01386557 0.01524430 0.02060686
+
+ MD_ENERGIES| Initialization proceeding
+
+
+ ******************************** GO CP2K GO! **********************************
+ INITIAL POTENTIAL ENERGY[hartree] = -0.139364485315E+02
+ INITIAL KINETIC ENERGY[hartree] = 0.142506690448E-02
+ INITIAL TEMPERATURE[K] = 300.000
+ INITIAL VOLUME[bohr^3] = 0.145764026995E+04
+ INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
+ INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
+ ******************************** GO CP2K GO! **********************************
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00240697 -13.9375332432 -1.39E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00327599 -13.9375334132 -1.70E-07
+ 3 DIIS/Diag. 0.27E-04 0.0 0.00126944 -13.9375335131 -1.00E-07
+ 4 DIIS/Diag. 0.25E-04 0.0 0.00035704 -13.9375336606 -1.47E-07
+ 5 DIIS/Diag. 0.67E-05 0.0 0.00037733 -13.9375336611 -4.82E-10
+ 6 DIIS/Diag. 0.14E-04 0.0 0.00026154 -13.9375336608 2.50E-10
+ 7 DIIS/Diag. 0.10E-06 0.0 0.00000046 -13.9375336611 -2.98E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9999702745 0.0000297255
+ Core density on regular grids: 7.9999553770 -0.0000446230
+ Total charge density on r-space grids: -0.0000148975
+ Total charge density g-space grids: -0.0000148975
+
+ Overlap energy of the core charge distribution: 0.24606927329544
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17620851526129
+ Hartree energy: 13.84850902610672
+ Exchange-correlation energy: -3.17598485952824
+
+ Total energy: -13.93753366109885
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.937533661098851
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00141892 1.58168303 -1.22427004
+ 2 2 Cl -0.00154613 -1.59558434 1.23951230
+ SUM OF ATOMIC FORCES -0.00012721 -0.01390132 0.01524226 0.02062981
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 1
+ TIME [fs] = 0.100000
+ CONSERVED QUANTITY [hartree] = -0.139345488603E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.55 0.55
+ ENERGY DRIFT PER ATOM [K] = -0.660026892033E-01 0.000000000000E+00
+ POTENTIAL ENERGY[hartree] = -0.139375336611E+02 -0.139375336611E+02
+ KINETIC ENERGY [hartree] = 0.250763213983E-02 0.250763213983E-02
+ TEMPERATURE [K] = 527.898 527.898
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00440274 -13.9413256690 -1.39E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00747903 -13.9413258807 -2.12E-07
+ 3 DIIS/Diag. 0.67E-04 0.0 0.00289965 -13.9413260085 -1.28E-07
+ 4 DIIS/Diag. 0.50E-04 0.0 0.00062318 -13.9413261994 -1.91E-07
+ 5 DIIS/Diag. 0.11E-04 0.0 0.00068338 -13.9413262005 -1.10E-09
+ 6 DIIS/Diag. 0.28E-04 0.0 0.00051533 -13.9413261997 8.18E-10
+ 7 DIIS/Diag. 0.86E-07 0.0 0.00000061 -13.9413262006 -9.16E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9999708638 0.0000291362
+ Core density on regular grids: 7.9999553666 -0.0000446334
+ Total charge density on r-space grids: -0.0000154972
+ Total charge density g-space grids: -0.0000154972
+
+ Overlap energy of the core charge distribution: 0.24474482018207
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17582753137412
+ Hartree energy: 13.84666226598207
+ Exchange-correlation energy: -3.17622520189841
+
+ Total energy: -13.94132620059421
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.941326200594226
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00282880 1.57846609 -1.22107994
+ 2 2 Cl -0.00308294 -1.59245571 1.23635590
+ SUM OF ATOMIC FORCES -0.00025414 -0.01398962 0.01527596 0.02071543
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 2
+ TIME [fs] = 0.200000
+ CONSERVED QUANTITY [hartree] = -0.139345503662E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.18 0.37
+ ENERGY DRIFT PER ATOM [K] = -0.303754228525E+00 -0.151877114262E+00
+ POTENTIAL ENERGY[hartree] = -0.139413262006E+02 -0.139394299308E+02
+ KINETIC ENERGY [hartree] = 0.629384992911E-02 0.440074103447E-02
+ TEMPERATURE [K] = 1324.959 926.428
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00222185 -13.9478005011 -1.39E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00363248 -13.9478005534 -5.23E-08
+ 3 DIIS/Diag. 0.33E-04 0.0 0.00140118 -13.9478005849 -3.16E-08
+ 4 DIIS/Diag. 0.25E-04 0.0 0.00024423 -13.9478006321 -4.72E-08
+ 5 DIIS/Diag. 0.46E-05 0.0 0.00027251 -13.9478006324 -2.73E-10
+ 6 DIIS/Diag. 0.14E-04 0.0 0.00023918 -13.9478006322 1.93E-10
+ 7 DIIS/Diag. 0.48E-07 0.0 0.00000020 -13.9478006324 -2.08E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9999719318 0.0000280682
+ Core density on regular grids: 7.9999552546 -0.0000447454
+ Total charge density on r-space grids: -0.0000166771
+ Total charge density g-space grids: -0.0000166771
+
+ Overlap energy of the core charge distribution: 0.24249246960404
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17516291123604
+ Hartree energy: 13.84351378107842
+ Exchange-correlation energy: -3.17663417808670
+
+ Total energy: -13.94780063240227
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.947800632402279
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00422080 1.57273307 -1.21594899
+ 2 2 Cl -0.00460196 -1.58686092 1.23129361
+ SUM OF ATOMIC FORCES -0.00038115 -0.01412785 0.01534462 0.02086142
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 3
+ TIME [fs] = 0.300000
+ CONSERVED QUANTITY [hartree] = -0.139345529263E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.18 0.31
+ ENERGY DRIFT PER ATOM [K] = -0.707976361691E+00 -0.337243530072E+00
+ POTENTIAL ENERGY[hartree] = -0.139478006324E+02 -0.139422201647E+02
+ KINETIC ENERGY [hartree] = 0.127552210520E-01 0.718556770697E-02
+ TEMPERATURE [K] = 2685.184 1512.680
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00181672 -13.9569145567 -1.40E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00278719 -13.9569145896 -3.29E-08
+ 3 DIIS/Diag. 0.27E-04 0.0 0.00106179 -13.9569146096 -1.99E-08
+ 4 DIIS/Diag. 0.20E-04 0.0 0.00012159 -13.9569146394 -2.98E-08
+ 5 DIIS/Diag. 0.87E-05 0.0 0.00014274 -13.9569146395 -1.47E-10
+ 6 DIIS/Diag. 0.11E-04 0.0 0.00017202 -13.9569146395 8.98E-11
+ 7 DIIS/Diag. 0.44E-07 0.0 0.00000023 -13.9569146396 -1.17E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9999734918 0.0000265082
+ Core density on regular grids: 7.9999559670 -0.0000440330
+ Total charge density on r-space grids: -0.0000175248
+ Total charge density g-space grids: -0.0000175248
+
+ Overlap energy of the core charge distribution: 0.23934007610964
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17419818801110
+ Hartree energy: 13.83909184874972
+ Exchange-correlation energy: -3.17720913620956
+
+ Total energy: -13.95691463957316
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.956914639573156
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00558634 1.56452393 -1.20891221
+ 2 2 Cl -0.00609470 -1.57883594 1.22435849
+ SUM OF ATOMIC FORCES -0.00050836 -0.01431201 0.01544628 0.02106370
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 4
+ TIME [fs] = 0.400000
+ CONSERVED QUANTITY [hartree] = -0.139345564969E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.19 0.28
+ ENERGY DRIFT PER ATOM [K] = -0.127172023211E+01 -0.570862705582E+00
+ POTENTIAL ENERGY[hartree] = -0.139569146396E+02 -0.139458937834E+02
+ KINETIC ENERGY [hartree] = 0.218462867430E-01 0.108507474660E-01
+ TEMPERATURE [K] = 4599.002 2284.261
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00171350 -13.9686095583 -1.40E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00236763 -13.9686095841 -2.58E-08
+ 3 DIIS/Diag. 0.23E-04 0.0 0.00089451 -13.9686095997 -1.57E-08
+ 4 DIIS/Diag. 0.18E-04 0.0 0.00003814 -13.9686096232 -2.34E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999755495 0.0000244505
+ Core density on regular grids: 7.9999557521 -0.0000442479
+ Total charge density on r-space grids: -0.0000197974
+ Total charge density g-space grids: -0.0000197974
+
+ Overlap energy of the core charge distribution: 0.23532605328598
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17292052952560
+ Hartree energy: 13.83342941859912
+ Exchange-correlation energy: -3.17795000833454
+
+ Total energy: -13.96860962315791
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.968609623214114
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00691718 1.55389714 -1.20001873
+ 2 2 Cl -0.00755303 -1.56843350 1.21559707
+ SUM OF ATOMIC FORCES -0.00063585 -0.01453635 0.01557835 0.02131654
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 5
+ TIME [fs] = 0.500000
+ CONSERVED QUANTITY [hartree] = -0.139345609947E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.25
+ ENERGY DRIFT PER ATOM [K] = -0.198186350895E+01 -0.853062866254E+00
+ POTENTIAL ENERGY[hartree] = -0.139686096232E+02 -0.139504369514E+02
+ KINETIC ENERGY [hartree] = 0.335049569081E-01 0.153815893544E-01
+ TEMPERATURE [K] = 7053.344 3238.077
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00145494 -13.9828114456 -1.40E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00208772 -13.9828114680 -2.24E-08
+ 3 DIIS/Diag. 0.19E-04 0.0 0.00084646 -13.9828114816 -1.35E-08
+ 4 DIIS/Diag. 0.15E-04 0.0 0.00005561 -13.9828115018 -2.02E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999781012 0.0000218988
+ Core density on regular grids: 7.9999554392 -0.0000445608
+ Total charge density on r-space grids: -0.0000226620
+ Total charge density g-space grids: -0.0000226620
+
+ Overlap energy of the core charge distribution: 0.23049855856719
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17127434649652
+ Hartree energy: 13.82659404920715
+ Exchange-correlation energy: -3.17884283978684
+
+ Total energy: -13.98281150175005
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.982811501628946
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00820563 1.54091901 -1.18932346
+ 2 2 Cl -0.00896924 -1.55571257 1.20506061
+ SUM OF ATOMIC FORCES -0.00076361 -0.01479356 0.01573714 0.02161227
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 6
+ TIME [fs] = 0.600000
+ CONSERVED QUANTITY [hartree] = -0.139345663813E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.23
+ ENERGY DRIFT PER ATOM [K] = -0.283233565898E+01 -0.118294166504E+01
+ POTENTIAL ENERGY[hartree] = -0.139828115016E+02 -0.139558327098E+02
+ KINETIC ENERGY [hartree] = 0.476529214547E-01 0.207601447044E-01
+ TEMPERATURE [K] = 10031.723 4370.352
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00152115 -13.9994314354 -1.40E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00195578 -13.9994314589 -2.35E-08
+ 3 DIIS/Diag. 0.19E-04 0.0 0.00077011 -13.9994314730 -1.41E-08
+ 4 DIIS/Diag. 0.16E-04 0.0 0.00014335 -13.9994314940 -2.10E-08
+ 5 DIIS/Diag. 0.41E-04 0.0 0.00012883 -13.9994314935 5.70E-10
+ 6 DIIS/Diag. 0.95E-05 0.0 0.00007214 -13.9994314941 -6.20E-10
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9999811329 0.0000188671
+ Core density on regular grids: 7.9999553029 -0.0000446971
+ Total charge density on r-space grids: -0.0000258300
+ Total charge density g-space grids: -0.0000258300
+
+ Overlap energy of the core charge distribution: 0.22491449281502
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.16924284972945
+ Hartree energy: 13.81863381226877
+ Exchange-correlation energy: -3.17988703265655
+
+ Total energy: -13.99943149407738
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.999431494122600
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00944458 1.52566873 -1.17689107
+ 2 2 Cl -0.01033635 -1.54074351 1.19280886
+ SUM OF ATOMIC FORCES -0.00089176 -0.01507479 0.01591779 0.02194129
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 7
+ TIME [fs] = 0.700000
+ CONSERVED QUANTITY [hartree] = -0.139345726000E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.22
+ ENERGY DRIFT PER ATOM [K] = -0.381420016974E+01 -0.155883573714E+01
+ POTENTIAL ENERGY[hartree] = -0.139994314941E+02 -0.139620611075E+02
+ KINETIC ENERGY [hartree] = 0.641961186139E-01 0.269652838344E-01
+ TEMPERATURE [K] = 13514.338 5676.635
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00289013 -14.0183671533 -1.40E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00214652 -14.0183671814 -2.81E-08
+ 3 DIIS/Diag. 0.28E-04 0.0 0.00070965 -14.0183671989 -1.75E-08
+ 4 DIIS/Diag. 0.20E-04 0.0 0.00012617 -14.0183672251 -2.62E-08
+ 5 DIIS/Diag. 0.39E-04 0.0 0.00010984 -14.0183672246 4.57E-10
+ 6 DIIS/Diag. 0.12E-04 0.0 0.00010312 -14.0183672252 -5.28E-10
+ 7 DIIS/Diag. 0.61E-07 0.0 0.00000041 -14.0183672253 -7.56E-11
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9999846089 0.0000153911
+ Core density on regular grids: 7.9999554395 -0.0000445605
+ Total charge density on r-space grids: -0.0000291694
+ Total charge density g-space grids: -0.0000291694
+
+ Overlap energy of the core charge distribution: 0.21863834135242
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.16676123673383
+ Hartree energy: 13.80963835078657
+ Exchange-correlation energy: -3.18106953789117
+
+ Total energy: -14.01836722525242
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.018367225252439
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01062738 1.50825058 -1.16280582
+ 2 2 Cl -0.01164782 -1.52362013 1.17892032
+ SUM OF ATOMIC FORCES -0.00102043 -0.01536955 0.01611449 0.02229218
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 8
+ TIME [fs] = 0.800000
+ CONSERVED QUANTITY [hartree] = -0.139345795873E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.19 0.21
+ ENERGY DRIFT PER ATOM [K] = -0.491740327596E+01 -0.197865667949E+01
+ POTENTIAL ENERGY[hartree] = -0.140183672253E+02 -0.139690993722E+02
+ KINETIC ENERGY [hartree] = 0.830253903728E-01 0.339727971517E-01
+ TEMPERATURE [K] = 17478.209 7151.832
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00147476 -14.0395038313 -1.40E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00165506 -14.0395038528 -2.15E-08
+ 3 DIIS/Diag. 0.17E-04 0.0 0.00066367 -14.0395038658 -1.30E-08
+ 4 DIIS/Diag. 0.15E-04 0.0 0.00013113 -14.0395038852 -1.94E-08
+ 5 DIIS/Diag. 0.69E-04 0.0 0.00013869 -14.0395038837 1.50E-09
+ 6 DIIS/Diag. 0.10E-04 0.0 0.00002551 -14.0395038852 -1.54E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9999884689 0.0000115311
+ Core density on regular grids: 7.9999550187 -0.0000449813
+ Total charge density on r-space grids: -0.0000334502
+ Total charge density g-space grids: -0.0000334502
+
+ Overlap energy of the core charge distribution: 0.21174088361683
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.16380538135870
+ Hartree energy: 13.79967308141761
+ Exchange-correlation energy: -3.18238761536845
+
+ Total energy: -14.03950388520938
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.039503885245885
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01174831 1.48876506 -1.14714860
+ 2 2 Cl -0.01289764 -1.50443049 1.16346866
+ SUM OF ATOMIC FORCES -0.00114933 -0.01566543 0.01632006 0.02265107
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 9
+ TIME [fs] = 0.900000
+ CONSERVED QUANTITY [hartree] = -0.139345872551E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.18 0.21
+ ENERGY DRIFT PER ATOM [K] = -0.612804904513E+01 -0.243970027567E+01
+ POTENTIAL ENERGY[hartree] = -0.140395038852E+02 -0.139769220959E+02
+ KINETIC ENERGY [hartree] = 0.104017180149E+00 0.417555063736E-01
+ TEMPERATURE [K] = 21897.326 8790.220
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00210545 -14.0627153414 -1.41E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00170652 -14.0627153652 -2.39E-08
+ 3 DIIS/Diag. 0.21E-04 0.0 0.00062877 -14.0627153799 -1.46E-08
+ 4 DIIS/Diag. 0.17E-04 0.0 0.00013965 -14.0627154018 -2.19E-08
+ 5 DIIS/Diag. 0.74E-04 0.0 0.00015004 -14.0627154001 1.70E-09
+ 6 DIIS/Diag. 0.11E-04 0.0 0.00002863 -14.0627154018 -1.75E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9999926293 0.0000073707
+ Core density on regular grids: 7.9999549465 -0.0000450535
+ Total charge density on r-space grids: -0.0000376828
+ Total charge density g-space grids: -0.0000376828
+
+ Overlap energy of the core charge distribution: 0.20429782401586
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.16030302742264
+ Hartree energy: 13.78884279112664
+ Exchange-correlation energy: -3.18382342815081
+
+ Total energy: -14.06271540181974
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.062715401861780
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01280223 1.46732445 -1.13000946
+ 2 2 Cl -0.01408116 -1.48327287 1.14653585
+ SUM OF ATOMIC FORCES -0.00127893 -0.01594842 0.01652639 0.02300238
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 10
+ TIME [fs] = 1.000000
+ CONSERVED QUANTITY [hartree] = -0.139345954755E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.20 0.21
+ ENERGY DRIFT PER ATOM [K] = -0.742594306897E+01 -0.293832455500E+01
+ POTENTIAL ENERGY[hartree] = -0.140627154019E+02 -0.139855014265E+02
+ KINETIC ENERGY [hartree] = 0.127034217174E+00 0.502833774537E-01
+ TEMPERATURE [K] = 26742.790 10585.477
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00170850 -14.0878658376 -1.41E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00158156 -14.0878658601 -2.25E-08
+ 3 DIIS/Diag. 0.18E-04 0.0 0.00062336 -14.0878658738 -1.37E-08
+ 4 DIIS/Diag. 0.16E-04 0.0 0.00015749 -14.0878658943 -2.05E-08
+ 5 DIIS/Diag. 0.76E-04 0.0 0.00015485 -14.0878658926 1.67E-09
+ 6 DIIS/Diag. 0.20E-04 0.0 0.00005552 -14.0878658942 -1.62E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9999969634 0.0000030366
+ Core density on regular grids: 7.9999549415 -0.0000450585
+ Total charge density on r-space grids: -0.0000420219
+ Total charge density g-space grids: -0.0000420219
+
+ Overlap energy of the core charge distribution: 0.19638837208174
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.15618581440808
+ Hartree energy: 13.77725772331418
+ Exchange-correlation energy: -3.18536218780474
+
+ Total energy: -14.08786589423480
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.087865894357082
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01378486 1.44404711 -1.11148300
+ 2 2 Cl -0.01519406 -1.46024949 1.12820653
+ SUM OF ATOMIC FORCES -0.00140921 -0.01620238 0.01672353 0.02332765
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 11
+ TIME [fs] = 1.100000
+ CONSERVED QUANTITY [hartree] = -0.139346042092E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.18 0.21
+ ENERGY DRIFT PER ATOM [K] = -0.880488618805E+01 -0.347164833983E+01
+ POTENTIAL ENERGY[hartree] = -0.140878658944E+02 -0.139948072872E+02
+ KINETIC ENERGY [hartree] = 0.151926336433E+00 0.595236464518E-01
+ TEMPERATURE [K] = 31982.990 12530.706
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00164621 -14.1148153031 -1.41E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00160548 -14.1148153317 -2.85E-08
+ 3 DIIS/Diag. 0.17E-04 0.0 0.00068036 -14.1148153492 -1.75E-08
+ 4 DIIS/Diag. 0.16E-04 0.0 0.00014354 -14.1148153755 -2.64E-08
+ 5 DIIS/Diag. 0.71E-04 0.0 0.00015100 -14.1148153741 1.42E-09
+ 6 DIIS/Diag. 0.15E-04 0.0 0.00004330 -14.1148153755 -1.43E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000013334 -0.0000013334
+ Core density on regular grids: 7.9999545409 -0.0000454591
+ Total charge density on r-space grids: -0.0000467925
+ Total charge density g-space grids: -0.0000467925
+
+ Overlap energy of the core charge distribution: 0.18809381222748
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.15138961364373
+ Hartree energy: 13.76502323207947
+ Exchange-correlation energy: -3.18698641725469
+
+ Total energy: -14.11481537553807
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.114815375607380
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01469270 1.41905180 -1.09166694
+ 2 2 Cl -0.01623234 -1.43546123 1.10856758
+ SUM OF ATOMIC FORCES -0.00153964 -0.01640944 0.01690064 0.02360660
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 12
+ TIME [fs] = 1.200000
+ CONSERVED QUANTITY [hartree] = -0.139346178916E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.16 0.20
+ ENERGY DRIFT PER ATOM [K] = -0.109651743070E+02 -0.409610883709E+01
+ POTENTIAL ENERGY[hartree] = -0.141148153756E+02 -0.140048079612E+02
+ KINETIC ENERGY [hartree] = 0.178531308219E+00 0.694409515991E-01
+ TEMPERATURE [K] = 37583.774 14618.461
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00150268 -14.1433977091 -1.41E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00154450 -14.1433977930 -8.39E-08
+ 3 DIIS/Diag. 0.16E-04 0.0 0.00066421 -14.1433978442 -5.11E-08
+ 4 DIIS/Diag. 0.14E-04 0.0 0.00012351 -14.1433979216 -7.74E-08
+ 5 DIIS/Diag. 0.33E-04 0.0 0.00015427 -14.1433979211 4.85E-10
+ 6 DIIS/Diag. 0.10E-04 0.0 0.00007426 -14.1433979217 -5.53E-10
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000055730 -0.0000055730
+ Core density on regular grids: 7.9999539327 -0.0000460673
+ Total charge density on r-space grids: -0.0000516403
+ Total charge density g-space grids: -0.0000516403
+
+ Overlap energy of the core charge distribution: 0.17949610026226
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.14586335161740
+ Hartree energy: 13.75225751193717
+ Exchange-correlation energy: -3.18867926924098
+
+ Total energy: -14.14339792165822
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.143397921717055
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01552296 1.39246572 -1.07064554
+ 2 2 Cl -0.01719337 -1.40901596 1.08769125
+ SUM OF ATOMIC FORCES -0.00167041 -0.01655024 0.01704570 0.02381715
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 13
+ TIME [fs] = 1.300000
+ CONSERVED QUANTITY [hartree] = -0.139346223186E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.20
+ ENERGY DRIFT PER ATOM [K] = -0.116641388244E+02 -0.467826498996E+01
+ POTENTIAL ENERGY[hartree] = -0.141433979217E+02 -0.140154687274E+02
+ KINETIC ENERGY [hartree] = 0.206675676348E+00 0.799974688875E-01
+ TEMPERATURE [K] = 43508.626 16840.782
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00190812 -14.1734700612 -1.42E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00164547 -14.1734702370 -1.76E-07
+ 3 DIIS/Diag. 0.12E-04 0.0 0.00081314 -14.1734703429 -1.06E-07
+ 4 DIIS/Diag. 0.15E-04 0.0 0.00009724 -14.1734705022 -1.59E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000095142 -0.0000095142
+ Core density on regular grids: 7.9999534000 -0.0000466000
+ Total charge density on r-space grids: -0.0000561142
+ Total charge density g-space grids: -0.0000561142
+
+ Overlap energy of the core charge distribution: 0.17067652025678
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.13949788320700
+ Hartree energy: 13.73910489423529
+ Exchange-correlation energy: -3.19041418367408
+
+ Total energy: -14.17347050220908
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.173470500996919
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01627360 1.36442921 -1.04855314
+ 2 2 Cl -0.01807495 -1.38103197 1.06569770
+ SUM OF ATOMIC FORCES -0.00180135 -0.01660276 0.01714456 0.02393391
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 14
+ TIME [fs] = 1.400000
+ CONSERVED QUANTITY [hartree] = -0.139346318586E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.16 0.20
+ ENERGY DRIFT PER ATOM [K] = -0.131703848578E+02 -0.528484498052E+01
+ POTENTIAL ENERGY[hartree] = -0.141734705010E+02 -0.140267545684E+02
+ KINETIC ENERGY [hartree] = 0.236175990967E+00 0.911530776075E-01
+ TEMPERATURE [K] = 49718.927 19189.221
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00226352 -14.2048659574 -1.42E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00153741 -14.2048660422 -8.47E-08
+ 3 DIIS/Diag. 0.68E-05 0.0 0.00079042 -14.2048660931 -5.10E-08
+ 4 DIIS/Diag. 0.77E-05 0.0 0.00008624 -14.2048661697 -7.66E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000130245 -0.0000130245
+ Core density on regular grids: 7.9999530588 -0.0000469412
+ Total charge density on r-space grids: -0.0000599657
+ Total charge density g-space grids: -0.0000599657
+
+ Overlap energy of the core charge distribution: 0.16171441687491
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.13221814110926
+ Hartree energy: 13.72570035944258
+ Exchange-correlation energy: -3.19216347094159
+
+ Total energy: -14.20486616974889
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.204866169783308
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01694389 1.33504237 -1.02546189
+ 2 2 Cl -0.01887621 -1.35158798 1.04264473
+ SUM OF ATOMIC FORCES -0.00193232 -0.01654561 0.01718283 0.02393200
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 15
+ TIME [fs] = 1.500000
+ CONSERVED QUANTITY [hartree] = -0.139346415401E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.19
+ ENERGY DRIFT PER ATOM [K] = -0.146989713234E+02 -0.591245340338E+01
+ POTENTIAL ENERGY[hartree] = -0.142048661698E+02 -0.140386286752E+02
+ KINETIC ENERGY [hartree] = 0.266839615904E+00 0.102865513494E+00
+ TEMPERATURE [K] = 56174.124 21654.881
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00338693 -14.2374194779 -1.42E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00245062 -14.2374195170 -3.91E-08
+ 3 DIIS/Diag. 0.15E-04 0.0 0.00130171 -14.2374195401 -2.31E-08
+ 4 DIIS/Diag. 0.21E-04 0.0 0.00008509 -14.2374195739 -3.38E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000159725 -0.0000159725
+ Core density on regular grids: 7.9999529052 -0.0000470948
+ Total charge density on r-space grids: -0.0000630673
+ Total charge density g-space grids: -0.0000630673
+
+ Overlap energy of the core charge distribution: 0.15268606554913
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.12393497159186
+ Hartree energy: 13.71219309113229
+ Exchange-correlation energy: -3.19389808592174
+
+ Total energy: -14.23741957388252
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.237419573257416
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01753233 1.30445567 -1.00148834
+ 2 2 Cl -0.01959563 -1.32081079 1.01863449
+ SUM OF ATOMIC FORCES -0.00206330 -0.01635512 0.01714614 0.02378524
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 16
+ TIME [fs] = 1.600000
+ CONSERVED QUANTITY [hartree] = -0.139346512830E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.19
+ ENERGY DRIFT PER ATOM [K] = -0.162372442309E+02 -0.655775283010E+01
+ POTENTIAL ENERGY[hartree] = -0.142374195733E+02 -0.140510531063E+02
+ KINETIC ENERGY [hartree] = 0.298465798830E+00 0.115090531327E+00
+ TEMPERATURE [K] = 62831.955 24228.448
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00310879 -14.2709632219 -1.43E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00194011 -14.2709632420 -2.01E-08
+ 3 DIIS/Diag. 0.52E-05 0.0 0.00110651 -14.2709632542 -1.21E-08
+ 4 DIIS/Diag. 0.67E-05 0.0 0.00002419 -14.2709632725 -1.83E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000183325 -0.0000183325
+ Core density on regular grids: 7.9999522740 -0.0000477260
+ Total charge density on r-space grids: -0.0000660586
+ Total charge density g-space grids: -0.0000660586
+
+ Overlap energy of the core charge distribution: 0.14366365346143
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.11459192979359
+ Hartree energy: 13.69870280576233
+ Exchange-correlation energy: -3.19558604528021
+
+ Total energy: -14.27096327249692
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.270963272513015
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01803952 1.27275947 -0.97670102
+ 2 2 Cl -0.02023367 -1.28876925 0.99372086
+ SUM OF ATOMIC FORCES -0.00219415 -0.01600977 0.01701984 0.02346917
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 17
+ TIME [fs] = 1.700000
+ CONSERVED QUANTITY [hartree] = -0.139346610520E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.19
+ ENERGY DRIFT PER ATOM [K] = -0.177796465896E+02 -0.721786422771E+01
+ POTENTIAL ENERGY[hartree] = -0.142709632725E+02 -0.140639889984E+02
+ KINETIC ENERGY [hartree] = 0.330846764571E+00 0.127782074459E+00
+ TEMPERATURE [K] = 69648.680 26900.226
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00503193 -14.3053289086 -1.43E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00303741 -14.3053289379 -2.94E-08
+ 3 DIIS/Diag. 0.11E-04 0.0 0.00171310 -14.3053289548 -1.69E-08
+ 4 DIIS/Diag. 0.16E-04 0.0 0.00005355 -14.3053289794 -2.46E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000200696 -0.0000200696
+ Core density on regular grids: 7.9999518756 -0.0000481244
+ Total charge density on r-space grids: -0.0000681940
+ Total charge density g-space grids: -0.0000681940
+
+ Overlap energy of the core charge distribution: 0.13471443257617
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.10408951219637
+ Hartree energy: 13.68539561497795
+ Exchange-correlation energy: -3.19719292292969
+
+ Total energy: -14.30532897941325
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.305328979490648
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01846552 1.24009611 -0.95121388
+ 2 2 Cl -0.02079007 -1.25558425 0.96800371
+ SUM OF ATOMIC FORCES -0.00232454 -0.01548814 0.01678984 0.02296050
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 18
+ TIME [fs] = 1.800000
+ CONSERVED QUANTITY [hartree] = -0.139346709326E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.18
+ ENERGY DRIFT PER ATOM [K] = -0.193396759017E+02 -0.789129820960E+01
+ POTENTIAL ENERGY[hartree] = -0.143053289795E+02 -0.140773967752E+02
+ KINETIC ENERGY [hartree] = 0.363768927835E+00 0.140892455203E+00
+ TEMPERATURE [K] = 76579.337 29660.177
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00492559 -14.3403484191 -1.43E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00299245 -14.3403484354 -1.63E-08
+ 3 DIIS/Diag. 0.48E-05 0.0 0.00175311 -14.3403484453 -9.88E-09
+ 4 DIIS/Diag. 0.30E-05 0.0 0.00006220 -14.3403484602 -1.49E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000212571 -0.0000212571
+ Core density on regular grids: 7.9999517269 -0.0000482731
+ Total charge density on r-space grids: -0.0000695302
+ Total charge density g-space grids: -0.0000695302
+
+ Overlap energy of the core charge distribution: 0.12590000898250
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.09234646728695
+ Hartree energy: 13.67241477848007
+ Exchange-correlation energy: -3.19867409869773
+
+ Total energy: -14.34034846018227
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.340348460189769
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01881114 1.20656498 -0.92510153
+ 2 2 Cl -0.02126655 -1.22133822 0.94154617
+ SUM OF ATOMIC FORCES -0.00245541 -0.01477324 0.01644464 0.02224195
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 19
+ TIME [fs] = 1.900000
+ CONSERVED QUANTITY [hartree] = -0.139346806786E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.18
+ ENERGY DRIFT PER ATOM [K] = -0.208784369017E+02 -0.857483182498E+01
+ POTENTIAL ENERGY[hartree] = -0.143403484602E+02 -0.140912363375E+02
+ KINETIC ENERGY [hartree] = 0.397014447020E+00 0.154372560035E+00
+ TEMPERATURE [K] = 83578.065 32497.961
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00584299 -14.3758546982 -1.44E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00343510 -14.3758547154 -1.72E-08
+ 3 DIIS/Diag. 0.43E-05 0.0 0.00201872 -14.3758547256 -1.02E-08
+ 4 DIIS/Diag. 0.44E-05 0.0 0.00000538 -14.3758547410 -1.53E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000219453 -0.0000219453
+ Core density on regular grids: 7.9999517423 -0.0000482577
+ Total charge density on r-space grids: -0.0000702030
+ Total charge density g-space grids: -0.0000702030
+
+ Overlap energy of the core charge distribution: 0.11727581130121
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.07931219412733
+ Hartree energy: 13.65989033086113
+ Exchange-correlation energy: -3.19999746102075
+
+ Total energy: -14.37585474096514
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.375854740958641
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01907772 1.17227358 -0.89844655
+ 2 2 Cl -0.02166368 -1.18612614 0.91442117
+ SUM OF ATOMIC FORCES -0.00258595 -0.01385256 0.01597462 0.02130185
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 20
+ TIME [fs] = 2.000000
+ CONSERVED QUANTITY [hartree] = -0.139346902153E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.18
+ ENERGY DRIFT PER ATOM [K] = -0.223841671173E+02 -0.926529858959E+01
+ POTENTIAL ENERGY[hartree] = -0.143758547410E+02 -0.141054672577E+02
+ KINETIC ENERGY [hartree] = 0.430362277782E+00 0.168172045922E+00
+ TEMPERATURE [K] = 90598.331 35402.979
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01301211 -14.4117152222 -1.44E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00796530 -14.4117160100 -7.88E-07
+ 3 DIIS/Diag. 0.68E-05 0.0 0.00488559 -14.4117164871 -4.77E-07
+ 4 DIIS/Diag. 0.62E-05 0.0 0.00002106 -14.4117172094 -7.22E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000223478 -0.0000223478
+ Core density on regular grids: 7.9999519403 -0.0000480597
+ Total charge density on r-space grids: -0.0000704074
+ Total charge density g-space grids: -0.0000704074
+
+ Overlap energy of the core charge distribution: 0.10889071675201
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.06499536135063
+ Hartree energy: 13.64783301079846
+ Exchange-correlation energy: -3.20110068207136
+
+ Total energy: -14.41171720940433
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.411717209458137
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01926768 1.13723239 -0.87130405
+ 2 2 Cl -0.02198447 -1.14994918 0.88667706
+ SUM OF ATOMIC FORCES -0.00271679 -0.01271679 0.01537301 0.02013522
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 21
+ TIME [fs] = 2.100000
+ CONSERVED QUANTITY [hartree] = -0.139347346453E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.18
+ ENERGY DRIFT PER ATOM [K] = -0.293990889036E+02 -0.102240505093E+02
+ POTENTIAL ENERGY[hartree] = -0.144117172095E+02 -0.141200505887E+02
+ KINETIC ENERGY [hartree] = 0.463588780212E+00 0.182239509460E+00
+ TEMPERATURE [K] = 97593.056 38364.411
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.02705802 -14.4477118403 -1.44E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01648604 -14.4477151528 -3.31E-06
+ 3 DIIS/Diag. 0.23E-04 0.0 0.01007565 -14.4477171568 -2.00E-06
+ 4 DIIS/Diag. 0.15E-04 0.0 0.00021656 -14.4477201896 -3.03E-06
+ 5 DIIS/Diag. 0.58E-05 0.0 0.00007102 -14.4477201903 -7.51E-10
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000224170 -0.0000224170
+ Core density on regular grids: 7.9999522675 -0.0000477325
+ Total charge density on r-space grids: -0.0000701495
+ Total charge density g-space grids: -0.0000701495
+
+ Overlap energy of the core charge distribution: 0.10078685410656
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.04920830606420
+ Hartree energy: 13.63661587293384
+ Exchange-correlation energy: -3.20199560720460
+
+ Total energy: -14.44772019033407
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.447720190289060
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01938123 1.10176303 -0.84377173
+ 2 2 Cl -0.02222858 -1.11312817 0.85840420
+ SUM OF ATOMIC FORCES -0.00284735 -0.01136514 0.01463247 0.01874522
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 22
+ TIME [fs] = 2.200000
+ CONSERVED QUANTITY [hartree] = -0.139347595420E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.18
+ ENERGY DRIFT PER ATOM [K] = -0.333299716835E+02 -0.112743196536E+02
+ POTENTIAL ENERGY[hartree] = -0.144477201903E+02 -0.141349446615E+02
+ KINETIC ENERGY [hartree] = 0.496471664686E+00 0.196522789243E+00
+ TEMPERATURE [K] = 104515.443 41371.276
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01944966 -14.4837084888 -1.45E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01185822 -14.4837102828 -1.79E-06
+ 3 DIIS/Diag. 0.18E-04 0.0 0.00723223 -14.4837113681 -1.09E-06
+ 4 DIIS/Diag. 0.13E-04 0.0 0.00017904 -14.4837130105 -1.64E-06
+ 5 DIIS/Diag. 0.68E-05 0.0 0.00007178 -14.4837130109 -4.27E-10
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000224535 -0.0000224535
+ Core density on regular grids: 7.9999523312 -0.0000476688
+ Total charge density on r-space grids: -0.0000701223
+ Total charge density g-space grids: -0.0000701223
+
+ Overlap energy of the core charge distribution: 0.09299949552276
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.03200448506485
+ Hartree energy: 13.62622844020733
+ Exchange-correlation energy: -3.20260981550331
+
+ Total energy: -14.48371301094244
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.483713010859374
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01942477 1.06580570 -0.81594622
+ 2 2 Cl -0.02240393 -1.07560748 0.82969946
+ SUM OF ATOMIC FORCES -0.00297916 -0.00980178 0.01375324 0.01714940
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 23
+ TIME [fs] = 2.300000
+ CONSERVED QUANTITY [hartree] = -0.139347700848E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.18
+ ENERGY DRIFT PER ATOM [K] = -0.349945432732E+02 -0.123056337240E+02
+ POTENTIAL ENERGY[hartree] = -0.144837130109E+02 -0.141501085028E+02
+ KINETIC ENERGY [hartree] = 0.528791729407E+00 0.210969264902E+00
+ TEMPERATURE [K] = 111319.348 44412.497
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00963042 -14.5195555145 -1.45E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00498557 -14.5195557724 -2.58E-07
+ 3 DIIS/Diag. 0.15E-04 0.0 0.00297694 -14.5195559275 -1.55E-07
+ 4 DIIS/Diag. 0.83E-05 0.0 0.00007846 -14.5195561614 -2.34E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000224380 -0.0000224380
+ Core density on regular grids: 7.9999523403 -0.0000476597
+ Total charge density on r-space grids: -0.0000700977
+ Total charge density g-space grids: -0.0000700977
+
+ Overlap energy of the core charge distribution: 0.08555715694292
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.01342348408449
+ Hartree energy: 13.61673314672927
+ Exchange-correlation energy: -3.20293433294205
+
+ Total energy: -14.51955616141944
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.519556161423660
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01939592 1.02948941 -0.78787736
+ 2 2 Cl -0.02250681 -1.03753232 0.80061489
+ SUM OF ATOMIC FORCES -0.00311089 -0.00804291 0.01273753 0.01538216
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 24
+ TIME [fs] = 2.400000
+ CONSERVED QUANTITY [hartree] = -0.139347784749E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.363192393174E+02 -0.133062006237E+02
+ POTENTIAL ENERGY[hartree] = -0.145195561614E+02 -0.141655021552E+02
+ KINETIC ENERGY [hartree] = 0.560332552610E+00 0.225526068557E+00
+ TEMPERATURE [K] = 117959.210 47476.943
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00923720 -14.5551063048 -1.46E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00555846 -14.5551063291 -2.43E-08
+ 3 DIIS/Diag. 0.22E-05 0.0 0.00338577 -14.5551063437 -1.46E-08
+ 4 DIIS/Diag. 0.17E-05 0.0 0.00001754 -14.5551063656 -2.19E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000224509 -0.0000224509
+ Core density on regular grids: 7.9999521997 -0.0000478003
+ Total charge density on r-space grids: -0.0000702512
+ Total charge density g-space grids: -0.0000702512
+
+ Overlap energy of the core charge distribution: 0.07848179218434
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.99346257450082
+ Hartree energy: 13.60823086715213
+ Exchange-correlation energy: -3.20294598318915
+
+ Total energy: -14.55510636558592
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.555106365591273
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01929995 0.99291964 -0.75964315
+ 2 2 Cl -0.02254331 -0.99902779 0.77123401
+ SUM OF ATOMIC FORCES -0.00324336 -0.00610815 0.01159086 0.01349730
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 25
+ TIME [fs] = 2.500000
+ CONSERVED QUANTITY [hartree] = -0.139347864539E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.375790166849E+02 -0.142771132662E+02
+ POTENTIAL ENERGY[hartree] = -0.145551063656E+02 -0.141810863237E+02
+ KINETIC ENERGY [hartree] = 0.590884118065E+00 0.240140390537E+00
+ TEMPERATURE [K] = 124390.816 50553.498
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01037971 -14.5901471984 -1.46E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00621641 -14.5901480249 -8.27E-07
+ 3 DIIS/Diag. 0.26E-04 0.0 0.00361893 -14.5901485248 -5.00E-07
+ 4 DIIS/Diag. 0.20E-04 0.0 0.00005986 -14.5901492853 -7.61E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000223922 -0.0000223922
+ Core density on regular grids: 7.9999519837 -0.0000480163
+ Total charge density on r-space grids: -0.0000704085
+ Total charge density g-space grids: -0.0000704085
+
+ Overlap energy of the core charge distribution: 0.07178909634630
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.97238687822523
+ Hartree energy: 13.60087240358375
+ Exchange-correlation energy: -3.20286204725951
+
+ Total energy: -14.59014928533829
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.590149285660180
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01914284 0.95627698 -0.73134430
+ 2 2 Cl -0.02251962 -0.96029691 0.74166030
+ SUM OF ATOMIC FORCES -0.00337678 -0.00401993 0.01031601 0.01157508
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 26
+ TIME [fs] = 2.600000
+ CONSERVED QUANTITY [hartree] = -0.139347159755E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.264513732219E+02 -0.147453540337E+02
+ POTENTIAL ENERGY[hartree] = -0.145901492857E+02 -0.141968195145E+02
+ KINETIC ENERGY [hartree] = 0.620246009271E+00 0.254759837411E+00
+ TEMPERATURE [K] = 130571.977 53631.132
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01921533 -14.6247041868 -1.46E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01147317 -14.6247074512 -3.26E-06
+ 3 DIIS/Diag. 0.42E-04 0.0 0.00701515 -14.6247094287 -1.98E-06
+ 4 DIIS/Diag. 0.49E-04 0.0 0.00020701 -14.6247124364 -3.01E-06
+ 5 DIIS/Diag. 0.17E-04 0.0 0.00003606 -14.6247124381 -1.78E-09
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000222687 -0.0000222687
+ Core density on regular grids: 7.9999521819 -0.0000478181
+ Total charge density on r-space grids: -0.0000700867
+ Total charge density g-space grids: -0.0000700867
+
+ Overlap energy of the core charge distribution: 0.06548889068628
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.94988329717316
+ Hartree energy: 13.59448117587315
+ Exchange-correlation energy: -3.20223018564584
+
+ Total energy: -14.62471243814731
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.624712438225504
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01892458 0.91952544 -0.70302135
+ 2 2 Cl -0.02243599 -0.92134371 0.71194816
+ SUM OF ATOMIC FORCES -0.00351140 -0.00181828 0.00892682 0.00976341
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 27
+ TIME [fs] = 2.700000
+ CONSERVED QUANTITY [hartree] = -0.139347229918E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.275591532443E+02 -0.152199391897E+02
+ POTENTIAL ENERGY[hartree] = -0.146247124382E+02 -0.142126674006E+02
+ KINETIC ENERGY [hartree] = 0.648227772259E+00 0.269332723887E+00
+ TEMPERATURE [K] = 136462.598 56698.964
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01355847 -14.6585949345 -1.47E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00793661 -14.6585965260 -1.59E-06
+ 3 DIIS/Diag. 0.32E-04 0.0 0.00484031 -14.6585974885 -9.62E-07
+ 4 DIIS/Diag. 0.26E-04 0.0 0.00018674 -14.6585989512 -1.46E-06
+ 5 DIIS/Diag. 0.71E-04 0.0 0.00027004 -14.6585989475 3.63E-09
+ 6 DIIS/Diag. 0.98E-05 0.0 0.00003944 -14.6585989518 -4.24E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000220185 -0.0000220185
+ Core density on regular grids: 7.9999515951 -0.0000484049
+ Total charge density on r-space grids: -0.0000704234
+ Total charge density g-space grids: -0.0000704234
+
+ Overlap energy of the core charge distribution: 0.05958561126958
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.92623983639498
+ Hartree energy: 13.58918251467948
+ Exchange-correlation energy: -3.20127129787170
+
+ Total energy: -14.65859895176173
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.658598951841851
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01864897 0.88283139 -0.67476741
+ 2 2 Cl -0.02229573 -0.88237238 0.68219927
+ SUM OF ATOMIC FORCES -0.00364676 0.00045901 0.00743186 0.00829108
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 28
+ TIME [fs] = 2.800000
+ CONSERVED QUANTITY [hartree] = -0.139347306433E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.287672359667E+02 -0.157037712174E+02
+ POTENTIAL ENERGY[hartree] = -0.146585989518E+02 -0.142285935274E+02
+ KINETIC ENERGY [hartree] = 0.674650766796E+00 0.283808368277E+00
+ TEMPERATURE [K] = 142025.072 59746.325
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00444181 -14.6916974569 -1.47E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00299345 -14.6916976740 -2.17E-07
+ 3 DIIS/Diag. 0.15E-04 0.0 0.00190903 -14.6916978045 -1.30E-07
+ 4 DIIS/Diag. 0.16E-04 0.0 0.00003204 -14.6916980019 -1.97E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000215732 -0.0000215732
+ Core density on regular grids: 7.9999508289 -0.0000491711
+ Total charge density on r-space grids: -0.0000707443
+ Total charge density g-space grids: -0.0000707443
+
+ Overlap energy of the core charge distribution: 0.05407882067472
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.90160954510298
+ Hartree energy: 13.58496782567801
+ Exchange-correlation energy: -3.20001857709981
+
+ Total energy: -14.69169800187817
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.691698001953643
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01832537 0.84633047 -0.64667835
+ 2 2 Cl -0.02210891 -0.84356164 0.65252327
+ SUM OF ATOMIC FORCES -0.00378354 0.00276884 0.00584492 0.00749298
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 29
+ TIME [fs] = 2.900000
+ CONSERVED QUANTITY [hartree] = -0.139347364176E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.296789228393E+02 -0.161856729975E+02
+ POTENTIAL ENERGY[hartree] = -0.146916980020E+02 -0.142445626472E+02
+ KINETIC ENERGY [hartree] = 0.699352723725E+00 0.298137483982E+00
+ TEMPERATURE [K] = 147225.240 62762.839
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.02712298 -14.7238443729 -1.47E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01615174 -14.7238494710 -5.10E-06
+ 3 DIIS/Diag. 0.21E-04 0.0 0.00964137 -14.7238525376 -3.07E-06
+ 4 DIIS/Diag. 0.12E-04 0.0 0.00003433 -14.7238571517 -4.61E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000207907 -0.0000207907
+ Core density on regular grids: 7.9999507842 -0.0000492158
+ Total charge density on r-space grids: -0.0000700065
+ Total charge density g-space grids: -0.0000700065
+
+ Overlap energy of the core charge distribution: 0.04896376239547
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.87584605185361
+ Hartree energy: 13.58219001105050
+ Exchange-correlation energy: -3.19852136071826
+
+ Total energy: -14.72385715165273
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.723857151361639
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01795452 0.81028272 -0.61884228
+ 2 2 Cl -0.02187299 -0.80522978 0.62302462
+ SUM OF ATOMIC FORCES -0.00391847 0.00505295 0.00418234 0.00764059
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 30
+ TIME [fs] = 3.000000
+ CONSERVED QUANTITY [hartree] = -0.139346824416E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.211567966742E+02 -0.163513771200E+02
+ POTENTIAL ENERGY[hartree] = -0.147238571514E+02 -0.142605391307E+02
+ KINETIC ENERGY [hartree] = 0.722191015949E+00 0.312272601714E+00
+ TEMPERATURE [K] = 152033.076 65738.514
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.04862655 -14.7550565901 -1.48E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.02940940 -14.7550779028 -2.13E-05
+ 3 DIIS/Diag. 0.44E-04 0.0 0.01783503 -14.7550907272 -1.28E-05
+ 4 DIIS/Diag. 0.28E-04 0.0 0.00011692 -14.7551100300 -1.93E-05
+ 5 DIIS/Diag. 0.40E-04 0.0 0.00024481 -14.7551100275 2.51E-09
+ 6 DIIS/Diag. 0.21E-04 0.0 0.00015646 -14.7551100314 -3.96E-09
+ 7 DIIS/Diag. 0.81E-06 0.0 0.00000265 -14.7551100324 -9.05E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000198682 -0.0000198682
+ Core density on regular grids: 7.9999504506 -0.0000495494
+ Total charge density on r-space grids: -0.0000694175
+ Total charge density g-space grids: -0.0000694175
+
+ Overlap energy of the core charge distribution: 0.04423192689539
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.84958863498386
+ Hartree energy: 13.58012510276076
+ Exchange-correlation energy: -3.19672008075759
+
+ Total energy: -14.75511003235164
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.755110032352110
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01754493 0.77447846 -0.59132867
+ 2 2 Cl -0.02160211 -0.76719220 0.59378330
+ SUM OF ATOMIC FORCES -0.00405717 0.00728626 0.00245463 0.00869341
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 31
+ TIME [fs] = 3.100000
+ CONSERVED QUANTITY [hartree] = -0.139346871381E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.20 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.218983173588E+02 -0.165303106761E+02
+ POTENTIAL ENERGY[hartree] = -0.147551100324E+02 -0.142764930307E+02
+ KINETIC ENERGY [hartree] = 0.743039851414E+00 0.326168319447E+00
+ TEMPERATURE [K] = 156422.098 68663.791
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.03549209 -14.7852944017 -1.48E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.02146172 -14.7853055526 -1.12E-05
+ 3 DIIS/Diag. 0.35E-04 0.0 0.01284313 -14.7853122508 -6.70E-06
+ 4 DIIS/Diag. 0.22E-04 0.0 0.00007913 -14.7853223195 -1.01E-05
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000187082 -0.0000187082
+ Core density on regular grids: 7.9999510200 -0.0000489800
+ Total charge density on r-space grids: -0.0000676882
+ Total charge density g-space grids: -0.0000676882
+
+ Overlap energy of the core charge distribution: 0.03987166235007
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.82278605079772
+ Hartree energy: 13.57904221399890
+ Exchange-correlation energy: -3.19468663036932
+
+ Total energy: -14.78532231945670
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.785322317970888
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01709903 0.73916039 -0.56420662
+ 2 2 Cl -0.02129651 -0.72975414 0.56488923
+ SUM OF ATOMIC FORCES -0.00419748 0.00940625 0.00068260 0.01032290
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 32
+ TIME [fs] = 3.200000
+ CONSERVED QUANTITY [hartree] = -0.139346912998E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.225553963590E+02 -0.167185946037E+02
+ POTENTIAL ENERGY[hartree] = -0.147853223180E+02 -0.142923939460E+02
+ KINETIC ENERGY [hartree] = 0.761791270527E+00 0.339781536668E+00
+ TEMPERATURE [K] = 160369.580 71529.597
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01164926 -14.8144096595 -1.48E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00704033 -14.8144102741 -6.15E-07
+ 3 DIIS/Diag. 0.38E-05 0.0 0.00425662 -14.8144106447 -3.71E-07
+ 4 DIIS/Diag. 0.36E-05 0.0 0.00006062 -14.8144112036 -5.59E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000172057 -0.0000172057
+ Core density on regular grids: 7.9999512064 -0.0000487936
+ Total charge density on r-space grids: -0.0000659993
+ Total charge density g-space grids: -0.0000659993
+
+ Overlap energy of the core charge distribution: 0.03586873000263
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.79516944937572
+ Hartree energy: 13.57935692379160
+ Exchange-correlation energy: -3.19247069055302
+
+ Total energy: -14.81441120361712
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.814411203373213
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01662168 0.70455736 -0.53758794
+ 2 2 Cl -0.02095735 -0.69320845 0.53647638
+ SUM OF ATOMIC FORCES -0.00433567 0.01134891 -0.00111156 0.01219965
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 33
+ TIME [fs] = 3.300000
+ CONSERVED QUANTITY [hartree] = -0.139346710546E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.193589254190E+02 -0.167986046284E+02
+ POTENTIAL ENERGY[hartree] = -0.148144112034E+02 -0.143082126507E+02
+ KINETIC ENERGY [hartree] = 0.778362589505E+00 0.353071871602E+00
+ TEMPERATURE [K] = 163858.115 74327.431
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.03749013 -14.8423406114 -1.48E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.02267256 -14.8423549705 -1.44E-05
+ 3 DIIS/Diag. 0.34E-04 0.0 0.01374843 -14.8423636139 -8.64E-06
+ 4 DIIS/Diag. 0.26E-04 0.0 0.00019480 -14.8423766288 -1.30E-05
+ 5 DIIS/Diag. 0.51E-04 0.0 0.00027428 -14.8423766240 4.86E-09
+ 6 DIIS/Diag. 0.17E-04 0.0 0.00012653 -14.8423766298 -5.80E-09
+ 7 DIIS/Diag. 0.23E-06 0.0 0.00000074 -14.8423766305 -7.28E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000157177 -0.0000157177
+ Core density on regular grids: 7.9999516094 -0.0000483906
+ Total charge density on r-space grids: -0.0000641083
+ Total charge density g-space grids: -0.0000641083
+
+ Overlap energy of the core charge distribution: 0.03220684126504
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.76761317566208
+ Hartree energy: 13.58018973524142
+ Exchange-correlation energy: -3.19005076642519
+
+ Total energy: -14.84237663049071
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.842376630490781
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01611966 0.67056845 -0.51151512
+ 2 2 Cl -0.02059740 -0.65746759 0.50860028
+ SUM OF ATOMIC FORCES -0.00447774 0.01310086 -0.00291484 0.01414846
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 34
+ TIME [fs] = 3.400000
+ CONSERVED QUANTITY [hartree] = -0.139346736874E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.20 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.197746214405E+02 -0.168861345347E+02
+ POTENTIAL ENERGY[hartree] = -0.148423766305E+02 -0.143239233560E+02
+ KINETIC ENERGY [hartree] = 0.792692544933E+00 0.366001891406E+00
+ TEMPERATURE [K] = 166874.806 77049.412
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.03077874 -14.8691376740 -1.49E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01906008 -14.8691458408 -8.17E-06
+ 3 DIIS/Diag. 0.31E-04 0.0 0.01151560 -14.8691507467 -4.91E-06
+ 4 DIIS/Diag. 0.21E-04 0.0 0.00013792 -14.8691581232 -7.38E-06
+ 5 DIIS/Diag. 0.38E-04 0.0 0.00021054 -14.8691581210 2.22E-09
+ 6 DIIS/Diag. 0.13E-04 0.0 0.00010113 -14.8691581237 -2.74E-09
+ 7 DIIS/Diag. 0.54E-06 0.0 0.00000067 -14.8691581241 -3.96E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000141751 -0.0000141751
+ Core density on regular grids: 7.9999517857 -0.0000482143
+ Total charge density on r-space grids: -0.0000623894
+ Total charge density g-space grids: -0.0000623894
+
+ Overlap energy of the core charge distribution: 0.02886818774198
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.73989881532824
+ Hartree energy: 13.58188980014506
+ Exchange-correlation energy: -3.18747931107245
+
+ Total energy: -14.86915812409124
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.869158124091403
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01559635 0.63736308 -0.48605737
+ 2 2 Cl -0.02021770 -0.62276023 0.48135433
+ SUM OF ATOMIC FORCES -0.00462134 0.01460285 -0.00470304 0.01602244
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 35
+ TIME [fs] = 3.500000
+ CONSERVED QUANTITY [hartree] = -0.139346756851E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.22 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.200900345403E+02 -0.169776745348E+02
+ POTENTIAL ENERGY[hartree] = -0.148691581241E+02 -0.143395014923E+02
+ KINETIC ENERGY [hartree] = 0.804740680139E+00 0.378537285370E+00
+ TEMPERATURE [K] = 169411.137 79688.319
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00931103 -14.8947290720 -1.49E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00562070 -14.8947301022 -1.03E-06
+ 3 DIIS/Diag. 0.12E-04 0.0 0.00340369 -14.8947307220 -6.20E-07
+ 4 DIIS/Diag. 0.77E-05 0.0 0.00004846 -14.8947316551 -9.33E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000125094 -0.0000125094
+ Core density on regular grids: 7.9999515652 -0.0000484348
+ Total charge density on r-space grids: -0.0000609442
+ Total charge density g-space grids: -0.0000609442
+
+ Overlap energy of the core charge distribution: 0.02583390708648
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.71214700599116
+ Hartree energy: 13.58440530203926
+ Exchange-correlation energy: -3.18478225397174
+
+ Total energy: -14.89473165508891
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.894731654727918
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01505666 0.60502623 -0.46127645
+ 2 2 Cl -0.01982249 -0.58921007 0.45482406
+ SUM OF ATOMIC FORCES -0.00476583 0.01581617 -0.00645240 0.01773408
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 36
+ TIME [fs] = 3.600000
+ CONSERVED QUANTITY [hartree] = -0.139346768921E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.16 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.202805948074E+02 -0.170694223202E+02
+ POTENTIAL ENERGY[hartree] = -0.148947316547E+02 -0.143549245523E+02
+ KINETIC ENERGY [hartree] = 0.814490425347E+00 0.390647094814E+00
+ TEMPERATURE [K] = 171463.618 82237.633
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00843434 -14.9191193636 -1.49E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00508360 -14.9191201162 -7.53E-07
+ 3 DIIS/Diag. 0.79E-05 0.0 0.00308331 -14.9191205697 -4.54E-07
+ 4 DIIS/Diag. 0.79E-05 0.0 0.00005487 -14.9191212532 -6.84E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000107992 -0.0000107992
+ Core density on regular grids: 7.9999518265 -0.0000481735
+ Total charge density on r-space grids: -0.0000589727
+ Total charge density g-space grids: -0.0000589727
+
+ Overlap energy of the core charge distribution: 0.02308450903425
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.68456975041882
+ Hartree energy: 13.58748619065036
+ Exchange-correlation energy: -3.18192608711627
+
+ Total energy: -14.91912125324691
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.919121252989985
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01450529 0.57358992 -0.43717037
+ 2 2 Cl -0.01941770 -0.55687458 0.42902568
+ SUM OF ATOMIC FORCES -0.00491240 0.01671534 -0.00814469 0.01923201
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 37
+ TIME [fs] = 3.700000
+ CONSERVED QUANTITY [hartree] = -0.139347149757E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.262935181534E+02 -0.173187222076E+02
+ POTENTIAL ENERGY[hartree] = -0.149191212530E+02 -0.143701731118E+02
+ KINETIC ENERGY [hartree] = 0.821946393365E+00 0.402303832612E+00
+ TEMPERATURE [K] = 173033.222 84691.567
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01718926 -14.9422409226 -1.49E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01035674 -14.9422444442 -3.52E-06
+ 3 DIIS/Diag. 0.22E-04 0.0 0.00626299 -14.9422465606 -2.12E-06
+ 4 DIIS/Diag. 0.97E-05 0.0 0.00006177 -14.9422497437 -3.18E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000089927 -0.0000089927
+ Core density on regular grids: 7.9999515019 -0.0000484981
+ Total charge density on r-space grids: -0.0000574908
+ Total charge density g-space grids: -0.0000574908
+
+ Overlap energy of the core charge distribution: 0.02060025503846
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.65710454619286
+ Hartree energy: 13.59142825309709
+ Exchange-correlation energy: -3.17904718179876
+
+ Total energy: -14.94224974370442
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.942249742931754
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01394555 0.54316127 -0.41387716
+ 2 2 Cl -0.01900366 -0.52589246 0.40412623
+ SUM OF ATOMIC FORCES -0.00505810 0.01726881 -0.00975092 0.02046647
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 38
+ TIME [fs] = 3.800000
+ CONSERVED QUANTITY [hartree] = -0.139347154127E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.263625174798E+02 -0.175567168200E+02
+ POTENTIAL ENERGY[hartree] = -0.149422497429E+02 -0.143852277600E+02
+ KINETIC ENERGY [hartree] = 0.827135057964E+00 0.413483601701E+00
+ TEMPERATURE [K] = 174125.521 87045.092
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01168351 -14.9641580828 -1.50E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00703488 -14.9641598864 -1.80E-06
+ 3 DIIS/Diag. 0.19E-04 0.0 0.00425015 -14.9641609703 -1.08E-06
+ 4 DIIS/Diag. 0.69E-05 0.0 0.00003734 -14.9641626002 -1.63E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000070964 -0.0000070964
+ Core density on regular grids: 7.9999511545 -0.0000488455
+ Total charge density on r-space grids: -0.0000559419
+ Total charge density g-space grids: -0.0000559419
+
+ Overlap energy of the core charge distribution: 0.01836147736421
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.62989647206663
+ Hartree energy: 13.59602120919449
+ Exchange-correlation energy: -3.17610614262546
+
+ Total energy: -14.96416260023419
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.964162599883304
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01338233 0.51379198 -0.39140211
+ 2 2 Cl -0.01858668 -0.49632589 0.38014813
+ SUM OF ATOMIC FORCES -0.00520435 0.01746609 -0.01125398 0.02141965
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 39
+ TIME [fs] = 3.900000
+ CONSERVED QUANTITY [hartree] = -0.139347154314E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.263654700554E+02 -0.177825822876E+02
+ POTENTIAL ENERGY[hartree] = -0.149641625999E+02 -0.144000722431E+02
+ KINETIC ENERGY [hartree] = 0.830104355439E+00 0.424166185130E+00
+ TEMPERATURE [K] = 174750.607 89293.952
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00381906 -14.9848761941 -1.50E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00239018 -14.9848764283 -2.34E-07
+ 3 DIIS/Diag. 0.98E-05 0.0 0.00147435 -14.9848765675 -1.39E-07
+ 4 DIIS/Diag. 0.83E-05 0.0 0.00004828 -14.9848767754 -2.08E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000050679 -0.0000050679
+ Core density on regular grids: 7.9999509901 -0.0000490099
+ Total charge density on r-space grids: -0.0000540778
+ Total charge density g-space grids: -0.0000540778
+
+ Overlap energy of the core charge distribution: 0.01634885430590
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.60307915760394
+ Hartree energy: 13.60115265237955
+ Exchange-correlation energy: -3.17312182348021
+
+ Total energy: -14.98487677542489
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.984876774951681
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01281597 0.48548322 -0.36974879
+ 2 2 Cl -0.01816674 -0.46818178 0.35711684
+ SUM OF ATOMIC FORCES -0.00535077 0.01730145 -0.01263194 0.02208024
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 40
+ TIME [fs] = 4.000000
+ CONSERVED QUANTITY [hartree] = -0.139347161943E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.264859129104E+02 -0.180001655531E+02
+ POTENTIAL ENERGY[hartree] = -0.149848767750E+02 -0.144146923564E+02
+ KINETIC ENERGY [hartree] = 0.830919816974E+00 0.434335025926E+00
+ TEMPERATURE [K] = 174922.275 91434.660
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00148993 -15.0044130088 -1.50E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00079746 -15.0044130324 -2.36E-08
+ 3 DIIS/Diag. 0.46E-05 0.0 0.00044162 -15.0044130463 -1.39E-08
+ 4 DIIS/Diag. 0.42E-05 0.0 0.00005885 -15.0044130669 -2.06E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000029608 -0.0000029608
+ Core density on regular grids: 7.9999507208 -0.0000492792
+ Total charge density on r-space grids: -0.0000522401
+ Total charge density g-space grids: -0.0000522401
+
+ Overlap energy of the core charge distribution: 0.01454363575155
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.57669538404456
+ Hartree energy: 13.60679300036275
+ Exchange-correlation energy: -3.17010947079076
+
+ Total energy: -15.00441306686596
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.004413066573777
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01225543 0.45828844 -0.34895277
+ 2 2 Cl -0.01775231 -0.44150901 0.33508219
+ SUM OF ATOMIC FORCES -0.00549688 0.01677944 -0.01387057 0.02245346
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 41
+ TIME [fs] = 4.100000
+ CONSERVED QUANTITY [hartree] = -0.139347154456E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.263677081762E+02 -0.182042519586E+02
+ POTENTIAL ENERGY[hartree] = -0.150044130666E+02 -0.144290757883E+02
+ KINETIC ENERGY [hartree] = 0.829663609304E+00 0.443977186496E+00
+ TEMPERATURE [K] = 174657.823 93464.493
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00863011 -15.0228102208 -1.50E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00520473 -15.0228131263 -2.91E-06
+ 3 DIIS/Diag. 0.26E-04 0.0 0.00312790 -15.0228148651 -1.74E-06
+ 4 DIIS/Diag. 0.23E-04 0.0 0.00009015 -15.0228174703 -2.61E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000007613 -0.0000007613
+ Core density on regular grids: 7.9999514716 -0.0000485284
+ Total charge density on r-space grids: -0.0000492897
+ Total charge density g-space grids: -0.0000492897
+
+ Overlap energy of the core charge distribution: 0.01292781850206
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.55049695603807
+ Hartree energy: 13.61307379167508
+ Exchange-correlation energy: -3.16698042026286
+
+ Total energy: -15.02281747028172
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.022817468117697
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01170172 0.43221315 -0.32903076
+ 2 2 Cl -0.01733992 -0.41630862 0.31409636
+ SUM OF ATOMIC FORCES -0.00563819 0.01590453 -0.01493440 0.02253396
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 42
+ TIME [fs] = 4.200000
+ CONSERVED QUANTITY [hartree] = -0.139347292051E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.285401647167E+02 -0.184503451195E+02
+ POTENTIAL ENERGY[hartree] = -0.150228174681E+02 -0.144432124950E+02
+ KINETIC ENERGY [hartree] = 0.826433318528E+00 0.453083284878E+00
+ TEMPERATURE [K] = 173977.793 95381.477
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01706535 -15.0400676986 -1.50E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01030564 -15.0400788975 -1.12E-05
+ 3 DIIS/Diag. 0.36E-04 0.0 0.00619688 -15.0400856060 -6.71E-06
+ 4 DIIS/Diag. 0.34E-04 0.0 0.00008565 -15.0400956640 -1.01E-05
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999983060 0.0000016940
+ Core density on regular grids: 7.9999507827 -0.0000492173
+ Total charge density on r-space grids: -0.0000475233
+ Total charge density g-space grids: -0.0000475233
+
+ Overlap energy of the core charge distribution: 0.01148427985264
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.52512875463069
+ Hartree energy: 13.61957256489877
+ Exchange-correlation energy: -3.16394564710558
+
+ Total energy: -15.04009566395754
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.040095660316901
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01115610 0.40728777 -0.30998426
+ 2 2 Cl -0.01693880 -0.39257326 0.29413827
+ SUM OF ATOMIC FORCES -0.00578271 0.01471451 -0.01584599 0.02238419
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 43
+ TIME [fs] = 4.300000
+ CONSERVED QUANTITY [hartree] = -0.139347277885E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.283164931101E+02 -0.186797904216E+02
+ POTENTIAL ENERGY[hartree] = -0.150400956603E+02 -0.144570934988E+02
+ KINETIC ENERGY [hartree] = 0.821339401844E+00 0.461647380621E+00
+ TEMPERATURE [K] = 172905.440 97184.359
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01207714 -15.0562883440 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00724780 -15.0562940851 -5.74E-06
+ 3 DIIS/Diag. 0.46E-04 0.0 0.00434539 -15.0562975148 -3.43E-06
+ 4 DIIS/Diag. 0.19E-04 0.0 0.00035097 -15.0563026441 -5.13E-06
+ 5 DIIS/Diag. 0.14E-03 0.0 0.00034050 -15.0563026352 8.90E-09
+ 6 DIIS/Diag. 0.14E-04 0.0 0.00002826 -15.0563026442 -8.98E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9999957727 0.0000042273
+ Core density on regular grids: 7.9999514142 -0.0000485858
+ Total charge density on r-space grids: -0.0000443585
+ Total charge density g-space grids: -0.0000443585
+
+ Overlap energy of the core charge distribution: 0.01019687220509
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.50043640254253
+ Hartree energy: 13.62633171812075
+ Exchange-correlation energy: -3.16093202083690
+
+ Total energy: -15.05630264420260
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.056302644290479
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01062156 0.38350957 -0.29181323
+ 2 2 Cl -0.01654829 -0.37027953 0.27523572
+ SUM OF ATOMIC FORCES -0.00592673 0.01323004 -0.01657752 0.02202213
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 44
+ TIME [fs] = 4.400000
+ CONSERVED QUANTITY [hartree] = -0.139347263958E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.22 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.280966080270E+02 -0.188938090035E+02
+ POTENTIAL ENERGY[hartree] = -0.150563026443E+02 -0.144707118885E+02
+ KINETIC ENERGY [hartree] = 0.814503098990E+00 0.469666828766E+00
+ TEMPERATURE [K] = 171466.286 98872.585
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00660216 -15.0715230543 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00402100 -15.0715249439 -1.89E-06
+ 3 DIIS/Diag. 0.23E-04 0.0 0.00242712 -15.0715260776 -1.13E-06
+ 4 DIIS/Diag. 0.14E-04 0.0 0.00000049 -15.0715277834 -1.71E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999932551 0.0000067449
+ Core density on regular grids: 7.9999513317 -0.0000486683
+ Total charge density on r-space grids: -0.0000419233
+ Total charge density g-space grids: -0.0000419233
+
+ Overlap energy of the core charge distribution: 0.00905048337028
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.47585415015742
+ Hartree energy: 13.63366960005227
+ Exchange-correlation energy: -3.15776640078662
+
+ Total energy: -15.07152778344071
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.071527783436878
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01010021 0.36086957 -0.27454171
+ 2 2 Cl -0.01616364 -0.34939077 0.25743727
+ SUM OF ATOMIC FORCES -0.00606343 0.01147879 -0.01710445 0.02147301
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 45
+ TIME [fs] = 4.500000
+ CONSERVED QUANTITY [hartree] = -0.139347707758E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.351036433947E+02 -0.192540275456E+02
+ POTENTIAL ENERGY[hartree] = -0.150715277834E+02 -0.144840633528E+02
+ KINETIC ENERGY [hartree] = 0.806054584657E+00 0.477142112230E+00
+ TEMPERATURE [K] = 169687.735 100446.255
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01466760 -15.0856955046 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00873561 -15.0857049815 -9.48E-06
+ 3 DIIS/Diag. 0.56E-04 0.0 0.00527744 -15.0857106804 -5.70E-06
+ 4 DIIS/Diag. 0.34E-04 0.0 0.00008000 -15.0857192714 -8.59E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999906721 0.0000093279
+ Core density on regular grids: 7.9999529644 -0.0000470356
+ Total charge density on r-space grids: -0.0000377077
+ Total charge density g-space grids: -0.0000377077
+
+ Overlap energy of the core charge distribution: 0.00803106711999
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.45188075349621
+ Hartree energy: 13.64149886101927
+ Exchange-correlation energy: -3.15479433678510
+
+ Total energy: -15.08571927138368
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.085719268344555
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00959235 0.33936823 -0.25816591
+ 2 2 Cl -0.01579017 -0.32986012 0.24072463
+ SUM OF ATOMIC FORCES -0.00619782 0.00950810 -0.01744128 0.02080902
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 46
+ TIME [fs] = 4.600000
+ CONSERVED QUANTITY [hartree] = -0.139347625334E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.338022705052E+02 -0.195702936968E+02
+ POTENTIAL ENERGY[hartree] = -0.150857192683E+02 -0.144971428292E+02
+ KINETIC ENERGY [hartree] = 0.796130838013E+00 0.484076649747E+00
+ TEMPERATURE [K] = 167598.623 101906.089
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.02379131 -15.0989587040 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01488208 -15.0989685993 -9.90E-06
+ 3 DIIS/Diag. 0.59E-04 0.0 0.00907894 -15.0989745569 -5.96E-06
+ 4 DIIS/Diag. 0.27E-04 0.0 0.00014078 -15.0989835384 -8.98E-06
+ 5 DIIS/Diag. 0.74E-04 0.0 0.00018441 -15.0989835330 5.39E-09
+ 6 DIIS/Diag. 0.17E-04 0.0 0.00005029 -15.0989835390 -6.01E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9999880436 0.0000119564
+ Core density on regular grids: 7.9999531996 -0.0000468004
+ Total charge density on r-space grids: -0.0000348440
+ Total charge density g-space grids: -0.0000348440
+
+ Overlap energy of the core charge distribution: 0.00712564955503
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.42914281833674
+ Hartree energy: 13.64894406456567
+ Exchange-correlation energy: -3.15186045520885
+
+ Total energy: -15.09898353898548
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.098983539316174
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00910118 0.31897807 -0.24258996
+ 2 2 Cl -0.01543777 -0.31160577 0.22498297
+ SUM OF ATOMIC FORCES -0.00633659 0.00737230 -0.01760700 0.02011242
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 47
+ TIME [fs] = 4.700000
+ CONSERVED QUANTITY [hartree] = -0.139347607950E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.16 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.335278095901E+02 -0.198672621201E+02
+ POTENTIAL ENERGY[hartree] = -0.150989835393E+02 -0.145099479507E+02
+ KINETIC ENERGY [hartree] = 0.784872108696E+00 0.490476553129E+00
+ TEMPERATURE [K] = 165228.476 103253.374
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01518181 -15.1113457068 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00914446 -15.1113521369 -6.43E-06
+ 3 DIIS/Diag. 0.33E-04 0.0 0.00552467 -15.1113559994 -3.86E-06
+ 4 DIIS/Diag. 0.13E-04 0.0 0.00003512 -15.1113618069 -5.81E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999854734 0.0000145266
+ Core density on regular grids: 7.9999533281 -0.0000466719
+ Total charge density on r-space grids: -0.0000321453
+ Total charge density g-space grids: -0.0000321453
+
+ Overlap energy of the core charge distribution: 0.00632231642137
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.40716251699265
+ Hartree energy: 13.65646474510733
+ Exchange-correlation energy: -3.14897576923459
+
+ Total energy: -15.11136180694731
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.111361806400170
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00862684 0.29967646 -0.22784681
+ 2 2 Cl -0.01510045 -0.29456906 0.21026239
+ SUM OF ATOMIC FORCES -0.00647361 0.00510740 -0.01758442 0.01942177
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 48
+ TIME [fs] = 4.800000
+ CONSERVED QUANTITY [hartree] = -0.139347589525E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.332369018870E+02 -0.201457962819E+02
+ POTENTIAL ENERGY[hartree] = -0.151113618064E+02 -0.145224774061E+02
+ KINETIC ENERGY [hartree] = 0.772420424767E+00 0.496350383788E+00
+ TEMPERATURE [K] = 162607.192 104489.912
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00469609 -15.1229215946 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00280296 -15.1229222375 -6.43E-07
+ 3 DIIS/Diag. 0.11E-04 0.0 0.00168094 -15.1229226230 -3.86E-07
+ 4 DIIS/Diag. 0.11E-04 0.0 0.00009900 -15.1229232019 -5.79E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999830783 0.0000169217
+ Core density on regular grids: 7.9999541673 -0.0000458327
+ Total charge density on r-space grids: -0.0000289110
+ Total charge density g-space grids: -0.0000289110
+
+ Overlap energy of the core charge distribution: 0.00561018223725
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.38538341582357
+ Hartree energy: 13.66453544266317
+ Exchange-correlation energy: -3.14611662634529
+
+ Total energy: -15.12292320185537
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.122923201185351
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00816959 0.28143511 -0.21391156
+ 2 2 Cl -0.01477148 -0.27867681 0.19654954
+ SUM OF ATOMIC FORCES -0.00660189 0.00275830 -0.01736202 0.01877852
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 49
+ TIME [fs] = 4.900000
+ CONSERVED QUANTITY [hartree] = -0.139347774027E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.361499484687E+02 -0.204724116327E+02
+ POTENTIAL ENERGY[hartree] = -0.151229232012E+02 -0.145347314019E+02
+ KINETIC ENERGY [hartree] = 0.758918749266E+00 0.501708921859E+00
+ TEMPERATURE [K] = 159764.867 105617.972
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01859853 -15.1336459862 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01126132 -15.1336578371 -1.19E-05
+ 3 DIIS/Diag. 0.22E-04 0.0 0.00678276 -15.1336649499 -7.11E-06
+ 4 DIIS/Diag. 0.21E-04 0.0 0.00020649 -15.1336756313 -1.07E-05
+ 5 DIIS/Diag. 0.60E-04 0.0 0.00024229 -15.1336756265 4.79E-09
+ 6 DIIS/Diag. 0.15E-04 0.0 0.00007897 -15.1336756316 -5.10E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9999807326 0.0000192674
+ Core density on regular grids: 7.9999544025 -0.0000455975
+ Total charge density on r-space grids: -0.0000263301
+ Total charge density g-space grids: -0.0000263301
+
+ Overlap energy of the core charge distribution: 0.00497934815151
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.36480614471841
+ Hartree energy: 13.67220501159218
+ Exchange-correlation energy: -3.14333051987029
+
+ Total energy: -15.13367563164225
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.133675631990748
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00773086 0.26422671 -0.20077103
+ 2 2 Cl -0.01446589 -0.26384729 0.18379169
+ SUM OF ATOMIC FORCES -0.00673503 0.00037942 -0.01697933 0.01827026
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 50
+ TIME [fs] = 5.000000
+ CONSERVED QUANTITY [hartree] = -0.139347756089E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.20 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.358667218284E+02 -0.207802978366E+02
+ POTENTIAL ENERGY[hartree] = -0.151336756320E+02 -0.145467102865E+02
+ KINETIC ENERGY [hartree] = 0.744508572547E+00 0.506564914873E+00
+ TEMPERATURE [K] = 156731.288 106640.238
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00860664 -15.1436525312 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00520447 -15.1436565785 -4.05E-06
+ 3 DIIS/Diag. 0.21E-04 0.0 0.00315943 -15.1436590111 -2.43E-06
+ 4 DIIS/Diag. 0.14E-04 0.0 0.00009043 -15.1436626692 -3.66E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999785489 0.0000214511
+ Core density on regular grids: 7.9999544558 -0.0000455442
+ Total charge density on r-space grids: -0.0000240931
+ Total charge density g-space grids: -0.0000240931
+
+ Overlap energy of the core charge distribution: 0.00442085096537
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.34534760387147
+ Hartree energy: 13.67955627922799
+ Exchange-correlation energy: -3.14065178707240
+
+ Total energy: -15.14366266924164
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.143662666537884
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00731147 0.24797164 -0.18839436
+ 2 2 Cl -0.01418103 -0.24995725 0.17195642
+ SUM OF ATOMIC FORCES -0.00686955 -0.00198561 -0.01643794 0.01792594
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 51
+ TIME [fs] = 5.100000
+ CONSERVED QUANTITY [hartree] = -0.139347500740E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.318350949696E+02 -0.209970585647E+02
+ POTENTIAL ENERGY[hartree] = -0.151436626665E+02 -0.145584152351E+02
+ KINETIC ENERGY [hartree] = 0.729327724448E+00 0.510932813100E+00
+ TEMPERATURE [K] = 153535.470 107559.753
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00929981 -15.1529689706 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00557861 -15.1529727145 -3.74E-06
+ 3 DIIS/Diag. 0.32E-04 0.0 0.00336293 -15.1529749668 -2.25E-06
+ 4 DIIS/Diag. 0.10E-04 0.0 0.00004445 -15.1529783574 -3.39E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999766981 0.0000233019
+ Core density on regular grids: 7.9999544625 -0.0000455375
+ Total charge density on r-space grids: -0.0000222356
+ Total charge density g-space grids: -0.0000222356
+
+ Overlap energy of the core charge distribution: 0.00392660652519
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.32624136187305
+ Hartree energy: 13.68718293339242
+ Exchange-correlation energy: -3.13799364292367
+
+ Total energy: -15.15297835736707
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.152978356163471
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00690978 0.23271317 -0.17674464
+ 2 2 Cl -0.01390794 -0.23700903 0.16101371
+ SUM OF ATOMIC FORCES -0.00699817 -0.00429586 -0.01573093 0.01774516
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 52
+ TIME [fs] = 5.200000
+ CONSERVED QUANTITY [hartree] = -0.139347485534E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.315950115320E+02 -0.212008653525E+02
+ POTENTIAL ENERGY[hartree] = -0.151529783562E+02 -0.145698491413E+02
+ KINETIC ENERGY [hartree] = 0.713509985364E+00 0.514828527951E+00
+ TEMPERATURE [K] = 150205.576 108379.865
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00903267 -15.1616372339 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00592020 -15.1616398800 -2.65E-06
+ 3 DIIS/Diag. 0.32E-04 0.0 0.00368068 -15.1616414666 -1.59E-06
+ 4 DIIS/Diag. 0.11E-04 0.0 0.00000161 -15.1616438507 -2.38E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999751545 0.0000248455
+ Core density on regular grids: 7.9999547959 -0.0000452041
+ Total charge density on r-space grids: -0.0000203586
+ Total charge density g-space grids: -0.0000203586
+
+ Overlap energy of the core charge distribution: 0.00348934843394
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.30783512005725
+ Hartree energy: 13.69476468888507
+ Exchange-correlation energy: -3.13539739185215
+
+ Total energy: -15.16164385070994
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.161643850694606
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00652664 0.21837321 -0.16579080
+ 2 2 Cl -0.01365144 -0.22488309 0.15090956
+ SUM OF ATOMIC FORCES -0.00712480 -0.00650988 -0.01488125 0.01773676
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 53
+ TIME [fs] = 5.300000
+ CONSERVED QUANTITY [hartree] = -0.139347469857E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.313474863795E+02 -0.213923110323E+02
+ POTENTIAL ENERGY[hartree] = -0.151616438507E+02 -0.145810150792E+02
+ KINETIC ENERGY [hartree] = 0.697183868924E+00 0.518269194762E+00
+ TEMPERATURE [K] = 146768.660 109104.182
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00292406 -15.1697013157 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00176019 -15.1697016667 -3.51E-07
+ 3 DIIS/Diag. 0.13E-04 0.0 0.00105855 -15.1697018765 -2.10E-07
+ 4 DIIS/Diag. 0.61E-05 0.0 0.00003098 -15.1697021908 -3.14E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999739212 0.0000260788
+ Core density on regular grids: 7.9999553719 -0.0000446281
+ Total charge density on r-space grids: -0.0000185494
+ Total charge density g-space grids: -0.0000185494
+
+ Overlap energy of the core charge distribution: 0.00310256643330
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.29016699028540
+ Hartree energy: 13.70223667824285
+ Exchange-correlation energy: -3.13287280947785
+
+ Total energy: -15.16970219075036
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.169702190416778
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00616202 0.20490353 -0.15550214
+ 2 2 Cl -0.01341150 -0.21349199 0.14159958
+ SUM OF ATOMIC FORCES -0.00724948 -0.00858846 -0.01390256 0.01787730
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 54
+ TIME [fs] = 5.400000
+ CONSERVED QUANTITY [hartree] = -0.139347456373E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.311345946088E+02 -0.215727236911E+02
+ POTENTIAL ENERGY[hartree] = -0.151697021904E+02 -0.145919166924E+02
+ KINETIC ENERGY [hartree] = 0.680470515053E+00 0.521272922915E+00
+ TEMPERATURE [K] = 143250.225 109736.516
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00260962 -15.1771949739 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00161693 -15.1771949952 -2.13E-08
+ 3 DIIS/Diag. 0.45E-05 0.0 0.00098443 -15.1771950077 -1.25E-08
+ 4 DIIS/Diag. 0.44E-05 0.0 0.00001483 -15.1771950262 -1.85E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999730057 0.0000269943
+ Core density on regular grids: 7.9999550321 -0.0000449679
+ Total charge density on r-space grids: -0.0000179737
+ Total charge density g-space grids: -0.0000179737
+
+ Overlap energy of the core charge distribution: 0.00276044441537
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.27316810797125
+ Hartree energy: 13.70962479075011
+ Exchange-correlation energy: -3.13041275308578
+
+ Total energy: -15.17719502618312
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.177195026103862
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00581425 0.19225552 -0.14585030
+ 2 2 Cl -0.01318697 -0.20275938 0.13304111
+ SUM OF ATOMIC FORCES -0.00737273 -0.01050386 -0.01280919 0.01813184
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 55
+ TIME [fs] = 5.500000
+ CONSERVED QUANTITY [hartree] = -0.139347454953E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.311121714528E+02 -0.217461681959E+02
+ POTENTIAL ENERGY[hartree] = -0.151771950261E+02 -0.146025581166E+02
+ KINETIC ENERGY [hartree] = 0.663483408012E+00 0.523858568099E+00
+ TEMPERATURE [K] = 139674.160 110280.837
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00151257 -15.1841599054 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00090258 -15.1841599243 -1.88E-08
+ 3 DIIS/Diag. 0.47E-05 0.0 0.00054007 -15.1841599352 -1.09E-08
+ 4 DIIS/Diag. 0.49E-05 0.0 0.00001435 -15.1841599513 -1.61E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999724468 0.0000275532
+ Core density on regular grids: 7.9999548290 -0.0000451710
+ Total charge density on r-space grids: -0.0000176178
+ Total charge density g-space grids: -0.0000176178
+
+ Overlap energy of the core charge distribution: 0.00245779969751
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.25685312561324
+ Hartree energy: 13.71688769037758
+ Exchange-correlation energy: -3.12802295075107
+
+ Total energy: -15.18415995129680
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.184159951191353
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00548756 0.18039970 -0.13679296
+ 2 2 Cl -0.01298244 -0.19262889 0.12517901
+ SUM OF ATOMIC FORCES -0.00749488 -0.01222920 -0.01161395 0.01845563
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 56
+ TIME [fs] = 5.600000
+ CONSERVED QUANTITY [hartree] = -0.139347455450E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.311200221477E+02 -0.219135584450E+02
+ POTENTIAL ENERGY[hartree] = -0.151841599512E+02 -0.146129438637E+02
+ KINETIC ENERGY [hartree] = 0.646327945874E+00 0.526045521274E+00
+ TEMPERATURE [K] = 136062.653 110741.226
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00234711 -15.1906320772 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00145935 -15.1906320914 -1.42E-08
+ 3 DIIS/Diag. 0.37E-05 0.0 0.00088699 -15.1906320997 -8.31E-09
+ 4 DIIS/Diag. 0.39E-05 0.0 0.00001280 -15.1906321120 -1.23E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999722147 0.0000277853
+ Core density on regular grids: 7.9999544178 -0.0000455822
+ Total charge density on r-space grids: -0.0000177969
+ Total charge density g-space grids: -0.0000177969
+
+ Overlap energy of the core charge distribution: 0.00219002452141
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.24119619637347
+ Hartree energy: 13.72402011733269
+ Exchange-correlation energy: -3.12570283398591
+
+ Total energy: -15.19063211199240
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.190632111927128
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00517531 0.16928515 -0.12830245
+ 2 2 Cl -0.01279157 -0.18303009 0.11797044
+ SUM OF ATOMIC FORCES -0.00761626 -0.01374493 -0.01033201 0.01880641
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 57
+ TIME [fs] = 5.700000
+ CONSERVED QUANTITY [hartree] = -0.139347444739E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.309509120537E+02 -0.220721085083E+02
+ POTENTIAL ENERGY[hartree] = -0.151906321119E+02 -0.146230787452E+02
+ KINETIC ENERGY [hartree] = 0.629100994048E+00 0.527853512024E+00
+ TEMPERATURE [K] = 132436.097 111121.838
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00101256 -15.1966468779 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00069711 -15.1966468861 -8.25E-09
+ 3 DIIS/Diag. 0.43E-05 0.0 0.00043623 -15.1966468908 -4.71E-09
+ 4 DIIS/Diag. 0.39E-05 0.0 0.00000670 -15.1966468977 -6.92E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999722990 0.0000277010
+ Core density on regular grids: 7.9999549079 -0.0000450921
+ Total charge density on r-space grids: -0.0000173911
+ Total charge density g-space grids: -0.0000173911
+
+ Overlap energy of the core charge distribution: 0.00195303055798
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.22618003510096
+ Hartree energy: 13.73100739208602
+ Exchange-correlation energy: -3.12345173924768
+
+ Total energy: -15.19664689773678
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.196646897707449
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00487934 0.15887129 -0.12034578
+ 2 2 Cl -0.01261550 -0.17390555 0.11136888
+ SUM OF ATOMIC FORCES -0.00773616 -0.01503427 -0.00897690 0.01914320
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 58
+ TIME [fs] = 5.800000
+ CONSERVED QUANTITY [hartree] = -0.139347434441E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.307883172946E+02 -0.222223879701E+02
+ POTENTIAL ENERGY[hartree] = -0.151966468977E+02 -0.146329678513E+02
+ KINETIC ENERGY [hartree] = 0.611890581483E+00 0.529302427015E+00
+ TEMPERATURE [K] = 128813.022 111426.858
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00126277 -15.2022366986 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00082161 -15.2022367038 -5.20E-09
+ 3 DIIS/Diag. 0.29E-05 0.0 0.00050645 -15.2022367067 -2.97E-09
+ 4 DIIS/Diag. 0.32E-05 0.0 0.00001167 -15.2022367111 -4.36E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999726726 0.0000273274
+ Core density on regular grids: 7.9999545734 -0.0000454266
+ Total charge density on r-space grids: -0.0000180992
+ Total charge density g-space grids: -0.0000180992
+
+ Overlap energy of the core charge distribution: 0.00174319677034
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.21178110075580
+ Hartree energy: 13.73784402891707
+ Exchange-correlation energy: -3.12126942129417
+
+ Total energy: -15.20223671108502
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.202236711042170
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00459917 0.14911432 -0.11289114
+ 2 2 Cl -0.01245415 -0.16520240 0.10532899
+ SUM OF ATOMIC FORCES -0.00785499 -0.01608808 -0.00756215 0.01943485
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 59
+ TIME [fs] = 5.900000
+ CONSERVED QUANTITY [hartree] = -0.139347428095E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.306881204247E+02 -0.223658749609E+02
+ POTENTIAL ENERGY[hartree] = -0.152022367110E+02 -0.146426164760E+02
+ KINETIC ENERGY [hartree] = 0.594775854444E+00 0.530412146124E+00
+ TEMPERATURE [K] = 125210.091 111660.472
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00111609 -15.2074310384 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00074669 -15.2074310428 -4.39E-09
+ 3 DIIS/Diag. 0.32E-05 0.0 0.00046472 -15.2074310453 -2.50E-09
+ 4 DIIS/Diag. 0.33E-05 0.0 0.00000400 -15.2074310490 -3.68E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999733020 0.0000266980
+ Core density on regular grids: 7.9999550370 -0.0000449630
+ Total charge density on r-space grids: -0.0000182651
+ Total charge density g-space grids: -0.0000182651
+
+ Overlap energy of the core charge distribution: 0.00155732094672
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.19798113227820
+ Hartree energy: 13.74452096912373
+ Exchange-correlation energy: -3.11915485510258
+
+ Total energy: -15.20743104898799
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.207431048973808
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00433387 0.13997635 -0.10590801
+ 2 2 Cl -0.01230621 -0.15687364 0.09980541
+ SUM OF ATOMIC FORCES -0.00797234 -0.01689729 -0.00610259 0.01965498
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 60
+ TIME [fs] = 6.000000
+ CONSERVED QUANTITY [hartree] = -0.139347421486E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.305837726750E+02 -0.225028399228E+02
+ POTENTIAL ENERGY[hartree] = -0.152074310490E+02 -0.146520300523E+02
+ KINETIC ENERGY [hartree] = 0.577827137962E+00 0.531202395988E+00
+ TEMPERATURE [K] = 121642.107 111826.833
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00099065 -15.2122577757 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00065491 -15.2122577794 -3.71E-09
+ 3 DIIS/Diag. 0.24E-05 0.0 0.00040588 -15.2122577815 -2.11E-09
+ 4 DIIS/Diag. 0.27E-05 0.0 0.00000792 -15.2122577846 -3.11E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999741699 0.0000258301
+ Core density on regular grids: 7.9999543307 -0.0000456693
+ Total charge density on r-space grids: -0.0000198391
+ Total charge density g-space grids: -0.0000198391
+
+ Overlap energy of the core charge distribution: 0.00139257499865
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.18475625792001
+ Hartree energy: 13.75103629060329
+ Exchange-correlation energy: -3.11710729193065
+
+ Total energy: -15.21225778464276
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.212257784622949
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00408297 0.13141668 -0.09936682
+ 2 2 Cl -0.01217130 -0.14887674 0.09475498
+ SUM OF ATOMIC FORCES -0.00808833 -0.01746006 -0.00461184 0.01978747
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 61
+ TIME [fs] = 6.100000
+ CONSERVED QUANTITY [hartree] = -0.139347414765E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.304776583983E+02 -0.226335746519E+02
+ POTENTIAL ENERGY[hartree] = -0.152122577846E+02 -0.146612141134E+02
+ KINETIC ENERGY [hartree] = 0.561106118861E+00 0.531692620953E+00
+ TEMPERATURE [K] = 118122.058 111930.033
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00091800 -15.2167429746 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00062197 -15.2167429777 -3.03E-09
+ 3 DIIS/Diag. 0.27E-05 0.0 0.00038919 -15.2167429794 -1.72E-09
+ 4 DIIS/Diag. 0.27E-05 0.0 0.00000255 -15.2167429819 -2.55E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999752260 0.0000247740
+ Core density on regular grids: 7.9999543517 -0.0000456483
+ Total charge density on r-space grids: -0.0000208743
+ Total charge density g-space grids: -0.0000208743
+
+ Overlap energy of the core charge distribution: 0.00124646405075
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.17208684751345
+ Hartree energy: 13.75738475307421
+ Exchange-correlation energy: -3.11512543034269
+
+ Total energy: -15.21674298193835
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.216742981933328
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00384557 0.12340020 -0.09323951
+ 2 2 Cl -0.01204814 -0.14117753 0.09013712
+ SUM OF ATOMIC FORCES -0.00820257 -0.01777733 -0.00310239 0.01982273
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 62
+ TIME [fs] = 6.200000
+ CONSERVED QUANTITY [hartree] = -0.139347409600E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.303961117245E+02 -0.227587768628E+02
+ POTENTIAL ENERGY[hartree] = -0.152167429819E+02 -0.146701742565E+02
+ KINETIC ENERGY [hartree] = 0.544666146776E+00 0.531901871369E+00
+ TEMPERATURE [K] = 114661.174 111974.084
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00082101 -15.2209095691 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00055022 -15.2209095720 -2.90E-09
+ 3 DIIS/Diag. 0.22E-05 0.0 0.00034251 -15.2209095736 -1.65E-09
+ 4 DIIS/Diag. 0.19E-05 0.0 0.00000492 -15.2209095760 -2.43E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999764296 0.0000235704
+ Core density on regular grids: 7.9999539632 -0.0000460368
+ Total charge density on r-space grids: -0.0000224663
+ Total charge density g-space grids: -0.0000224663
+
+ Overlap energy of the core charge distribution: 0.00111678921587
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.15995238682415
+ Hartree energy: 13.76356757514574
+ Exchange-correlation energy: -3.11321071099035
+
+ Total energy: -15.22090957603866
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.220909576031559
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00362115 0.11589063 -0.08749941
+ 2 2 Cl -0.01193607 -0.13374459 0.08591060
+ SUM OF ATOMIC FORCES -0.00831492 -0.01785396 -0.00158881 0.01975920
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 63
+ TIME [fs] = 6.300000
+ CONSERVED QUANTITY [hartree] = -0.139347394933E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.301645302532E+02 -0.228763285039E+02
+ POTENTIAL ENERGY[hartree] = -0.152209095760E+02 -0.146789160869E+02
+ KINETIC ENERGY [hartree] = 0.528552614585E+00 0.531848708563E+00
+ TEMPERATURE [K] = 111269.011 111962.892
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00105248 -15.2247824072 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00068327 -15.2247824100 -2.78E-09
+ 3 DIIS/Diag. 0.25E-05 0.0 0.00042498 -15.2247824116 -1.61E-09
+ 4 DIIS/Diag. 0.15E-05 0.0 0.00000002 -15.2247824140 -2.41E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999777752 0.0000222248
+ Core density on regular grids: 7.9999536519 -0.0000463481
+ Total charge density on r-space grids: -0.0000241234
+ Total charge density g-space grids: -0.0000241234
+
+ Overlap energy of the core charge distribution: 0.00100161393271
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.14832528727539
+ Hartree energy: 13.76958267018940
+ Exchange-correlation energy: -3.11135636917718
+
+ Total energy: -15.22478241401375
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.224782414013761
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00340878 0.10885132 -0.08211777
+ 2 2 Cl -0.01183394 -0.12654947 0.08203621
+ SUM OF ATOMIC FORCES -0.00842516 -0.01769815 -0.00008157 0.01960139
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 64
+ TIME [fs] = 6.400000
+ CONSERVED QUANTITY [hartree] = -0.139347397075E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.301983488625E+02 -0.229907350720E+02
+ POTENTIAL ENERGY[hartree] = -0.152247824140E+02 -0.146874452483E+02
+ KINETIC ENERGY [hartree] = 0.512803327586E+00 0.531551124485E+00
+ TEMPERATURE [K] = 107953.527 111900.246
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00025096 -15.2283795484 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00014831 -15.2283795515 -3.10E-09
+ 3 DIIS/Diag. 0.20E-05 0.0 0.00008871 -15.2283795533 -1.78E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999792499 0.0000207501
+ Core density on regular grids: 7.9999540283 -0.0000459717
+ Total charge density on r-space grids: -0.0000252215
+ Total charge density g-space grids: -0.0000252215
+
+ Overlap energy of the core charge distribution: 0.00089923366933
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.13719158736235
+ Hartree energy: 13.77542760736123
+ Exchange-correlation energy: -3.10956236545902
+
+ Total energy: -15.22837955330017
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.228379555949811
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00320808 0.10225852 -0.07707712
+ 2 2 Cl -0.01174181 -0.11957981 0.07848427
+ SUM OF ATOMIC FORCES -0.00853373 -0.01732129 0.00140715 0.01936057
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 65
+ TIME [fs] = 6.500000
+ CONSERVED QUANTITY [hartree] = -0.139347390086E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.300880112212E+02 -0.230999239358E+02
+ POTENTIAL ENERGY[hartree] = -0.152283795559E+02 -0.146957673146E+02
+ KINETIC ENERGY [hartree] = 0.497449151092E+00 0.531026478741E+00
+ TEMPERATURE [K] = 104721.220 111789.800
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00109253 -15.2317211888 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00070362 -15.2317211911 -2.27E-09
+ 3 DIIS/Diag. 0.18E-05 0.0 0.00043390 -15.2317211924 -1.31E-09
+ 4 DIIS/Diag. 0.73E-06 0.0 0.00000226 -15.2317211944 -1.97E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999808343 0.0000191657
+ Core density on regular grids: 7.9999541768 -0.0000458232
+ Total charge density on r-space grids: -0.0000266575
+ Total charge density g-space grids: -0.0000266575
+
+ Overlap energy of the core charge distribution: 0.00080814873064
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.12652106738642
+ Hartree energy: 13.78111469498023
+ Exchange-correlation energy: -3.10782948923765
+
+ Total energy: -15.23172119437442
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.231721194374751
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00301830 0.09607826 -0.07235123
+ 2 2 Cl -0.01165847 -0.11281480 0.07521785
+ SUM OF ATOMIC FORCES -0.00864017 -0.01673654 0.00286662 0.01905208
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 66
+ TIME [fs] = 6.600000
+ CONSERVED QUANTITY [hartree] = -0.139347384086E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.299932677796E+02 -0.232043685395E+02
+ POTENTIAL ENERGY[hartree] = -0.152317211944E+02 -0.147038878279E+02
+ KINETIC ENERGY [hartree] = 0.482514515751E+00 0.530291448999E+00
+ TEMPERATURE [K] = 101577.234 111635.064
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00039813 -15.2348250092 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00028335 -15.2348250109 -1.65E-09
+ 3 DIIS/Diag. 0.18E-05 0.0 0.00018020 -15.2348250118 -9.33E-10
+ 4 DIIS/Diag. 0.72E-06 0.0 0.00000312 -15.2348250132 -1.39E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999824775 0.0000175225
+ Core density on regular grids: 7.9999538252 -0.0000461748
+ Total charge density on r-space grids: -0.0000286523
+ Total charge density g-space grids: -0.0000286523
+
+ Overlap energy of the core charge distribution: 0.00072704002139
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.11630017655663
+ Hartree energy: 13.78663699959525
+ Exchange-correlation energy: -3.10615361316322
+
+ Total energy: -15.23482501322402
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.234825013224429
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00283875 0.09028246 -0.06791871
+ 2 2 Cl -0.01158390 -0.10624245 0.07220724
+ SUM OF ATOMIC FORCES -0.00874515 -0.01595999 0.00428853 0.01869734
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 67
+ TIME [fs] = 6.700000
+ CONSERVED QUANTITY [hartree] = -0.139347379009E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.299131190795E+02 -0.233044991446E+02
+ POTENTIAL ENERGY[hartree] = -0.152348250132E+02 -0.147118122635E+02
+ KINETIC ENERGY [hartree] = 0.468017842941E+00 0.529361992192E+00
+ TEMPERATURE [K] = 98525.446 111439.398
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00078994 -15.2377074079 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00051585 -15.2377074136 -5.64E-09
+ 3 DIIS/Diag. 0.27E-05 0.0 0.00032113 -15.2377074170 -3.36E-09
+ 4 DIIS/Diag. 0.12E-05 0.0 0.00000167 -15.2377074220 -5.08E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999841534 0.0000158466
+ Core density on regular grids: 7.9999533723 -0.0000466277
+ Total charge density on r-space grids: -0.0000307811
+ Total charge density g-space grids: -0.0000307811
+
+ Overlap energy of the core charge distribution: 0.00065474745772
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.10650722368303
+ Hartree energy: 13.79199489481939
+ Exchange-correlation energy: -3.10452867176646
+
+ Total energy: -15.23770742204038
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.237707422041186
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00266912 0.08484629 -0.06375898
+ 2 2 Cl -0.01151730 -0.09985488 0.06942304
+ SUM OF ATOMIC FORCES -0.00884818 -0.01500858 0.00566406 0.01832019
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 68
+ TIME [fs] = 6.800000
+ CONSERVED QUANTITY [hartree] = -0.139347375067E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.298508723125E+02 -0.234007693382E+02
+ POTENTIAL ENERGY[hartree] = -0.152377074220E+02 -0.147195460158E+02
+ KINETIC ENERGY [hartree] = 0.453972188899E+00 0.528253318614E+00
+ TEMPERATURE [K] = 95568.605 111206.004
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00064231 -15.2403834241 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00043868 -15.2403834426 -1.85E-08
+ 3 DIIS/Diag. 0.18E-05 0.0 0.00027509 -15.2403834537 -1.11E-08
+ 4 DIIS/Diag. 0.14E-05 0.0 0.00000447 -15.2403834705 -1.68E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999858457 0.0000141543
+ Core density on regular grids: 7.9999530037 -0.0000469963
+ Total charge density on r-space grids: -0.0000328420
+ Total charge density g-space grids: -0.0000328420
+
+ Overlap energy of the core charge distribution: 0.00059025080962
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.09712207594255
+ Hartree energy: 13.79720249628730
+ Exchange-correlation energy: -3.10296267732040
+
+ Total energy: -15.24038347051500
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.240383470498232
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00250832 0.07974281 -0.05985460
+ 2 2 Cl -0.01145819 -0.09364356 0.06684071
+ SUM OF ATOMIC FORCES -0.00894987 -0.01390076 0.00698611 0.01794817
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 69
+ TIME [fs] = 6.900000
+ CONSERVED QUANTITY [hartree] = -0.139347371047E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.297874034227E+02 -0.234933292525E+02
+ POTENTIAL ENERGY[hartree] = -0.152403834705E+02 -0.147270943847E+02
+ KINETIC ENERGY [hartree] = 0.440385784979E+00 0.526979876098E+00
+ TEMPERATURE [K] = 92708.444 110937.923
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00035104 -15.2428671721 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00022449 -15.2428671810 -8.86E-09
+ 3 DIIS/Diag. 0.33E-05 0.0 0.00014596 -15.2428671863 -5.30E-09
+ 4 DIIS/Diag. 0.14E-05 0.0 0.00000114 -15.2428671943 -8.01E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999875379 0.0000124621
+ Core density on regular grids: 7.9999528251 -0.0000471749
+ Total charge density on r-space grids: -0.0000347129
+ Total charge density g-space grids: -0.0000347129
+
+ Overlap energy of the core charge distribution: 0.00053265274685
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.08812378280585
+ Hartree energy: 13.80226097842702
+ Exchange-correlation energy: -3.10144899204836
+
+ Total energy: -15.24286719430271
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.242867194303564
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00235608 0.07495007 -0.05618743
+ 2 2 Cl -0.01140532 -0.08760531 0.06443602
+ SUM OF ATOMIC FORCES -0.00904924 -0.01265524 0.00824859 0.01760917
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 70
+ TIME [fs] = 7.000000
+ CONSERVED QUANTITY [hartree] = -0.139347366850E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.297211370449E+02 -0.235822979352E+02
+ POTENTIAL ENERGY[hartree] = -0.152428671943E+02 -0.147344625677E+02
+ KINETIC ENERGY [hartree] = 0.427262580986E+00 0.525555343310E+00
+ TEMPERATURE [K] = 89945.794 110638.036
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00126486 -15.2451712993 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00075539 -15.2451713046 -5.32E-09
+ 3 DIIS/Diag. 0.21E-05 0.0 0.00045250 -15.2451713077 -3.14E-09
+ 4 DIIS/Diag. 0.79E-06 0.0 0.00000272 -15.2451713124 -4.70E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999891740 0.0000108260
+ Core density on regular grids: 7.9999525449 -0.0000474551
+ Total charge density on r-space grids: -0.0000366291
+ Total charge density g-space grids: -0.0000366291
+
+ Overlap energy of the core charge distribution: 0.00048116386285
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.07949911328875
+ Hartree energy: 13.80717006515694
+ Exchange-correlation energy: -3.09998603850301
+
+ Total energy: -15.24517131242853
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.245171312428878
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00221209 0.07044559 -0.05274143
+ 2 2 Cl -0.01135889 -0.08173757 0.06218758
+ SUM OF ATOMIC FORCES -0.00914679 -0.01129197 0.00944615 0.01733212
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 71
+ TIME [fs] = 7.100000
+ CONSERVED QUANTITY [hartree] = -0.139347359501E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.296051067889E+02 -0.236671262290E+02
+ POTENTIAL ENERGY[hartree] = -0.152451713124E+02 -0.147416556487E+02
+ KINETIC ENERGY [hartree] = 0.414602778456E+00 0.523992631129E+00
+ TEMPERATURE [K] = 87280.698 110309.059
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00313215 -15.2473077631 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00188688 -15.2473077790 -1.59E-08
+ 3 DIIS/Diag. 0.24E-05 0.0 0.00113540 -15.2473077885 -9.51E-09
+ 4 DIIS/Diag. 0.72E-06 0.0 0.00000614 -15.2473078028 -1.43E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999908240 0.0000091760
+ Core density on regular grids: 7.9999530159 -0.0000469841
+ Total charge density on r-space grids: -0.0000378082
+ Total charge density g-space grids: -0.0000378082
+
+ Overlap energy of the core charge distribution: 0.00043508947506
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.07122594133622
+ Hartree energy: 13.81193964881873
+ Exchange-correlation energy: -3.09857286621717
+
+ Total energy: -15.24730780282122
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.247307802821393
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00207552 0.06621125 -0.04950137
+ 2 2 Cl -0.01131872 -0.07604093 0.06007484
+ SUM OF ATOMIC FORCES -0.00924320 -0.00982968 0.01057346 0.01714227
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 72
+ TIME [fs] = 7.200000
+ CONSERVED QUANTITY [hartree] = -0.139347348009E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.294236672291E+02 -0.237470781873E+02
+ POTENTIAL ENERGY[hartree] = -0.152473078028E+02 -0.147486785952E+02
+ KINETIC ENERGY [hartree] = 0.402403338771E+00 0.522303890958E+00
+ TEMPERATURE [K] = 84712.515 109953.552
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00179190 -15.2492891714 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00107216 -15.2492891848 -1.34E-08
+ 3 DIIS/Diag. 0.22E-05 0.0 0.00064264 -15.2492891928 -8.02E-09
+ 4 DIIS/Diag. 0.93E-06 0.0 0.00000061 -15.2492892049 -1.21E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999924163 0.0000075837
+ Core density on regular grids: 7.9999530495 -0.0000469505
+ Total charge density on r-space grids: -0.0000393668
+ Total charge density g-space grids: -0.0000393668
+
+ Overlap energy of the core charge distribution: 0.00039381800686
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.06328717010870
+ Hartree energy: 13.81657048138960
+ Exchange-correlation energy: -3.09720505813700
+
+ Total energy: -15.24928920486589
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.249289204866429
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00194604 0.06222916 -0.04645238
+ 2 2 Cl -0.01128402 -0.07051716 0.05807938
+ SUM OF ATOMIC FORCES -0.00933798 -0.00828800 0.01162700 0.01706095
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 73
+ TIME [fs] = 7.300000
+ CONSERVED QUANTITY [hartree] = -0.139347345549E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.293848253237E+02 -0.238243076001E+02
+ POTENTIAL ENERGY[hartree] = -0.152492892049E+02 -0.147555362748E+02
+ KINETIC ENERGY [hartree] = 0.390658462122E+00 0.520500528919E+00
+ TEMPERATURE [K] = 82240.026 109573.914
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00085040 -15.2511249500 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00055153 -15.2511249541 -4.13E-09
+ 3 DIIS/Diag. 0.18E-05 0.0 0.00034081 -15.2511249566 -2.45E-09
+ 4 DIIS/Diag. 0.75E-06 0.0 0.00000293 -15.2511249603 -3.69E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999939368 0.0000060632
+ Core density on regular grids: 7.9999531131 -0.0000468869
+ Total charge density on r-space grids: -0.0000408236
+ Total charge density g-space grids: -0.0000408236
+
+ Overlap energy of the core charge distribution: 0.00035681077906
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.05566877759756
+ Hartree energy: 13.82106739955099
+ Exchange-correlation energy: -3.09588233195624
+
+ Total energy: -15.25112496026269
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.251124960263040
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00182322 0.05848139 -0.04358207
+ 2 2 Cl -0.01125486 -0.06516747 0.05618612
+ SUM OF ATOMIC FORCES -0.00943164 -0.00668608 0.01260405 0.01710327
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 74
+ TIME [fs] = 7.400000
+ CONSERVED QUANTITY [hartree] = -0.139347342281E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.293332280536E+02 -0.238987524711E+02
+ POTENTIAL ENERGY[hartree] = -0.152511249603E+02 -0.147622334192E+02
+ KINETIC ENERGY [hartree] = 0.379360014369E+00 0.518593224668E+00
+ TEMPERATURE [K] = 79861.517 109172.395
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00487956 -15.2528404189 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00295032 -15.2528410583 -6.39E-07
+ 3 DIIS/Diag. 0.22E-04 0.0 0.00179159 -15.2528414436 -3.85E-07
+ 4 DIIS/Diag. 0.47E-05 0.0 0.00003314 -15.2528420252 -5.82E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999953684 0.0000046316
+ Core density on regular grids: 7.9999530108 -0.0000469892
+ Total charge density on r-space grids: -0.0000423576
+ Total charge density g-space grids: -0.0000423576
+
+ Overlap energy of the core charge distribution: 0.00032359304944
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.04847178151607
+ Hartree energy: 13.82527339214246
+ Exchange-correlation energy: -3.09457517571593
+
+ Total energy: -15.25284202524203
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.252842024885805
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00170752 0.05494070 -0.04082099
+ 2 2 Cl -0.01123359 -0.05998665 0.05432381
+ SUM OF ATOMIC FORCES -0.00952607 -0.00504595 0.01350282 0.01727813
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 75
+ TIME [fs] = 7.500000
+ CONSERVED QUANTITY [hartree] = -0.139347515553E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.320689682041E+02 -0.240076886809E+02
+ POTENTIAL ENERGY[hartree] = -0.152528420249E+02 -0.147687748673E+02
+ KINETIC ENERGY [hartree] = 0.368497466062E+00 0.516591947887E+00
+ TEMPERATURE [K] = 77574.772 108751.094
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00976358 -15.2544076849 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00590299 -15.2544102432 -2.56E-06
+ 3 DIIS/Diag. 0.42E-04 0.0 0.00358560 -15.2544117850 -1.54E-06
+ 4 DIIS/Diag. 0.93E-05 0.0 0.00007638 -15.2544141115 -2.33E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999967356 0.0000032644
+ Core density on regular grids: 7.9999532137 -0.0000467863
+ Total charge density on r-space grids: -0.0000435218
+ Total charge density g-space grids: -0.0000435218
+
+ Overlap energy of the core charge distribution: 0.00029374619152
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.04144981041253
+ Hartree energy: 13.82951601517563
+ Exchange-correlation energy: -3.09333806709271
+
+ Total energy: -15.25441411154709
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.254414109913826
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00159714 0.05161800 -0.03827413
+ 2 2 Cl -0.01121377 -0.05499424 0.05259442
+ SUM OF ATOMIC FORCES -0.00961663 -0.00337624 0.01432028 0.01757695
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 76
+ TIME [fs] = 7.600000
+ CONSERVED QUANTITY [hartree] = -0.139347511855E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.320105837454E+02 -0.241129899317E+02
+ POTENTIAL ENERGY[hartree] = -0.152544141099E+02 -0.147751648573E+02
+ KINETIC ENERGY [hartree] = 0.358059245782E+00 0.514505991280E+00
+ TEMPERATURE [K] = 75377.355 108311.965
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00654175 -15.2558653393 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00396151 -15.2558665623 -1.22E-06
+ 3 DIIS/Diag. 0.33E-04 0.0 0.00240987 -15.2558672971 -7.35E-07
+ 4 DIIS/Diag. 0.82E-05 0.0 0.00002311 -15.2558684037 -1.11E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999979801 0.0000020199
+ Core density on regular grids: 7.9999527227 -0.0000472773
+ Total charge density on r-space grids: -0.0000452574
+ Total charge density g-space grids: -0.0000452574
+
+ Overlap energy of the core charge distribution: 0.00026690072461
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.03468977844466
+ Hartree energy: 13.83365229255761
+ Exchange-correlation energy: -3.09214175918885
+
+ Total energy: -15.25586840369603
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.255868403438347
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00149187 0.04847814 -0.03586914
+ 2 2 Cl -0.01119825 -0.05017753 0.05092667
+ SUM OF ATOMIC FORCES -0.00970638 -0.00169939 0.01505753 0.01799531
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 77
+ TIME [fs] = 7.700000
+ CONSERVED QUANTITY [hartree] = -0.139347514850E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.320578680779E+02 -0.242161701674E+02
+ POTENTIAL ENERGY[hartree] = -0.152558684034E+02 -0.147814077605E+02
+ KINETIC ENERGY [hartree] = 0.348032922446E+00 0.512344003373E+00
+ TEMPERATURE [K] = 73266.649 107856.832
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00186745 -15.2572112612 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00112016 -15.2572113937 -1.32E-07
+ 3 DIIS/Diag. 0.11E-04 0.0 0.00068593 -15.2572114726 -7.90E-08
+ 4 DIIS/Diag. 0.63E-05 0.0 0.00002936 -15.2572115907 -1.18E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999991227 0.0000008773
+ Core density on regular grids: 7.9999520901 -0.0000479099
+ Total charge density on r-space grids: -0.0000470326
+ Total charge density g-space grids: -0.0000470326
+
+ Overlap energy of the core charge distribution: 0.00024273034112
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.02820788493958
+ Hartree energy: 13.83765757102964
+ Exchange-correlation energy: -3.09098416075634
+
+ Total energy: -15.25721159068007
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.257211590453336
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00139219 0.04552102 -0.03360194
+ 2 2 Cl -0.01118696 -0.04554989 0.04931367
+ SUM OF ATOMIC FORCES -0.00979477 -0.00002887 0.01571173 0.01851477
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 78
+ TIME [fs] = 7.800000
+ CONSERVED QUANTITY [hartree] = -0.139347513305E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.18 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.320334698003E+02 -0.243163919576E+02
+ POTENTIAL ENERGY[hartree] = -0.152572115905E+02 -0.147875078096E+02
+ KINETIC ENERGY [hartree] = 0.338404681594E+00 0.510114012068E+00
+ TEMPERATURE [K] = 71239.746 107387.382
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00042442 -15.2584513379 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00023346 -15.2584513520 -1.42E-08
+ 3 DIIS/Diag. 0.60E-05 0.0 0.00012541 -15.2584513602 -8.17E-09
+ 4 DIIS/Diag. 0.55E-05 0.0 0.00001750 -15.2584513721 -1.19E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000001553 -0.0000001553
+ Core density on regular grids: 7.9999522145 -0.0000477855
+ Total charge density on r-space grids: -0.0000479407
+ Total charge density g-space grids: -0.0000479407
+
+ Overlap energy of the core charge distribution: 0.00022094661848
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.02196668639611
+ Hartree energy: 13.84155918946546
+ Exchange-correlation energy: -3.08986257837682
+
+ Total energy: -15.25845137213083
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.258451372021797
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00129732 0.04272662 -0.03145757
+ 2 2 Cl -0.01117858 -0.04110722 0.04774187
+ SUM OF ATOMIC FORCES -0.00988126 0.00161939 0.01628431 0.01911649
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 79
+ TIME [fs] = 7.900000
+ CONSERVED QUANTITY [hartree] = -0.139347511112E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.319988452315E+02 -0.244136382015E+02
+ POTENTIAL ENERGY[hartree] = -0.152584513720E+02 -0.147934691205E+02
+ KINETIC ENERGY [hartree] = 0.329160067826E+00 0.507823455812E+00
+ TEMPERATURE [K] = 69293.603 106905.182
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00037061 -15.2595946398 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00025389 -15.2595946472 -7.39E-09
+ 3 DIIS/Diag. 0.48E-05 0.0 0.00015734 -15.2595946514 -4.20E-09
+ 4 DIIS/Diag. 0.51E-05 0.0 0.00001356 -15.2595946575 -6.07E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000010760 -0.0000010760
+ Core density on regular grids: 7.9999521699 -0.0000478301
+ Total charge density on r-space grids: -0.0000489060
+ Total charge density g-space grids: -0.0000489060
+
+ Overlap energy of the core charge distribution: 0.00020129440856
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.01596637575498
+ Hartree energy: 13.84534998231075
+ Exchange-correlation energy: -3.08877669372748
+
+ Total energy: -15.25959465748725
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.259594657411119
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00120718 0.04008885 -0.02943370
+ 2 2 Cl -0.01117412 -0.03685576 0.04620807
+ SUM OF ATOMIC FORCES -0.00996694 0.00323309 0.01677437 0.01977808
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 80
+ TIME [fs] = 8.000000
+ CONSERVED QUANTITY [hartree] = -0.139347509387E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.319716125653E+02 -0.245081128811E+02
+ POTENTIAL ENERGY[hartree] = -0.152595946574E+02 -0.147992956898E+02
+ KINETIC ENERGY [hartree] = 0.320284156868E+00 0.505479214575E+00
+ TEMPERATURE [K] = 67425.078 106411.681
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00029418 -15.2606476041 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00016498 -15.2606476092 -5.10E-09
+ 3 DIIS/Diag. 0.47E-05 0.0 0.00009100 -15.2606476121 -2.87E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000018446 -0.0000018446
+ Core density on regular grids: 7.9999522316 -0.0000477684
+ Total charge density on r-space grids: -0.0000496130
+ Total charge density g-space grids: -0.0000496130
+
+ Overlap energy of the core charge distribution: 0.00018354779240
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.01019643513007
+ Hartree energy: 13.84903273414178
+ Exchange-correlation energy: -3.08772471290390
+
+ Total energy: -15.26064761207372
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.260647616187487
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00112144 0.03759490 -0.02751779
+ 2 2 Cl -0.01117302 -0.03279520 0.04470111
+ SUM OF ATOMIC FORCES -0.01005158 0.00479970 0.01718331 0.02047773
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 81
+ TIME [fs] = 8.100000
+ CONSERVED QUANTITY [hartree] = -0.139347506133E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.319202414085E+02 -0.245996206407E+02
+ POTENTIAL ENERGY[hartree] = -0.152606476162E+02 -0.148049913926E+02
+ KINETIC ENERGY [hartree] = 0.311761804242E+00 0.503087641608E+00
+ TEMPERATURE [K] = 65630.983 105908.215
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00021237 -15.2616163719 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00014854 -15.2616163740 -2.12E-09
+ 3 DIIS/Diag. 0.30E-05 0.0 0.00009253 -15.2616163752 -1.19E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000024789 -0.0000024789
+ Core density on regular grids: 7.9999519244 -0.0000480756
+ Total charge density on r-space grids: -0.0000505545
+ Total charge density g-space grids: -0.0000505545
+
+ Overlap energy of the core charge distribution: 0.00016750654878
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.00462810657644
+ Hartree energy: 13.85262830651604
+ Exchange-correlation energy: -3.08670467863962
+
+ Total energy: -15.26161637523242
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261616376938790
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00103991 0.03523717 -0.02570570
+ 2 2 Cl -0.01117490 -0.02892863 0.04321767
+ SUM OF ATOMIC FORCES -0.01013499 0.00630854 0.01751197 0.02119397
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 82
+ TIME [fs] = 8.200000
+ CONSERVED QUANTITY [hartree] = -0.139347503290E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.318753560703E+02 -0.246883491215E+02
+ POTENTIAL ENERGY[hartree] = -0.152616163769E+02 -0.148105599899E+02
+ KINETIC ENERGY [hartree] = 0.303577776649E+00 0.500654594474E+00
+ TEMPERATURE [K] = 63908.110 105396.019
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00014189 -15.2625069297 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00010369 -15.2625069308 -1.13E-09
+ 3 DIIS/Diag. 0.22E-05 0.0 0.00006715 -15.2625069315 -6.30E-10
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000029729 -0.0000029729
+ Core density on regular grids: 7.9999518880 -0.0000481120
+ Total charge density on r-space grids: -0.0000510849
+ Total charge density g-space grids: -0.0000510849
+
+ Overlap energy of the core charge distribution: 0.00015299305988
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.99927757771971
+ Hartree energy: 13.85611433810344
+ Exchange-correlation energy: -3.08571622412604
+
+ Total energy: -15.26250693147708
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262506932388607
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00096235 0.03300625 -0.02398955
+ 2 2 Cl -0.01118025 -0.02525671 0.04175192
+ SUM OF ATOMIC FORCES -0.01021790 0.00774954 0.01776236 0.02190804
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 83
+ TIME [fs] = 8.300000
+ CONSERVED QUANTITY [hartree] = -0.139347505097E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.319038904876E+02 -0.247752833549E+02
+ POTENTIAL ENERGY[hartree] = -0.152625069324E+02 -0.148160051338E+02
+ KINETIC ENERGY [hartree] = 0.295716935182E+00 0.498185466049E+00
+ TEMPERATURE [K] = 62253.274 104876.227
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00016636 -15.2633241727 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00012120 -15.2633241732 -4.67E-10
+ 3 DIIS/Diag. 0.14E-05 0.0 0.00007751 -15.2633241735 -2.57E-10
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000033225 -0.0000033225
+ Core density on regular grids: 7.9999515881 -0.0000484119
+ Total charge density on r-space grids: -0.0000517344
+ Total charge density g-space grids: -0.0000517344
+
+ Overlap energy of the core charge distribution: 0.00013984960579
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.99411476442396
+ Hartree energy: 13.85951435558237
+ Exchange-correlation energy: -3.08475752684439
+
+ Total energy: -15.26332417346634
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263324173845366
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00088852 0.03089471 -0.02236396
+ 2 2 Cl -0.01118740 -0.02178000 0.04030023
+ SUM OF ATOMIC FORCES -0.01029888 0.00911471 0.01793627 0.02260209
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 84
+ TIME [fs] = 8.400000
+ CONSERVED QUANTITY [hartree] = -0.139347508398E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.319560009840E+02 -0.248607680885E+02
+ POTENTIAL ENERGY[hartree] = -0.152633241738E+02 -0.148213303605E+02
+ KINETIC ENERGY [hartree] = 0.288164332376E+00 0.495685214458E+00
+ TEMPERATURE [K] = 60663.327 104349.883
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00013797 -15.2640724957 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009796 -15.2640724962 -4.39E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -8.0000035538 -0.0000035538
+ Core density on regular grids: 7.9999519350 -0.0000480650
+ Total charge density on r-space grids: -0.0000516187
+ Total charge density g-space grids: -0.0000516187
+
+ Overlap energy of the core charge distribution: 0.00012793599549
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.98913680250143
+ Hartree energy: 13.86282447173066
+ Exchange-correlation energy: -3.08382609016804
+
+ Total energy: -15.26407249617452
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264072496762406
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00081821 0.02889457 -0.02082267
+ 2 2 Cl -0.01119744 -0.01849789 0.03885691
+ SUM OF ATOMIC FORCES -0.01037923 0.01039668 0.01803424 0.02326055
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 85
+ TIME [fs] = 8.500000
+ CONSERVED QUANTITY [hartree] = -0.139347508438E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.319566295150E+02 -0.249442488112E+02
+ POTENTIAL ENERGY[hartree] = -0.152640724968E+02 -0.148265390915E+02
+ KINETIC ENERGY [hartree] = 0.280905312036E+00 0.493158392076E+00
+ TEMPERATURE [K] = 59135.184 103817.945
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00055278 -15.2647606504 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00034093 -15.2647606650 -1.46E-08
+ 3 DIIS/Diag. 0.25E-05 0.0 0.00021229 -15.2647606738 -8.83E-09
+ 4 DIIS/Diag. 0.12E-05 0.0 0.00001105 -15.2647606873 -1.34E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000036559 -0.0000036559
+ Core density on regular grids: 7.9999516817 -0.0000483183
+ Total charge density on r-space grids: -0.0000519742
+ Total charge density g-space grids: -0.0000519742
+
+ Overlap energy of the core charge distribution: 0.00011712749324
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.98432887945220
+ Hartree energy: 13.86604577341581
+ Exchange-correlation energy: -3.08291685138189
+
+ Total energy: -15.26476068725470
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264760687234711
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00074966 0.02699154 -0.01935925
+ 2 2 Cl -0.01120743 -0.01540300 0.03741860
+ SUM OF ATOMIC FORCES -0.01045777 0.01158854 0.01805935 0.02387047
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 86
+ TIME [fs] = 8.600000
+ CONSERVED QUANTITY [hartree] = -0.139347548176E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.325840418811E+02 -0.250330836143E+02
+ POTENTIAL ENERGY[hartree] = -0.152647606872E+02 -0.148316346914E+02
+ KINETIC ENERGY [hartree] = 0.273925522757E+00 0.490609172666E+00
+ TEMPERATURE [K] = 57665.824 103281.293
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00114186 -15.2653848661 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00069100 -15.2653849230 -5.69E-08
+ 3 DIIS/Diag. 0.25E-05 0.0 0.00041899 -15.2653849575 -3.45E-08
+ 4 DIIS/Diag. 0.28E-05 0.0 0.00001452 -15.2653850100 -5.24E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000036382 -0.0000036382
+ Core density on regular grids: 7.9999521813 -0.0000478187
+ Total charge density on r-space grids: -0.0000514569
+ Total charge density g-space grids: -0.0000514569
+
+ Overlap energy of the core charge distribution: 0.00010731300345
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.97970187711266
+ Hartree energy: 13.86918246710344
+ Exchange-correlation energy: -3.08204105096180
+
+ Total energy: -15.26538500997631
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265385009931475
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00068598 0.02519564 -0.01797280
+ 2 2 Cl -0.01122207 -0.01250888 0.03598662
+ SUM OF ATOMIC FORCES -0.01053609 0.01268675 0.01801382 0.02442254
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 87
+ TIME [fs] = 8.700000
+ CONSERVED QUANTITY [hartree] = -0.139347547368E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.325712877213E+02 -0.251197296386E+02
+ POTENTIAL ENERGY[hartree] = -0.152653850099E+02 -0.148366203273E+02
+ KINETIC ENERGY [hartree] = 0.267211138934E+00 0.488041379175E+00
+ TEMPERATURE [K] = 56252.336 102740.730
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00074405 -15.2659534212 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00045006 -15.2659534470 -2.58E-08
+ 3 DIIS/Diag. 0.37E-05 0.0 0.00027360 -15.2659534625 -1.55E-08
+ 4 DIIS/Diag. 0.27E-05 0.0 0.00000834 -15.2659534860 -2.35E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000035095 -0.0000035095
+ Core density on regular grids: 7.9999523372 -0.0000476628
+ Total charge density on r-space grids: -0.0000511723
+ Total charge density g-space grids: -0.0000511723
+
+ Overlap energy of the core charge distribution: 0.00009839347264
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.97523623156806
+ Hartree energy: 13.87223845846328
+ Exchange-correlation energy: -3.08119095328660
+
+ Total energy: -15.26595348601669
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265953485998487
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00062508 0.02349214 -0.01665575
+ 2 2 Cl -0.01123900 -0.00980599 0.03455480
+ SUM OF ATOMIC FORCES -0.01061391 0.01368615 0.01789905 0.02490666
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 88
+ TIME [fs] = 8.800000
+ CONSERVED QUANTITY [hartree] = -0.139347545438E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.325408147060E+02 -0.252040601507E+02
+ POTENTIAL ENERGY[hartree] = -0.152659534860E+02 -0.148414991132E+02
+ KINETIC ENERGY [hartree] = 0.260748878196E+00 0.485458509845E+00
+ TEMPERATURE [K] = 54891.923 102196.993
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00025452 -15.2664698397 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00015445 -15.2664698423 -2.61E-09
+ 3 DIIS/Diag. 0.17E-05 0.0 0.00009386 -15.2664698439 -1.54E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000032827 -0.0000032827
+ Core density on regular grids: 7.9999522312 -0.0000477688
+ Total charge density on r-space grids: -0.0000510514
+ Total charge density g-space grids: -0.0000510514
+
+ Overlap energy of the core charge distribution: 0.00009028049634
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.97092569022765
+ Hartree energy: 13.87521481671510
+ Exchange-correlation energy: -3.08036501507988
+
+ Total energy: -15.26646984387484
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266469846183590
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00056720 0.02187631 -0.01540535
+ 2 2 Cl -0.01125790 -0.00729258 0.03312405
+ SUM OF ATOMIC FORCES -0.01069070 0.01458373 0.01771870 0.02531657
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 89
+ TIME [fs] = 8.900000
+ CONSERVED QUANTITY [hartree] = -0.139347542110E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.324882784411E+02 -0.252859053000E+02
+ POTENTIAL ENERGY[hartree] = -0.152664698462E+02 -0.148462740652E+02
+ KINETIC ENERGY [hartree] = 0.254525908460E+00 0.482863761515E+00
+ TEMPERATURE [K] = 53581.886 101650.756
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00011390 -15.2669377384 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00007854 -15.2669377391 -6.76E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -8.0000029663 -0.0000029663
+ Core density on regular grids: 7.9999520099 -0.0000479901
+ Total charge density on r-space grids: -0.0000509564
+ Total charge density g-space grids: -0.0000509564
+
+ Overlap energy of the core charge distribution: 0.00008289509276
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.96676027375536
+ Hartree energy: 13.87811636004502
+ Exchange-correlation energy: -3.07956165175182
+
+ Total energy: -15.26693773909275
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266937740030468
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00051189 0.02034233 -0.01421678
+ 2 2 Cl -0.01127856 -0.00496491 0.03169217
+ SUM OF ATOMIC FORCES -0.01076668 0.01537742 0.01747539 0.02564714
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 90
+ TIME [fs] = 9.000000
+ CONSERVED QUANTITY [hartree] = -0.139347538602E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.324328781198E+02 -0.253653161091E+02
+ POTENTIAL ENERGY[hartree] = -0.152669377400E+02 -0.148509481061E+02
+ KINETIC ENERGY [hartree] = 0.248529946266E+00 0.480260052457E+00
+ TEMPERATURE [K] = 52319.638 101102.633
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00016154 -15.2673605797 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00010639 -15.2673605799 -2.58E-10
+ 3 DIIS/Diag. 0.76E-06 0.0 0.00006613 -15.2673605801 -1.49E-10
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000025774 -0.0000025774
+ Core density on regular grids: 7.9999518831 -0.0000481169
+ Total charge density on r-space grids: -0.0000506943
+ Total charge density g-space grids: -0.0000506943
+
+ Overlap energy of the core charge distribution: 0.00007616662660
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.96273882313018
+ Hartree energy: 13.88094320048078
+ Exchange-correlation energy: -3.07878315407459
+
+ Total energy: -15.26736058007110
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267360580293342
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00045911 0.01888630 -0.01308724
+ 2 2 Cl -0.01130104 -0.00282042 0.03025907
+ SUM OF ATOMIC FORCES -0.01084193 0.01606588 0.01717183 0.02589463
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 91
+ TIME [fs] = 9.100000
+ CONSERVED QUANTITY [hartree] = -0.139347535961E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.323911933641E+02 -0.254425235515E+02
+ POTENTIAL ENERGY[hartree] = -0.152673605803E+02 -0.148555240673E+02
+ KINETIC ENERGY [hartree] = 0.242749265740E+00 0.477650043812E+00
+ TEMPERATURE [K] = 51102.709 100553.183
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00010702 -15.2677416923 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00007830 -15.2677416927 -4.48E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -8.0000021228 -0.0000021228
+ Core density on regular grids: 7.9999518748 -0.0000481252
+ Total charge density on r-space grids: -0.0000502480
+ Total charge density g-space grids: -0.0000502480
+
+ Overlap energy of the core charge distribution: 0.00007003186257
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.95884248415780
+ Hartree energy: 13.88370450602066
+ Exchange-correlation energy: -3.07802309850540
+
+ Total energy: -15.26774169269843
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267741693254081
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00040867 0.01750305 -0.01201275
+ 2 2 Cl -0.01132521 -0.00085471 0.02882319
+ SUM OF ATOMIC FORCES -0.01091654 0.01664834 0.01681044 0.02605626
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 92
+ TIME [fs] = 9.200000
+ CONSERVED QUANTITY [hartree] = -0.139347536424E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.323984915908E+02 -0.255181318997E+02
+ POTENTIAL ENERGY[hartree] = -0.152677416933E+02 -0.148600046937E+02
+ KINETIC ENERGY [hartree] = 0.237172705886E+00 0.475036159704E+00
+ TEMPERATURE [K] = 49928.752 100002.917
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00015708 -15.2680833502 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009425 -15.2680833504 -1.47E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -8.0000016159 -0.0000016159
+ Core density on regular grids: 7.9999522397 -0.0000477603
+ Total charge density on r-space grids: -0.0000493762
+ Total charge density g-space grids: -0.0000493762
+
+ Overlap energy of the core charge distribution: 0.00006443413342
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.95509077939919
+ Hartree energy: 13.88638482416927
+ Exchange-correlation energy: -3.07728777185942
+
+ Total energy: -15.26808335039161
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268083350597976
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00036043 0.01618938 -0.01099107
+ 2 2 Cl -0.01135073 0.00093573 0.02738647
+ SUM OF ATOMIC FORCES -0.01099030 0.01712511 0.01639540 0.02613169
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 93
+ TIME [fs] = 9.300000
+ CONSERVED QUANTITY [hartree] = -0.139347533565E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.323533519638E+02 -0.255916288897E+02
+ POTENTIAL ENERGY[hartree] = -0.152680833506E+02 -0.148643926362E+02
+ KINETIC ENERGY [hartree] = 0.231789672700E+00 0.472420606080E+00
+ TEMPERATURE [K] = 48795.535 99452.300
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00010113 -15.2683889164 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00007482 -15.2683889170 -5.83E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -8.0000010694 -0.0000010694
+ Core density on regular grids: 7.9999520683 -0.0000479317
+ Total charge density on r-space grids: -0.0000490010
+ Total charge density g-space grids: -0.0000490010
+
+ Overlap energy of the core charge distribution: 0.00005932260679
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.95144129040681
+ Hartree energy: 13.88901419181623
+ Exchange-correlation energy: -3.07656810558228
+
+ Total energy: -15.26838891698652
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268388917651073
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00031435 0.01493978 -0.01001772
+ 2 2 Cl -0.01137777 0.00255691 0.02594663
+ SUM OF ATOMIC FORCES -0.01106342 0.01749669 0.01592891 0.02612017
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 94
+ TIME [fs] = 9.400000
+ CONSERVED QUANTITY [hartree] = -0.139347533783E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.323568012203E+02 -0.256635988081E+02
+ POTENTIAL ENERGY[hartree] = -0.152683889177E+02 -0.148686904690E+02
+ KINETIC ENERGY [hartree] = 0.226590121092E+00 0.469805388155E+00
+ TEMPERATURE [K] = 47700.944 98901.754
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00005421 -15.2686607598 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -8.0000004956 -0.0000004956
+ Core density on regular grids: 7.9999526363 -0.0000473637
+ Total charge density on r-space grids: -0.0000478593
+ Total charge density g-space grids: -0.0000478593
+
+ Overlap energy of the core charge distribution: 0.00005465164010
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.94795327482814
+ Hartree energy: 13.89154348308944
+ Exchange-correlation energy: -3.07587655310367
+
+ Total energy: -15.26866075978007
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268660760352926
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00026995 0.01375296 -0.00909256
+ 2 2 Cl -0.01140578 0.00401165 0.02450676
+ SUM OF ATOMIC FORCES -0.01113583 0.01776461 0.01541420 0.02602279
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 95
+ TIME [fs] = 9.500000
+ CONSERVED QUANTITY [hartree] = -0.139347535094E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.06 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.323774998729E+02 -0.257342714509E+02
+ POTENTIAL ENERGY[hartree] = -0.152686607604E+02 -0.148729006826E+02
+ KINETIC ENERGY [hartree] = 0.221564560378E+00 0.467192326810E+00
+ TEMPERATURE [K] = 46642.981 98351.662
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00043687 -15.2689007284 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00029162 -15.2689007322 -3.86E-09
+ 3 DIIS/Diag. 0.12E-04 0.0 0.00018635 -15.2689007340 -1.79E-09
+ 4 DIIS/Diag. 0.93E-06 0.0 0.00000573 -15.2689007366 -2.59E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999999084 0.0000000916
+ Core density on regular grids: 7.9999526218 -0.0000473782
+ Total charge density on r-space grids: -0.0000472865
+ Total charge density g-space grids: -0.0000472865
+
+ Overlap energy of the core charge distribution: 0.00005038021036
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.94452013596823
+ Hartree energy: 13.89405684887295
+ Exchange-correlation energy: -3.07519248542973
+
+ Total energy: -15.26890073661225
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268900736608025
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00022793 0.01262265 -0.00820949
+ 2 2 Cl -0.01143577 0.00530889 0.02306428
+ SUM OF ATOMIC FORCES -0.01120784 0.01793154 0.01485479 0.02584223
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 96
+ TIME [fs] = 9.600000
+ CONSERVED QUANTITY [hartree] = -0.139347532133E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.323307527515E+02 -0.258029847978E+02
+ POTENTIAL ENERGY[hartree] = -0.152689007366E+02 -0.148770256832E+02
+ KINETIC ENERGY [hartree] = 0.216704020396E+00 0.464583073618E+00
+ TEMPERATURE [K] = 45619.757 97802.371
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00051098 -15.2691138787 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00031593 -15.2691138938 -1.51E-08
+ 3 DIIS/Diag. 0.74E-05 0.0 0.00019673 -15.2691139027 -8.95E-09
+ 4 DIIS/Diag. 0.15E-05 0.0 0.00000607 -15.2691139163 -1.35E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999993119 0.0000006881
+ Core density on regular grids: 7.9999525874 -0.0000474126
+ Total charge density on r-space grids: -0.0000467246
+ Total charge density g-space grids: -0.0000467246
+
+ Overlap energy of the core charge distribution: 0.00004647141227
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.94121400266109
+ Hartree energy: 13.89648887665891
+ Exchange-correlation energy: -3.07452765078528
+
+ Total energy: -15.26911391628708
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269113916290177
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00018810 0.01153952 -0.00736633
+ 2 2 Cl -0.01146816 0.00645998 0.02162006
+ SUM OF ATOMIC FORCES -0.01128007 0.01799951 0.01425373 0.02558107
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 97
+ TIME [fs] = 9.700000
+ CONSERVED QUANTITY [hartree] = -0.139347553939E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.326750440566E+02 -0.258738307695E+02
+ POTENTIAL ENERGY[hartree] = -0.152691139163E+02 -0.148810678299E+02
+ KINETIC ENERGY [hartree] = 0.211999967412E+00 0.461979124069E+00
+ TEMPERATURE [K] = 44629.477 97254.197
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00103405 -15.2692974107 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00063641 -15.2692974664 -5.56E-08
+ 3 DIIS/Diag. 0.38E-05 0.0 0.00039474 -15.2692975001 -3.37E-08
+ 4 DIIS/Diag. 0.30E-05 0.0 0.00000123 -15.2692975514 -5.13E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999987130 0.0000012870
+ Core density on regular grids: 7.9999527303 -0.0000472697
+ Total charge density on r-space grids: -0.0000459828
+ Total charge density g-space grids: -0.0000459828
+
+ Overlap energy of the core charge distribution: 0.00004289201435
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.93801513478698
+ Hartree energy: 13.89886299191259
+ Exchange-correlation energy: -3.07388295385811
+
+ Total energy: -15.26929755137825
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269297551375381
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00014923 0.01051680 -0.00656523
+ 2 2 Cl -0.01150014 0.00745498 0.02017897
+ SUM OF ATOMIC FORCES -0.01135091 0.01797177 0.01361374 0.02524206
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 98
+ TIME [fs] = 9.800000
+ CONSERVED QUANTITY [hartree] = -0.139347551873E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.326424192113E+02 -0.259428979985E+02
+ POTENTIAL ENERGY[hartree] = -0.152692975514E+02 -0.148850293577E+02
+ KINETIC ENERGY [hartree] = 0.207444453865E+00 0.459381831516E+00
+ TEMPERATURE [K] = 43670.466 96707.424
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00073431 -15.2694560657 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00044115 -15.2694560923 -2.66E-08
+ 3 DIIS/Diag. 0.27E-05 0.0 0.00026831 -15.2694561085 -1.61E-08
+ 4 DIIS/Diag. 0.24E-05 0.0 0.00001675 -15.2694561330 -2.45E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999981224 0.0000018776
+ Core density on regular grids: 7.9999526769 -0.0000473231
+ Total charge density on r-space grids: -0.0000454455
+ Total charge density g-space grids: -0.0000454455
+
+ Overlap energy of the core charge distribution: 0.00003961206366
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.93491829742444
+ Hartree energy: 13.90117767010259
+ Exchange-correlation energy: -3.07325609635000
+
+ Total energy: -15.26945613299338
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269456132945711
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00011193 0.00954299 -0.00580106
+ 2 2 Cl -0.01153304 0.00830816 0.01873944
+ SUM OF ATOMIC FORCES -0.01142111 0.01785115 0.01293838 0.02482956
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 99
+ TIME [fs] = 9.900000
+ CONSERVED QUANTITY [hartree] = -0.139347550459E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.326200984879E+02 -0.260103444681E+02
+ POTENTIAL ENERGY[hartree] = -0.152694561329E+02 -0.148889124564E+02
+ KINETIC ENERGY [hartree] = 0.203030060286E+00 0.456792419686E+00
+ TEMPERATURE [K] = 42741.164 96162.310
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00022461 -15.2695914105 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00013657 -15.2695914129 -2.40E-09
+ 3 DIIS/Diag. 0.16E-05 0.0 0.00008300 -15.2695914143 -1.43E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999975473 0.0000024527
+ Core density on regular grids: 7.9999529885 -0.0000470115
+ Total charge density on r-space grids: -0.0000445588
+ Total charge density g-space grids: -0.0000445588
+
+ Overlap energy of the core charge distribution: 0.00003660453924
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.93191532486074
+ Hartree energy: 13.90343718301981
+ Exchange-correlation energy: -3.07264491050739
+
+ Total energy: -15.26959141432167
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269591416471144
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00007602 0.00861574 -0.00507259
+ 2 2 Cl -0.01156721 0.00902587 0.01730302
+ SUM OF ATOMIC FORCES -0.01149119 0.01764161 0.01223044 0.02434866
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 100
+ TIME [fs] = 10.000000
+ CONSERVED QUANTITY [hartree] = -0.139347548800E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325938956313E+02 -0.260761799797E+02
+ POTENTIAL ENERGY[hartree] = -0.152695914165E+02 -0.148927192460E+02
+ KINETIC ENERGY [hartree] = 0.198749750025E+00 0.454211992989E+00
+ TEMPERATURE [K] = 41840.088 95619.088
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00008194 -15.2697053718 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999969945 0.0000030055
+ Core density on regular grids: 7.9999524645 -0.0000475355
+ Total charge density on r-space grids: -0.0000445300
+ Total charge density g-space grids: -0.0000445300
+
+ Overlap energy of the core charge distribution: 0.00003384504357
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.92898229766937
+ Hartree energy: 13.90565662569640
+ Exchange-correlation energy: -3.07204252393721
+
+ Total energy: -15.26970537176194
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269705372906937
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00004157 0.00773188 -0.00437702
+ 2 2 Cl -0.01160280 0.00961502 0.01587021
+ SUM OF ATOMIC FORCES -0.01156123 0.01734691 0.01149319 0.02380485
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 101
+ TIME [fs] = 10.100000
+ CONSERVED QUANTITY [hartree] = -0.139347549379E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.326030324239E+02 -0.261408022811E+02
+ POTENTIAL ENERGY[hartree] = -0.152697053729E+02 -0.148964517819E+02
+ KINETIC ENERGY [hartree] = 0.194596910974E+00 0.451641546632E+00
+ TEMPERATURE [K] = 40965.847 95077.967
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00016895 -15.2697992004 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008418 -15.2697992008 -4.04E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999964690 0.0000035310
+ Core density on regular grids: 7.9999528593 -0.0000471407
+ Total charge density on r-space grids: -0.0000436097
+ Total charge density g-space grids: -0.0000436097
+
+ Overlap energy of the core charge distribution: 0.00003131152895
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.92619042526686
+ Hartree energy: 13.90778531491468
+ Exchange-correlation energy: -3.07147063628220
+
+ Total energy: -15.26979920080578
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269799201335347
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00000850 0.00689052 -0.00371376
+ 2 2 Cl -0.01163890 0.01008078 0.01444361
+ SUM OF ATOMIC FORCES -0.01163040 0.01697131 0.01072985 0.02320390
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 102
+ TIME [fs] = 10.200000
+ CONSERVED QUANTITY [hartree] = -0.139347548010E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325814244263E+02 -0.262039456355E+02
+ POTENTIAL ENERGY[hartree] = -0.152697992013E+02 -0.149001120507E+02
+ KINETIC ENERGY [hartree] = 0.190565344113E+00 0.449081976019E+00
+ TEMPERATURE [K] = 40117.136 94539.135
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00021611 -15.2698745549 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00004149 -15.2698745563 -1.41E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999959669 0.0000040331
+ Core density on regular grids: 7.9999529833 -0.0000470167
+ Total charge density on r-space grids: -0.0000429835
+ Total charge density g-space grids: -0.0000429835
+
+ Overlap energy of the core charge distribution: 0.00002898405424
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.92342261452156
+ Hartree energy: 13.90990713877123
+ Exchange-correlation energy: -3.07089767740150
+
+ Total energy: -15.26987455628853
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269874557935838
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00002348 0.00608762 -0.00307988
+ 2 2 Cl -0.01167557 0.01043169 0.01302325
+ SUM OF ATOMIC FORCES -0.01169904 0.01651931 0.00994336 0.02255273
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 103
+ TIME [fs] = 10.300000
+ CONSERVED QUANTITY [hartree] = -0.139347546170E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325523665597E+02 -0.262655807901E+02
+ POTENTIAL ENERGY[hartree] = -0.152698745579E+02 -0.149037019780E+02
+ KINETIC ENERGY [hartree] = 0.186649230610E+00 0.446534085287E+00
+ TEMPERATURE [K] = 39292.730 94002.762
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00018105 -15.2699331751 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00007175 -15.2699331760 -9.42E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999954983 0.0000045017
+ Core density on regular grids: 7.9999530979 -0.0000469021
+ Total charge density on r-space grids: -0.0000424004
+ Total charge density g-space grids: -0.0000424004
+
+ Overlap energy of the core charge distribution: 0.00002684456892
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.92080420522407
+ Hartree energy: 13.91192528805831
+ Exchange-correlation energy: -3.07035389765083
+
+ Total energy: -15.26993317603360
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269933177119469
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00005395 0.00532294 -0.00247514
+ 2 2 Cl -0.01171310 0.01067278 0.01161182
+ SUM OF ATOMIC FORCES -0.01176705 0.01599572 0.00913669 0.02185877
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 104
+ TIME [fs] = 10.400000
+ CONSERVED QUANTITY [hartree] = -0.139347547114E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325672864153E+02 -0.263261741134E+02
+ POTENTIAL ENERGY[hartree] = -0.152699331771E+02 -0.149072234318E+02
+ KINETIC ENERGY [hartree] = 0.182843112876E+00 0.443998595168E+00
+ TEMPERATURE [K] = 38491.480 93469.000
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00025723 -15.2699758464 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00004178 -15.2699758486 -2.13E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999950641 0.0000049359
+ Core density on regular grids: 7.9999531227 -0.0000468773
+ Total charge density on r-space grids: -0.0000419414
+ Total charge density g-space grids: -0.0000419414
+
+ Overlap energy of the core charge distribution: 0.00002487672050
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.91817735856961
+ Hartree energy: 13.91396277145065
+ Exchange-correlation energy: -3.06980523907135
+
+ Total energy: -15.26997584856465
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269975850961778
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00008377 0.00459263 -0.00189661
+ 2 2 Cl -0.01175095 0.01081216 0.01020904
+ SUM OF ATOMIC FORCES -0.01183472 0.01540478 0.00831243 0.02112970
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 105
+ TIME [fs] = 10.500000
+ CONSERVED QUANTITY [hartree] = -0.139347545625E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325437622403E+02 -0.263853892384E+02
+ POTENTIAL ENERGY[hartree] = -0.152699758510E+02 -0.149106782168E+02
+ KINETIC ENERGY [hartree] = 0.179141872782E+00 0.441476150193E+00
+ TEMPERATURE [K] = 37712.308 92937.984
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00023903 -15.2700044112 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009454 -15.2700044131 -1.92E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999946632 0.0000053368
+ Core density on regular grids: 7.9999531255 -0.0000468745
+ Total charge density on r-space grids: -0.0000415377
+ Total charge density g-space grids: -0.0000415377
+
+ Overlap energy of the core charge distribution: 0.00002306568334
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.91572454808279
+ Hartree energy: 13.91587419353226
+ Exchange-correlation energy: -3.06929060421079
+
+ Total energy: -15.27000441314646
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.270004415269508
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00011187 0.00389499 -0.00134312
+ 2 2 Cl -0.01179040 0.01085682 0.00881700
+ SUM OF ATOMIC FORCES -0.01190227 0.01475181 0.00747389 0.02037496
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 106
+ TIME [fs] = 10.600000
+ CONSERVED QUANTITY [hartree] = -0.139347547958E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325806078418E+02 -0.264438346970E+02
+ POTENTIAL ENERGY[hartree] = -0.152700044153E+02 -0.149140680866E+02
+ KINETIC ENERGY [hartree] = 0.175540696093E+00 0.438967325154E+00
+ TEMPERATURE [K] = 36954.201 92409.835
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00031666 -15.2700192483 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00004758 -15.2700192525 -4.12E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999942894 0.0000057106
+ Core density on regular grids: 7.9999532125 -0.0000467875
+ Total charge density on r-space grids: -0.0000410768
+ Total charge density g-space grids: -0.0000410768
+
+ Overlap energy of the core charge distribution: 0.00002139800573
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.91322881601342
+ Hartree energy: 13.91783058815380
+ Exchange-correlation energy: -3.06876443840568
+
+ Total energy: -15.27001925246680
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.270019256908522
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00013989 0.00323016 -0.00081451
+ 2 2 Cl -0.01182938 0.01081135 0.00743784
+ SUM OF ATOMIC FORCES -0.01196927 0.01404150 0.00662333 0.01960346
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 107
+ TIME [fs] = 10.700000
+ CONSERVED QUANTITY [hartree] = -0.139347546534E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325581246631E+02 -0.265009775939E+02
+ POTENTIAL ENERGY[hartree] = -0.152700192569E+02 -0.149173947330E+02
+ KINETIC ENERGY [hartree] = 0.172035086521E+00 0.436472631335E+00
+ TEMPERATURE [K] = 36216.213 91884.661
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00029783 -15.2700220870 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00010612 -15.2700220920 -4.98E-09
+ 3 DIIS/Diag. 0.90E-05 0.0 0.00005308 -15.2700220943 -2.27E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999939509 0.0000060491
+ Core density on regular grids: 7.9999532971 -0.0000467029
+ Total charge density on r-space grids: -0.0000406538
+ Total charge density g-space grids: -0.0000406538
+
+ Overlap energy of the core charge distribution: 0.00001986147329
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.91090572386497
+ Hartree energy: 13.91965981425530
+ Exchange-correlation energy: -3.06827187762099
+
+ Total energy: -15.27002209426150
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.270022097562766
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00016581 0.00259722 -0.00031044
+ 2 2 Cl -0.01187055 0.01068198 0.00607444
+ SUM OF ATOMIC FORCES -0.01203636 0.01327920 0.00576400 0.01882644
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 108
+ TIME [fs] = 10.800000
+ CONSERVED QUANTITY [hartree] = -0.139347547653E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325757878399E+02 -0.265572258369E+02
+ POTENTIAL ENERGY[hartree] = -0.152700220976E+02 -0.149206598012E+02
+ KINETIC ENERGY [hartree] = 0.168620852925E+00 0.433992522276E+00
+ TEMPERATURE [K] = 35497.460 91362.557
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00025820 -15.2700139824 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00003946 -15.2700139864 -3.93E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999936512 0.0000063488
+ Core density on regular grids: 7.9999533715 -0.0000466285
+ Total charge density on r-space grids: -0.0000402797
+ Total charge density g-space grids: -0.0000402797
+
+ Overlap energy of the core charge distribution: 0.00001844498698
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.90857269893009
+ Hartree energy: 13.92150589102510
+ Exchange-correlation energy: -3.06777540508442
+
+ Total energy: -15.27001398637629
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.270013990436617
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00019171 0.00199174 0.00017282
+ 2 2 Cl -0.01191153 0.01047693 0.00472469
+ SUM OF ATOMIC FORCES -0.01210324 0.01246867 0.00489751 0.01805385
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 109
+ TIME [fs] = 10.900000
+ CONSERVED QUANTITY [hartree] = -0.139347551865E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.326422979722E+02 -0.266130521867E+02
+ POTENTIAL ENERGY[hartree] = -0.152700139904E+02 -0.149238648855E+02
+ KINETIC ENERGY [hartree] = 0.165294046262E+00 0.431527398643E+00
+ TEMPERATURE [K] = 34797.113 90843.608
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00017877 -15.2699949257 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00005604 -15.2699949293 -3.56E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999933824 0.0000066176
+ Core density on regular grids: 7.9999531732 -0.0000468268
+ Total charge density on r-space grids: -0.0000402091
+ Total charge density g-space grids: -0.0000402091
+
+ Overlap energy of the core charge distribution: 0.00001713845429
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.90639302667835
+ Hartree energy: 13.92323874659690
+ Exchange-correlation energy: -3.06730822475963
+
+ Total energy: -15.26999492926415
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269994932785901
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00021519 0.00141557 0.00063330
+ 2 2 Cl -0.01195405 0.01020055 0.00339412
+ SUM OF ATOMIC FORCES -0.01216924 0.01161612 0.00402742 0.01729869
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 110
+ TIME [fs] = 11.000000
+ CONSERVED QUANTITY [hartree] = -0.139347549811E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.326098534623E+02 -0.266675685620E+02
+ POTENTIAL ENERGY[hartree] = -0.152699949328E+02 -0.149270115223E+02
+ KINETIC ENERGY [hartree] = 0.162050966914E+00 0.429077612900E+00
+ TEMPERATURE [K] = 34114.391 90327.888
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00025245 -15.2699681397 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009063 -15.2699681481 -8.42E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999931444 0.0000068556
+ Core density on regular grids: 7.9999529793 -0.0000470207
+ Total charge density on r-space grids: -0.0000401651
+ Total charge density g-space grids: -0.0000401651
+
+ Overlap energy of the core charge distribution: 0.00001593269132
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.90416138263725
+ Hartree energy: 13.92501891791788
+ Exchange-correlation energy: -3.06682876509061
+
+ Total energy: -15.26996814807822
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269968156710259
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00024018 0.00086631 0.00107668
+ 2 2 Cl -0.01199344 0.00985863 0.00207844
+ SUM OF ATOMIC FORCES -0.01223363 0.01072494 0.00315511 0.01657228
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 111
+ TIME [fs] = 11.100000
+ CONSERVED QUANTITY [hartree] = -0.139347565067E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.328507300768E+02 -0.267232727198E+02
+ POTENTIAL ENERGY[hartree] = -0.152699681567E+02 -0.149301012217E+02
+ KINETIC ENERGY [hartree] = 0.158888149692E+00 0.426643473591E+00
+ TEMPERATURE [K] = 33448.566 89815.462
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00028091 -15.2699310457 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00017218 -15.2699310617 -1.60E-08
+ 3 DIIS/Diag. 0.19E-04 0.0 0.00010663 -15.2699310692 -7.46E-09
+ 4 DIIS/Diag. 0.14E-05 0.0 0.00000806 -15.2699310799 -1.08E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999929245 0.0000070755
+ Core density on regular grids: 7.9999528941 -0.0000471059
+ Total charge density on r-space grids: -0.0000400304
+ Total charge density g-space grids: -0.0000400304
+
+ Overlap energy of the core charge distribution: 0.00001481933547
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.90208956903092
+ Hartree energy: 13.92667930211322
+ Exchange-correlation energy: -3.06637915416205
+
+ Total energy: -15.26993107991651
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269931079909227
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00026225 0.00034080 0.00149844
+ 2 2 Cl -0.01203690 0.00946036 0.00078554
+ SUM OF ATOMIC FORCES -0.01229916 0.00980116 0.00228398 0.01589178
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 112
+ TIME [fs] = 11.200000
+ CONSERVED QUANTITY [hartree] = -0.139347563800E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.328307299679E+02 -0.267778035880E+02
+ POTENTIAL ENERGY[hartree] = -0.152699310799E+02 -0.149331354169E+02
+ KINETIC ENERGY [hartree] = 0.155802330559E+00 0.424225249100E+00
+ TEMPERATURE [K] = 32798.951 89306.386
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00025819 -15.2698868173 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00012546 -15.2698868277 -1.04E-08
+ 3 DIIS/Diag. 0.16E-04 0.0 0.00007616 -15.2698868325 -4.79E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999927405 0.0000072595
+ Core density on regular grids: 7.9999527259 -0.0000472741
+ Total charge density on r-space grids: -0.0000400146
+ Total charge density g-space grids: -0.0000400146
+
+ Overlap energy of the core charge distribution: 0.00001379076688
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.90002289180368
+ Hartree energy: 13.92834396664770
+ Exchange-correlation energy: -3.06593186545375
+
+ Total energy: -15.26988683246956
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269886839387073
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00028424 -0.00016214 0.00190298
+ 2 2 Cl -0.01207959 0.00901088 -0.00048800
+ SUM OF ATOMIC FORCES -0.01236383 0.00884874 0.00141499 0.01526980
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 113
+ TIME [fs] = 11.300000
+ CONSERVED QUANTITY [hartree] = -0.139347569964E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.329280433537E+02 -0.268322304886E+02
+ POTENTIAL ENERGY[hartree] = -0.152698868394E+02 -0.149361155180E+02
+ KINETIC ENERGY [hartree] = 0.152790442243E+00 0.421823171163E+00
+ TEMPERATURE [K] = 32164.899 88800.709
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00008987 -15.2698346636 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999925787 0.0000074213
+ Core density on regular grids: 7.9999530332 -0.0000469668
+ Total charge density on r-space grids: -0.0000395456
+ Total charge density g-space grids: -0.0000395456
+
+ Overlap energy of the core charge distribution: 0.00001284003800
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.89811465344143
+ Hartree energy: 13.92988500748153
+ Exchange-correlation energy: -3.06551154834473
+
+ Total energy: -15.26983466361783
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269834665066798
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00030410 -0.00064132 0.00228904
+ 2 2 Cl -0.01212466 0.00851408 -0.00173686
+ SUM OF ATOMIC FORCES -0.01242876 0.00787276 0.00055218 0.01472275
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 114
+ TIME [fs] = 11.400000
+ CONSERVED QUANTITY [hartree] = -0.139347568884E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.329110019285E+02 -0.268855530451E+02
+ POTENTIAL ENERGY[hartree] = -0.152698346651E+02 -0.149390428789E+02
+ KINETIC ENERGY [hartree] = 0.149849611992E+00 0.419437438188E+00
+ TEMPERATURE [K] = 31545.806 88298.473
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00032151 -15.2697758846 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00004390 -15.2697758983 -1.37E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999924406 0.0000075594
+ Core density on regular grids: 7.9999529754 -0.0000470246
+ Total charge density on r-space grids: -0.0000394652
+ Total charge density g-space grids: -0.0000394652
+
+ Overlap energy of the core charge distribution: 0.00001196081014
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.89604695080379
+ Hartree energy: 13.93156311595922
+ Exchange-correlation energy: -3.06506230964443
+
+ Total energy: -15.26977589830534
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269775911711125
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00032696 -0.00110292 0.00266201
+ 2 2 Cl -0.01216553 0.00797925 -0.00296680
+ SUM OF ATOMIC FORCES -0.01249250 0.00687632 -0.00030479 0.01426321
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 115
+ TIME [fs] = 11.500000
+ CONSERVED QUANTITY [hartree] = -0.139347567899E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.328954496999E+02 -0.269378130160E+02
+ POTENTIAL ENERGY[hartree] = -0.152697759117E+02 -0.149419188183E+02
+ KINETIC ENERGY [hartree] = 0.146977113921E+00 0.417068217977E+00
+ TEMPERATURE [K] = 30941.098 87799.713
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00044151 -15.2697111114 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00006321 -15.2697111469 -3.55E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999923185 0.0000076815
+ Core density on regular grids: 7.9999531025 -0.0000468975
+ Total charge density on r-space grids: -0.0000392160
+ Total charge density g-space grids: -0.0000392160
+
+ Overlap energy of the core charge distribution: 0.00001114729676
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.89425532291213
+ Hartree energy: 13.93302294301939
+ Exchange-correlation energy: -3.06466494389942
+
+ Total energy: -15.26971114690521
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269711181177396
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00034399 -0.00153902 0.00301467
+ 2 2 Cl -0.01221268 0.00740489 -0.00416643
+ SUM OF ATOMIC FORCES -0.01255667 0.00586587 -0.00115176 0.01390701
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 116
+ TIME [fs] = 11.600000
+ CONSERVED QUANTITY [hartree] = -0.139347566926E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.328800817228E+02 -0.269890394704E+02
+ POTENTIAL ENERGY[hartree] = -0.152697111812E+02 -0.149447446146E+02
+ KINETIC ENERGY [hartree] = 0.144170419069E+00 0.414715650745E+00
+ TEMPERATURE [K] = 30350.242 87304.459
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00055333 -15.2696421933 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008450 -15.2696422703 -7.70E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999922103 0.0000077897
+ Core density on regular grids: 7.9999529563 -0.0000470437
+ Total charge density on r-space grids: -0.0000392540
+ Total charge density g-space grids: -0.0000392540
+
+ Overlap energy of the core charge distribution: 0.00001039421173
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.89227977425772
+ Hartree energy: 13.93463521847260
+ Exchange-correlation energy: -3.06423204099272
+
+ Total energy: -15.26964227028474
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269642344544373
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00036736 -0.00196090 0.00335667
+ 2 2 Cl -0.01225263 0.00680423 -0.00534570
+ SUM OF ATOMIC FORCES -0.01261999 0.00484333 -0.00198903 0.01366302
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 117
+ TIME [fs] = 11.700000
+ CONSERVED QUANTITY [hartree] = -0.139347579137E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.330728808983E+02 -0.270410381151E+02
+ POTENTIAL ENERGY[hartree] = -0.152696423445E+02 -0.149475215182E+02
+ KINETIC ENERGY [hartree] = 0.141427135635E+00 0.412379851471E+00
+ TEMPERATURE [K] = 29772.736 86812.735
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00060308 -15.2695670958 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00014446 -15.2695672498 -1.54E-07
+ 3 DIIS/Diag. 0.68E-04 0.0 0.00006339 -15.2695673171 -6.73E-08
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999921173 0.0000078827
+ Core density on regular grids: 7.9999525625 -0.0000474375
+ Total charge density on r-space grids: -0.0000395548
+ Total charge density g-space grids: -0.0000395548
+
+ Overlap energy of the core charge distribution: 0.00000969672367
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.89058742990143
+ Hartree energy: 13.93602261962709
+ Exchange-correlation energy: -3.06385144713907
+
+ Total energy: -15.26956731712096
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269567413011934
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00038330 -0.00235948 0.00368028
+ 2 2 Cl -0.01230030 0.00617410 -0.00649349
+ SUM OF ATOMIC FORCES -0.01268359 0.00381462 -0.00281321 0.01354027
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 118
+ TIME [fs] = 11.800000
+ CONSERVED QUANTITY [hartree] = -0.139347579551E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.330794207693E+02 -0.270922108494E+02
+ POTENTIAL ENERGY[hartree] = -0.152695674130E+02 -0.149502507207E+02
+ KINETIC ENERGY [hartree] = 0.138745007803E+00 0.410060912118E+00
+ TEMPERATURE [K] = 29208.104 86324.560
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00042898 -15.2694880183 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009370 -15.2694881139 -9.57E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999920441 0.0000079559
+ Core density on regular grids: 7.9999527239 -0.0000472761
+ Total charge density on r-space grids: -0.0000393201
+ Total charge density g-space grids: -0.0000393201
+
+ Overlap energy of the core charge distribution: 0.00000905041380
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.88874838737524
+ Hartree energy: 13.93753649490180
+ Exchange-correlation energy: -3.06344643040461
+
+ Total energy: -15.26948811394784
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269488205537773
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00040398 -0.00274514 0.00399480
+ 2 2 Cl -0.01234153 0.00552700 -0.00761905
+ SUM OF ATOMIC FORCES -0.01274550 0.00278187 -0.00362425 0.01353964
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 119
+ TIME [fs] = 11.900000
+ CONSERVED QUANTITY [hartree] = -0.139347581629E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.331122262928E+02 -0.271427992145E+02
+ POTENTIAL ENERGY[hartree] = -0.152694882055E+02 -0.149529333887E+02
+ KINETIC ENERGY [hartree] = 0.136121911392E+00 0.407758903708E+00
+ TEMPERATURE [K] = 28655.899 85839.949
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00037613 -15.2694041788 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009942 -15.2694042978 -1.19E-07
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999919782 0.0000080218
+ Core density on regular grids: 7.9999527845 -0.0000472155
+ Total charge density on r-space grids: -0.0000391938
+ Total charge density g-space grids: -0.0000391938
+
+ Overlap energy of the core charge distribution: 0.00000845123883
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.88718160113304
+ Hartree energy: 13.93882808826394
+ Exchange-correlation energy: -3.06308682216143
+
+ Total energy: -15.26940429775968
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269404410113737
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00041515 -0.00310449 0.00428751
+ 2 2 Cl -0.01239390 0.00485547 -0.00870682
+ SUM OF ATOMIC FORCES -0.01280904 0.00175097 -0.00441930 0.01366264
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 120
+ TIME [fs] = 12.000000
+ CONSERVED QUANTITY [hartree] = -0.139347577443E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.330461309136E+02 -0.271919936453E+02
+ POTENTIAL ENERGY[hartree] = -0.152694044101E+02 -0.149555706472E+02
+ KINETIC ENERGY [hartree] = 0.133555886194E+00 0.405473878562E+00
+ TEMPERATURE [K] = 28115.709 85358.914
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00055838 -15.2693172898 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00014870 -15.2693175432 -2.53E-07
+ 3 DIIS/Diag. 0.90E-04 0.0 0.00003315 -15.2693176526 -1.09E-07
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999919214 0.0000080786
+ Core density on regular grids: 7.9999526525 -0.0000473475
+ Total charge density on r-space grids: -0.0000392689
+ Total charge density g-space grids: -0.0000392689
+
+ Overlap energy of the core charge distribution: 0.00000789549638
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.88544339159310
+ Hartree energy: 13.94026795026115
+ Exchange-correlation energy: -3.06270127369658
+
+ Total energy: -15.26931765258001
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269317807732588
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00043504 -0.00345752 0.00457687
+ 2 2 Cl -0.01243574 0.00418006 -0.00977514
+ SUM OF ATOMIC FORCES -0.01287079 0.00072254 -0.00519826 0.01389968
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 121
+ TIME [fs] = 12.100000
+ CONSERVED QUANTITY [hartree] = -0.139347580789E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.330989702880E+02 -0.272408116341E+02
+ POTENTIAL ENERGY[hartree] = -0.152693178077E+02 -0.149581635989E+02
+ KINETIC ENERGY [hartree] = 0.131045037952E+00 0.403205871615E+00
+ TEMPERATURE [K] = 27587.134 84881.461
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00043934 -15.2692270952 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00011723 -15.2692272531 -1.58E-07
+ 3 DIIS/Diag. 0.71E-04 0.0 0.00001701 -15.2692273213 -6.82E-08
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999919092 0.0000080908
+ Core density on regular grids: 7.9999525999 -0.0000474001
+ Total charge density on r-space grids: -0.0000393093
+ Total charge density g-space grids: -0.0000393093
+
+ Overlap energy of the core charge distribution: 0.00000737979514
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.88386135611360
+ Hartree energy: 13.94157982382583
+ Exchange-correlation energy: -3.06234026481234
+
+ Total energy: -15.26922732131184
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269227417952823
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00045103 -0.00379243 0.00485153
+ 2 2 Cl -0.01248170 0.00349316 -0.01081093
+ SUM OF ATOMIC FORCES -0.01293273 -0.00029927 -0.00595940 0.01424287
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 122
+ TIME [fs] = 12.200000
+ CONSERVED QUANTITY [hartree] = -0.139347578745E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.330666995290E+02 -0.272885648136E+02
+ POTENTIAL ENERGY[hartree] = -0.152692274180E+02 -0.149607133024E+02
+ KINETIC ENERGY [hartree] = 0.128587519331E+00 0.400954901514E+00
+ TEMPERATURE [K] = 27069.786 84407.595
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00020705 -15.2691341164 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00005468 -15.2691341521 -3.57E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999918934 0.0000081066
+ Core density on regular grids: 7.9999532759 -0.0000467241
+ Total charge density on r-space grids: -0.0000386174
+ Total charge density g-space grids: -0.0000386174
+
+ Overlap energy of the core charge distribution: 0.00000690102654
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.88224855371327
+ Hartree energy: 13.94292301716436
+ Exchange-correlation energy: -3.06197700775170
+
+ Total energy: -15.26913415208159
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269134185697041
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00046834 -0.00411384 0.00511611
+ 2 2 Cl -0.01252581 0.00280340 -0.01181795
+ SUM OF ATOMIC FORCES -0.01299415 -0.00131044 -0.00670183 0.01467923
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 123
+ TIME [fs] = 12.300000
+ CONSERVED QUANTITY [hartree] = -0.139347577167E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.330417788464E+02 -0.273353389114E+02
+ POTENTIAL ENERGY[hartree] = -0.152691341857E+02 -0.149632207892E+02
+ KINETIC ENERGY [hartree] = 0.126181657189E+00 0.398720972699E+00
+ TEMPERATURE [K] = 26563.312 83937.317
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00019321 -15.2690383184 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00005257 -15.2690383488 -3.05E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999918862 0.0000081138
+ Core density on regular grids: 7.9999532070 -0.0000467930
+ Total charge density on r-space grids: -0.0000386791
+ Total charge density g-space grids: -0.0000386791
+
+ Overlap energy of the core charge distribution: 0.00000645633985
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.88075743409477
+ Hartree energy: 13.94416634013553
+ Exchange-correlation energy: -3.06163296318173
+
+ Total energy: -15.26903834884566
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269038377496141
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00048001 -0.00441716 0.00536574
+ 2 2 Cl -0.01257603 0.00210993 -0.01278943
+ SUM OF ATOMIC FORCES -0.01305604 -0.00230723 -0.00742369 0.01519522
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 124
+ TIME [fs] = 12.400000
+ CONSERVED QUANTITY [hartree] = -0.139347575306E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.330123903097E+02 -0.273811215840E+02
+ POTENTIAL ENERGY[hartree] = -0.152690383775E+02 -0.149656870601E+02
+ KINETIC ENERGY [hartree] = 0.123825877745E+00 0.396504076772E+00
+ TEMPERATURE [K] = 26067.382 83470.623
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00030214 -15.2689401598 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008241 -15.2689402322 -7.24E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999918802 0.0000081198
+ Core density on regular grids: 7.9999535103 -0.0000464897
+ Total charge density on r-space grids: -0.0000383700
+ Total charge density g-space grids: -0.0000383700
+
+ Overlap energy of the core charge distribution: 0.00000604311929
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.87921589860335
+ Hartree energy: 13.94545702180602
+ Exchange-correlation energy: -3.06128357949051
+
+ Total energy: -15.26894023219591
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268940300300567
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00049863 -0.00471276 0.00561074
+ 2 2 Cl -0.01261790 0.00142329 -0.01373601
+ SUM OF ATOMIC FORCES -0.01311653 -0.00328947 -0.00812527 0.01577606
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 125
+ TIME [fs] = 12.500000
+ CONSERVED QUANTITY [hartree] = -0.139347573474E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.329834638157E+02 -0.274259403218E+02
+ POTENTIAL ENERGY[hartree] = -0.152689403003E+02 -0.149681130860E+02
+ KINETIC ENERGY [hartree] = 0.121518651038E+00 0.394304193366E+00
+ TEMPERATURE [K] = 25581.673 83007.512
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00038870 -15.2688980416 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00011146 -15.2688981923 -1.51E-07
+ 3 DIIS/Diag. 0.68E-04 0.0 0.00005795 -15.2688982575 -6.52E-08
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999918901 0.0000081099
+ Core density on regular grids: 7.9999532707 -0.0000467293
+ Total charge density on r-space grids: -0.0000386194
+ Total charge density g-space grids: -0.0000386194
+
+ Overlap energy of the core charge distribution: 0.00000565896366
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.87781975396249
+ Hartree energy: 13.94658197056090
+ Exchange-correlation energy: -3.06097002473470
+
+ Total energy: -15.26889825748170
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268898349825793
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00051807 -0.00519729 0.00599744
+ 2 2 Cl -0.01265914 0.00094486 -0.01480234
+ SUM OF ATOMIC FORCES -0.01317722 -0.00425243 -0.00880489 0.01640879
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 126
+ TIME [fs] = 12.600000
+ CONSERVED QUANTITY [hartree] = -0.139348169514E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.423941922974E+02 -0.275447359724E+02
+ POTENTIAL ENERGY[hartree] = -0.152688983498E+02 -0.149705002706E+02
+ KINETIC ENERGY [hartree] = 0.119256899697E+00 0.392121278337E+00
+ TEMPERATURE [K] = 25105.537 82547.972
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00045852 -15.2687932798 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00026705 -15.2687933690 -8.91E-08
+ 3 DIIS/Diag. 0.51E-04 0.0 0.00016165 -15.2687934081 -3.91E-08
+ 4 DIIS/Diag. 0.23E-05 0.0 0.00000670 -15.2687934636 -5.55E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999919163 0.0000080837
+ Core density on regular grids: 7.9999528478 -0.0000471522
+ Total charge density on r-space grids: -0.0000390685
+ Total charge density g-space grids: -0.0000390685
+
+ Overlap energy of the core charge distribution: 0.00000530167217
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.87639028723791
+ Hartree energy: 13.94778579150871
+ Exchange-correlation energy: -3.06063922782646
+
+ Total energy: -15.26879346364174
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268793463642059
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00053130 -0.00545380 0.00621152
+ 2 2 Cl -0.01270667 0.00026010 -0.01567340
+ SUM OF ATOMIC FORCES -0.01323797 -0.00519370 -0.00946188 0.01708056
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 127
+ TIME [fs] = 12.700000
+ CONSERVED QUANTITY [hartree] = -0.139348168906E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.423845904456E+02 -0.276615852203E+02
+ POTENTIAL ENERGY[hartree] = -0.152687934636E+02 -0.149728490359E+02
+ KINETIC ENERGY [hartree] = 0.117039432896E+00 0.389955279554E+00
+ TEMPERATURE [K] = 24638.724 82091.994
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00031228 -15.2686872741 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00016624 -15.2686872932 -1.92E-08
+ 3 DIIS/Diag. 0.22E-04 0.0 0.00009681 -15.2686873019 -8.62E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999919384 0.0000080616
+ Core density on regular grids: 7.9999524210 -0.0000475790
+ Total charge density on r-space grids: -0.0000395174
+ Total charge density g-space grids: -0.0000395174
+
+ Overlap energy of the core charge distribution: 0.00000496921693
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.87500208472503
+ Hartree energy: 13.94895779222723
+ Exchange-correlation energy: -3.06031653179043
+
+ Total energy: -15.26868730185530
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268687314146320
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00054413 -0.00569945 0.00641717
+ 2 2 Cl -0.01275444 -0.00041253 -0.01651279
+ SUM OF ATOMIC FORCES -0.01329857 -0.00611198 -0.01009562 0.01778004
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 128
+ TIME [fs] = 12.800000
+ CONSERVED QUANTITY [hartree] = -0.139348169040E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.423867064554E+02 -0.277766252299E+02
+ POTENTIAL ENERGY[hartree] = -0.152686873141E+02 -0.149751602725E+02
+ KINETIC ENERGY [hartree] = 0.114866674821E+00 0.387806149829E+00
+ TEMPERATURE [K] = 24181.323 81639.567
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00014763 -15.2685798065 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008488 -15.2685798080 -1.56E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999919672 0.0000080328
+ Core density on regular grids: 7.9999529934 -0.0000470066
+ Total charge density on r-space grids: -0.0000389738
+ Total charge density g-space grids: -0.0000389738
+
+ Overlap energy of the core charge distribution: 0.00000465973368
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.87364401714183
+ Hartree energy: 13.95010617937694
+ Exchange-correlation energy: -3.05999904804609
+
+ Total energy: -15.26857980802770
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268579809677087
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00055687 -0.00593460 0.00661452
+ 2 2 Cl -0.01280162 -0.00106997 -0.01732025
+ SUM OF ATOMIC FORCES -0.01335849 -0.00700458 -0.01070573 0.01849665
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 129
+ TIME [fs] = 12.900000
+ CONSERVED QUANTITY [hartree] = -0.139348167113E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.423562799004E+02 -0.278896458087E+02
+ POTENTIAL ENERGY[hartree] = -0.152685798097E+02 -0.149774348425E+02
+ KINETIC ENERGY [hartree] = 0.112737372289E+00 0.385673833724E+00
+ TEMPERATURE [K] = 23733.069 81190.679
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00003434 -15.2684709205 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999920026 0.0000079974
+ Core density on regular grids: 7.9999529194 -0.0000470806
+ Total charge density on r-space grids: -0.0000390831
+ Total charge density g-space grids: -0.0000390831
+
+ Overlap energy of the core charge distribution: 0.00000437150769
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.87231051061581
+ Hartree energy: 13.95123525206050
+ Exchange-correlation energy: -3.05968543849677
+
+ Total energy: -15.26847092054683
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268470921482145
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00056761 -0.00615861 0.00680300
+ 2 2 Cl -0.01285087 -0.00171093 -0.01809417
+ SUM OF ATOMIC FORCES -0.01341848 -0.00786953 -0.01129116 0.01922175
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 130
+ TIME [fs] = 13.000000
+ CONSERVED QUANTITY [hartree] = -0.139348161024E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.06 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.422601373922E+02 -0.280001880517E+02
+ POTENTIAL ENERGY[hartree] = -0.152684709215E+02 -0.149796735816E+02
+ KINETIC ENERGY [hartree] = 0.110650341834E+00 0.383558268402E+00
+ TEMPERATURE [K] = 23293.715 80745.318
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00010619 -15.2683616775 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00003392 -15.2683616890 -1.14E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999920451 0.0000079549
+ Core density on regular grids: 7.9999527565 -0.0000472435
+ Total charge density on r-space grids: -0.0000392886
+ Total charge density g-space grids: -0.0000392886
+
+ Overlap energy of the core charge distribution: 0.00000410296103
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.87103674043048
+ Hartree energy: 13.95232101197311
+ Exchange-correlation energy: -3.05938792808846
+
+ Total energy: -15.26836168895791
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268361699922904
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00058107 -0.00637424 0.00698587
+ 2 2 Cl -0.01289655 -0.00233168 -0.01883845
+ SUM OF ATOMIC FORCES -0.01347762 -0.00870592 -0.01185258 0.01994801
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 131
+ TIME [fs] = 13.100000
+ CONSERVED QUANTITY [hartree] = -0.139348159762E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.422402137020E+02 -0.281088905376E+02
+ POTENTIAL ENERGY[hartree] = -0.152683616999E+02 -0.149818773077E+02
+ KINETIC ENERGY [hartree] = 0.108604441835E+00 0.381459384230E+00
+ TEMPERATURE [K] = 22863.020 80303.468
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00222621 -15.2681949218 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00125885 -15.2681953353 -4.14E-07
+ 3 DIIS/Diag. 0.41E-04 0.0 0.00074458 -15.2681955795 -2.44E-07
+ 4 DIIS/Diag. 0.91E-05 0.0 0.00001868 -15.2681959485 -3.69E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999921037 0.0000078963
+ Core density on regular grids: 7.9999529677 -0.0000470323
+ Total charge density on r-space grids: -0.0000391360
+ Total charge density g-space grids: -0.0000391360
+
+ Overlap energy of the core charge distribution: 0.00000385264103
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86986283590927
+ Hartree energy: 13.95344099686420
+ Exchange-correlation energy: -3.05916801772263
+
+ Total energy: -15.26819594854220
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268195948647644
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00062796 -0.00659770 0.00715002
+ 2 2 Cl -0.01291218 -0.00291448 -0.01953889
+ SUM OF ATOMIC FORCES -0.01354014 -0.00951218 -0.01238887 0.02067126
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 132
+ TIME [fs] = 13.200000
+ CONSERVED QUANTITY [hartree] = -0.139347600583E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.334114921059E+02 -0.281490617616E+02
+ POTENTIAL ENERGY[hartree] = -0.152681959486E+02 -0.149840463883E+02
+ KINETIC ENERGY [hartree] = 0.106598524879E+00 0.379377104992E+00
+ TEMPERATURE [K] = 22440.741 79865.115
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00430473 -15.2680816560 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00249022 -15.2680831881 -1.53E-06
+ 3 DIIS/Diag. 0.41E-04 0.0 0.00148684 -15.2680841110 -9.23E-07
+ 4 DIIS/Diag. 0.20E-04 0.0 0.00001783 -15.2680855102 -1.40E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999921517 0.0000078483
+ Core density on regular grids: 7.9999530779 -0.0000469221
+ Total charge density on r-space grids: -0.0000390738
+ Total charge density g-space grids: -0.0000390738
+
+ Overlap energy of the core charge distribution: 0.00000361920974
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86866441013974
+ Hartree energy: 13.95446536872310
+ Exchange-correlation energy: -3.05888329200454
+
+ Total energy: -15.26808551016602
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268085510497155
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00063881 -0.00679400 0.00731766
+ 2 2 Cl -0.01295990 -0.00349124 -0.02021788
+ SUM OF ATOMIC FORCES -0.01359871 -0.01028523 -0.01290022 0.02138052
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 133
+ TIME [fs] = 13.300000
+ CONSERVED QUANTITY [hartree] = -0.139347600544E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.334108750908E+02 -0.281886242678E+02
+ POTENTIAL ENERGY[hartree] = -0.152680855105E+02 -0.149861820208E+02
+ KINETIC ENERGY [hartree] = 0.104631565562E+00 0.377311349057E+00
+ TEMPERATURE [K] = 22026.664 79430.239
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00303068 -15.2679727353 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00175380 -15.2679734887 -7.53E-07
+ 3 DIIS/Diag. 0.22E-04 0.0 0.00104796 -15.2679739434 -4.55E-07
+ 4 DIIS/Diag. 0.16E-04 0.0 0.00000525 -15.2679746325 -6.89E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999922057 0.0000077943
+ Core density on regular grids: 7.9999529010 -0.0000470990
+ Total charge density on r-space grids: -0.0000393047
+ Total charge density g-space grids: -0.0000393047
+
+ Overlap energy of the core charge distribution: 0.00000340143414
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86744167273839
+ Hartree energy: 13.95550736012326
+ Exchange-correlation energy: -3.05859145055179
+
+ Total energy: -15.26797463249006
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267974632572713
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00064959 -0.00698133 0.00747728
+ 2 2 Cl -0.01300760 -0.00404362 -0.02086372
+ SUM OF ATOMIC FORCES -0.01365719 -0.01102495 -0.01338643 0.02207408
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 134
+ TIME [fs] = 13.400000
+ CONSERVED QUANTITY [hartree] = -0.139347600325E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.334074138313E+02 -0.282275704586E+02
+ POTENTIAL ENERGY[hartree] = -0.152679746326E+02 -0.149882849508E+02
+ KINETIC ENERGY [hartree] = 0.102702637846E+00 0.375262030316E+00
+ TEMPERATURE [K] = 21620.593 78998.824
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00100584 -15.2678631507 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00058461 -15.2678632324 -8.17E-08
+ 3 DIIS/Diag. 0.70E-05 0.0 0.00034827 -15.2678632815 -4.91E-08
+ 4 DIIS/Diag. 0.67E-05 0.0 0.00000046 -15.2678633555 -7.40E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999922760 0.0000077240
+ Core density on regular grids: 7.9999527139 -0.0000472861
+ Total charge density on r-space grids: -0.0000395621
+ Total charge density g-space grids: -0.0000395621
+
+ Overlap energy of the core charge distribution: 0.00000319817748
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86628653628303
+ Hartree energy: 13.95649717608534
+ Exchange-correlation energy: -3.05831464983064
+
+ Total energy: -15.26786335551885
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267863355516184
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00065987 -0.00716102 0.00763217
+ 2 2 Cl -0.01305564 -0.00456894 -0.02147907
+ SUM OF ATOMIC FORCES -0.01371551 -0.01172996 -0.01384690 0.02274739
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 135
+ TIME [fs] = 13.500000
+ CONSERVED QUANTITY [hartree] = -0.139347599326E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.333916340803E+02 -0.282658227817E+02
+ POTENTIAL ENERGY[hartree] = -0.152678633555E+02 -0.149903559019E+02
+ KINETIC ENERGY [hartree] = 0.100810790969E+00 0.373229058173E+00
+ TEMPERATURE [K] = 21222.328 78570.850
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00045771 -15.2677542501 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00027448 -15.2677542650 -1.49E-08
+ 3 DIIS/Diag. 0.21E-05 0.0 0.00016580 -15.2677542740 -8.99E-09
+ 4 DIIS/Diag. 0.13E-05 0.0 0.00000755 -15.2677542876 -1.36E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999923518 0.0000076482
+ Core density on regular grids: 7.9999529791 -0.0000470209
+ Total charge density on r-space grids: -0.0000393727
+ Total charge density g-space grids: -0.0000393727
+
+ Overlap energy of the core charge distribution: 0.00000300839132
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86512573996994
+ Hartree energy: 13.95748380862964
+ Exchange-correlation energy: -3.05803122839949
+
+ Total energy: -15.26775428764265
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267754287603495
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00067200 -0.00733506 0.00778836
+ 2 2 Cl -0.01310102 -0.00506448 -0.02207023
+ SUM OF ATOMIC FORCES -0.01377302 -0.01239955 -0.01428187 0.02339694
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 136
+ TIME [fs] = 13.600000
+ CONSERVED QUANTITY [hartree] = -0.139347623165E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.337680304616E+02 -0.283062801911E+02
+ POTENTIAL ENERGY[hartree] = -0.152677542876E+02 -0.149923955959E+02
+ KINETIC ENERGY [hartree] = 0.989550709023E-01 0.371212337678E+00
+ TEMPERATURE [K] = 20831.668 78146.297
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00087394 -15.2676424609 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00053616 -15.2676425112 -5.02E-08
+ 3 DIIS/Diag. 0.40E-05 0.0 0.00033150 -15.2676425416 -3.04E-08
+ 4 DIIS/Diag. 0.22E-05 0.0 0.00000132 -15.2676425878 -4.62E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999924358 0.0000075642
+ Core density on regular grids: 7.9999528694 -0.0000471306
+ Total charge density on r-space grids: -0.0000395664
+ Total charge density g-space grids: -0.0000395664
+
+ Overlap energy of the core charge distribution: 0.00000283110829
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86401202904898
+ Hartree energy: 13.95843990884108
+ Exchange-correlation energy: -3.05776174054909
+
+ Total energy: -15.26764258778480
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267642587780161
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00068172 -0.00749879 0.00793032
+ 2 2 Cl -0.01314912 -0.00553378 -0.02262215
+ SUM OF ATOMIC FORCES -0.01383084 -0.01303257 -0.01469183 0.02402062
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 137
+ TIME [fs] = 13.700000
+ CONSERVED QUANTITY [hartree] = -0.139347622568E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.337586014450E+02 -0.283460781565E+02
+ POTENTIAL ENERGY[hartree] = -0.152676425878E+02 -0.149944046980E+02
+ KINETIC ENERGY [hartree] = 0.971346113373E-01 0.369211770333E+00
+ TEMPERATURE [K] = 20448.432 77725.145
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00059343 -15.2675307413 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00035500 -15.2675307649 -2.35E-08
+ 3 DIIS/Diag. 0.34E-05 0.0 0.00021914 -15.2675307791 -1.42E-08
+ 4 DIIS/Diag. 0.16E-05 0.0 0.00001349 -15.2675308005 -2.15E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999925267 0.0000074733
+ Core density on regular grids: 7.9999531258 -0.0000468742
+ Total charge density on r-space grids: -0.0000394009
+ Total charge density g-space grids: -0.0000394009
+
+ Overlap energy of the core charge distribution: 0.00000266543530
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86292421158677
+ Hartree energy: 13.95937641295314
+ Exchange-correlation energy: -3.05749847428114
+
+ Total energy: -15.26753080054000
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267530800482341
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00069127 -0.00765549 0.00806686
+ 2 2 Cl -0.01319720 -0.00597307 -0.02314344
+ SUM OF ATOMIC FORCES -0.01388847 -0.01362856 -0.01507657 0.02461566
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 138
+ TIME [fs] = 13.800000
+ CONSERVED QUANTITY [hartree] = -0.139347621870E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.337475862955E+02 -0.283852195198E+02
+ POTENTIAL ENERGY[hartree] = -0.152675308005E+02 -0.149963838727E+02
+ KINETIC ENERGY [hartree] = 0.953486139354E-01 0.367227254707E+00
+ TEMPERATURE [K] = 20072.450 77307.371
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00017017 -15.2674190045 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00010141 -15.2674190068 -2.32E-09
+ 3 DIIS/Diag. 0.15E-05 0.0 0.00006071 -15.2674190082 -1.37E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999926243 0.0000073757
+ Core density on regular grids: 7.9999533801 -0.0000466199
+ Total charge density on r-space grids: -0.0000392442
+ Total charge density g-space grids: -0.0000392442
+
+ Overlap energy of the core charge distribution: 0.00000251054756
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86185863668122
+ Hartree energy: 13.96029503092300
+ Exchange-correlation energy: -3.05723957009125
+
+ Total energy: -15.26741900817354
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267419010205515
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00070039 -0.00780477 0.00819774
+ 2 2 Cl -0.01324536 -0.00638195 -0.02363389
+ SUM OF ATOMIC FORCES -0.01394575 -0.01418671 -0.01543615 0.02517978
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 139
+ TIME [fs] = 13.900000
+ CONSERVED QUANTITY [hartree] = -0.139347621288E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.337383929810E+02 -0.284237315591E+02
+ POTENTIAL ENERGY[hartree] = -0.152674190102E+02 -0.149983337658E+02
+ KINETIC ENERGY [hartree] = 0.935962732755E-01 0.365258686495E+00
+ TEMPERATURE [K] = 19703.553 76892.955
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00006213 -15.2673075302 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999927265 0.0000072735
+ Core density on regular grids: 7.9999531692 -0.0000468308
+ Total charge density on r-space grids: -0.0000395572
+ Total charge density g-space grids: -0.0000395572
+
+ Overlap energy of the core charge distribution: 0.00000236568302
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86082200886416
+ Hartree energy: 13.96118571740409
+ Exchange-correlation energy: -3.05698200589984
+
+ Total energy: -15.26730753018263
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267307531494977
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00070940 -0.00794764 0.00832365
+ 2 2 Cl -0.01329371 -0.00675910 -0.02409512
+ SUM OF ATOMIC FORCES -0.01400311 -0.01470674 -0.01577147 0.02571215
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 140
+ TIME [fs] = 14.000000
+ CONSERVED QUANTITY [hartree] = -0.139347623432E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.06 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.337722452245E+02 -0.284619352281E+02
+ POTENTIAL ENERGY[hartree] = -0.152673075315E+02 -0.150002550070E+02
+ KINETIC ENERGY [hartree] = 0.918768129299E-01 0.363305958827E+00
+ TEMPERATURE [K] = 19341.579 76481.874
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00006748 -15.2671958422 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999928398 0.0000071602
+ Core density on regular grids: 7.9999529509 -0.0000470491
+ Total charge density on r-space grids: -0.0000398890
+ Total charge density g-space grids: -0.0000398890
+
+ Overlap energy of the core charge distribution: 0.00000223013731
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85985315172085
+ Hartree energy: 13.96203271620000
+ Exchange-correlation energy: -3.05674832404197
+
+ Total energy: -15.26719584221787
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267195842834633
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00071805 -0.00808382 0.00844457
+ 2 2 Cl -0.01334192 -0.00710464 -0.02452616
+ SUM OF ATOMIC FORCES -0.01405997 -0.01518845 -0.01608159 0.02621048
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 141
+ TIME [fs] = 14.100000
+ CONSERVED QUANTITY [hartree] = -0.139347622634E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.06 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.337596382015E+02 -0.284995075896E+02
+ POTENTIAL ENERGY[hartree] = -0.152671958428E+02 -0.150021482044E+02
+ KINETIC ENERGY [hartree] = 0.901894843465E-01 0.361368962554E+00
+ TEMPERATURE [K] = 18986.368 76074.105
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00060680 -15.2670848588 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00036584 -15.2670848620 -3.15E-09
+ 3 DIIS/Diag. 0.33E-05 0.0 0.00021990 -15.2670848636 -1.63E-09
+ 4 DIIS/Diag. 0.15E-05 0.0 0.00000039 -15.2670848660 -2.42E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999929513 0.0000070487
+ Core density on regular grids: 7.9999530898 -0.0000469102
+ Total charge density on r-space grids: -0.0000398615
+ Total charge density g-space grids: -0.0000398615
+
+ Overlap energy of the core charge distribution: 0.00000210325908
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85882018475346
+ Hartree energy: 13.96292149542045
+ Exchange-correlation energy: -3.05649303323460
+
+ Total energy: -15.26708486603568
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267084866034885
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00072664 -0.00821384 0.00856124
+ 2 2 Cl -0.01338953 -0.00741761 -0.02492903
+ SUM OF ATOMIC FORCES -0.01411617 -0.01563145 -0.01636779 0.02667420
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 142
+ TIME [fs] = 14.200000
+ CONSERVED QUANTITY [hartree] = -0.139347627724E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.338400106193E+02 -0.285371167659E+02
+ POTENTIAL ENERGY[hartree] = -0.152670848660E+02 -0.150040139555E+02
+ KINETIC ENERGY [hartree] = 0.885335658703E-01 0.359447586521E+00
+ TEMPERATURE [K] = 18637.770 75669.623
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00113107 -15.2669734492 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00068019 -15.2669734535 -4.24E-09
+ 3 DIIS/Diag. 0.30E-05 0.0 0.00040845 -15.2669734558 -2.34E-09
+ 4 DIIS/Diag. 0.11E-05 0.0 0.00000056 -15.2669734593 -3.50E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999930708 0.0000069292
+ Core density on regular grids: 7.9999536016 -0.0000463984
+ Total charge density on r-space grids: -0.0000394692
+ Total charge density g-space grids: -0.0000394692
+
+ Overlap energy of the core charge distribution: 0.00000198444579
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85785365410745
+ Hartree energy: 13.96376021902705
+ Exchange-correlation energy: -3.05625370064530
+
+ Total energy: -15.26697345929907
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266973459299605
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00073492 -0.00833823 0.00867294
+ 2 2 Cl -0.01343762 -0.00769763 -0.02530246
+ SUM OF ATOMIC FORCES -0.01417254 -0.01603586 -0.01662952 0.02710260
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 143
+ TIME [fs] = 14.300000
+ CONSERVED QUANTITY [hartree] = -0.139347626974E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.338281745383E+02 -0.285741171699E+02
+ POTENTIAL ENERGY[hartree] = -0.152669734593E+02 -0.150058528332E+02
+ KINETIC ENERGY [hartree] = 0.869083597535E-01 0.357541717802E+00
+ TEMPERATURE [K] = 18295.638 75268.407
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00084935 -15.2668622369 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00051073 -15.2668622388 -1.88E-09
+ 3 DIIS/Diag. 0.18E-05 0.0 0.00030680 -15.2668622399 -1.06E-09
+ 4 DIIS/Diag. 0.82E-06 0.0 0.00000043 -15.2668622414 -1.58E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999932053 0.0000067947
+ Core density on regular grids: 7.9999538412 -0.0000461588
+ Total charge density on r-space grids: -0.0000393641
+ Total charge density g-space grids: -0.0000393641
+
+ Overlap energy of the core charge distribution: 0.00000187313980
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85690786241952
+ Hartree energy: 13.96458239546045
+ Exchange-correlation energy: -3.05601875621354
+
+ Total energy: -15.26686224142784
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266862241428086
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00074298 -0.00845689 0.00878031
+ 2 2 Cl -0.01348560 -0.00794436 -0.02564798
+ SUM OF ATOMIC FORCES -0.01422859 -0.01640125 -0.01686767 0.02749494
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 144
+ TIME [fs] = 14.400000
+ CONSERVED QUANTITY [hartree] = -0.139347626300E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.338175286357E+02 -0.286105297495E+02
+ POTENTIAL ENERGY[hartree] = -0.152668622414E+02 -0.150076653985E+02
+ KINETIC ENERGY [hartree] = 0.853131938030E-01 0.355651241941E+00
+ TEMPERATURE [K] = 17959.829 74870.430
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00100797 -15.2667520745 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00060103 -15.2667520771 -2.62E-09
+ 3 DIIS/Diag. 0.33E-06 0.0 0.00036048 -15.2667520787 -1.57E-09
+ 4 DIIS/Diag. 0.28E-06 0.0 0.00000031 -15.2667520810 -2.36E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999933359 0.0000066641
+ Core density on regular grids: 7.9999537132 -0.0000462868
+ Total charge density on r-space grids: -0.0000396227
+ Total charge density g-space grids: -0.0000396227
+
+ Overlap energy of the core charge distribution: 0.00000176882481
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85598521368573
+ Hartree energy: 13.96538494901341
+ Exchange-correlation energy: -3.05578839630145
+
+ Total energy: -15.26675208101156
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266752081011601
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00075114 -0.00857164 0.00888458
+ 2 2 Cl -0.01353348 -0.00815629 -0.02596798
+ SUM OF ATOMIC FORCES -0.01428462 -0.01672793 -0.01708341 0.02785170
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 145
+ TIME [fs] = 14.500000
+ CONSERVED QUANTITY [hartree] = -0.139347634292E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.16 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339437021685E+02 -0.286473102490E+02
+ POTENTIAL ENERGY[hartree] = -0.152667520810E+02 -0.150094522032E+02
+ KINETIC ENERGY [hartree] = 0.837474057830E-01 0.353776043071E+00
+ TEMPERATURE [K] = 17630.205 74475.670
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00224741 -15.2666414044 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00134947 -15.2666414166 -1.22E-08
+ 3 DIIS/Diag. 0.17E-06 0.0 0.00081043 -15.2666414239 -7.30E-09
+ 4 DIIS/Diag. 0.20E-06 0.0 0.00000053 -15.2666414349 -1.10E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999934682 0.0000065318
+ Core density on regular grids: 7.9999530324 -0.0000469676
+ Total charge density on r-space grids: -0.0000404358
+ Total charge density g-space grids: -0.0000404358
+
+ Overlap energy of the core charge distribution: 0.00000167102265
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85508187262353
+ Hartree energy: 13.96617278774574
+ Exchange-correlation energy: -3.05556215003330
+
+ Total energy: -15.26664143487546
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266641434875481
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00075879 -0.00867972 0.00898384
+ 2 2 Cl -0.01358170 -0.00833613 -0.02625966
+ SUM OF ATOMIC FORCES -0.01434049 -0.01701585 -0.01727583 0.02817167
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 146
+ TIME [fs] = 14.600000
+ CONSERVED QUANTITY [hartree] = -0.139347635367E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339606851871E+02 -0.286837032280E+02
+ POTENTIAL ENERGY[hartree] = -0.152666414349E+02 -0.150112137733E+02
+ KINETIC ENERGY [hartree] = 0.822103647669E-01 0.351916004178E+00
+ TEMPERATURE [K] = 17306.633 74084.102
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00168765 -15.2665308143 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00101363 -15.2665308207 -6.38E-09
+ 3 DIIS/Diag. 0.33E-06 0.0 0.00060893 -15.2665308245 -3.83E-09
+ 4 DIIS/Diag. 0.18E-06 0.0 0.00000050 -15.2665308303 -5.74E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999936033 0.0000063967
+ Core density on regular grids: 7.9999531770 -0.0000468230
+ Total charge density on r-space grids: -0.0000404262
+ Total charge density g-space grids: -0.0000404262
+
+ Overlap energy of the core charge distribution: 0.00000157929021
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85419956545523
+ Hartree energy: 13.96694383396333
+ Exchange-correlation energy: -3.05534019274074
+
+ Total energy: -15.26653083026604
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266530830266060
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00076626 -0.00878275 0.00907926
+ 2 2 Cl -0.01362944 -0.00848305 -0.02652498
+ SUM OF ATOMIC FORCES -0.01439570 -0.01726580 -0.01744572 0.02845518
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 147
+ TIME [fs] = 14.700000
+ CONSERVED QUANTITY [hartree] = -0.139347634578E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339482228702E+02 -0.287195162868E+02
+ POTENTIAL ENERGY[hartree] = -0.152665308303E+02 -0.150129506240E+02
+ KINETIC ENERGY [hartree] = 0.807014711448E-01 0.350071007355E+00
+ TEMPERATURE [K] = 16988.986 73695.699
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00056393 -15.2664204525 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00033851 -15.2664204534 -8.08E-10
+ 3 DIIS/Diag. 0.15E-06 0.0 0.00020324 -15.2664204538 -4.85E-10
+ 4 DIIS/Diag. 0.86E-07 0.0 0.00000009 -15.2664204546 -7.28E-10
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999937407 0.0000062593
+ Core density on regular grids: 7.9999527705 -0.0000472295
+ Total charge density on r-space grids: -0.0000409703
+ Total charge density g-space grids: -0.0000409703
+
+ Overlap energy of the core charge distribution: 0.00000149321675
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85333700192381
+ Hartree energy: 13.96769904421508
+ Exchange-correlation energy: -3.05512237768749
+
+ Total energy: -15.26642045456591
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266420454565907
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00077356 -0.00888112 0.00917111
+ 2 2 Cl -0.01367715 -0.00859683 -0.02676493
+ SUM OF ATOMIC FORCES -0.01445072 -0.01747795 -0.01759382 0.02870269
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 148
+ TIME [fs] = 14.800000
+ CONSERVED QUANTITY [hartree] = -0.139347633722E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339347048674E+02 -0.287547540475E+02
+ POTENTIAL ENERGY[hartree] = -0.152664204546E+02 -0.150146632580E+02
+ KINETIC ENERGY [hartree] = 0.792201333098E-01 0.348240933882E+00
+ TEMPERATURE [K] = 16677.140 73310.439
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00010758 -15.2663103347 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00006473 -15.2663103347 -2.81E-11
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999938761 0.0000061239
+ Core density on regular grids: 7.9999529144 -0.0000470856
+ Total charge density on r-space grids: -0.0000409617
+ Total charge density g-space grids: -0.0000409617
+
+ Overlap energy of the core charge distribution: 0.00000141242141
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85249313638763
+ Hartree energy: 13.96843909405792
+ Exchange-correlation energy: -3.05490836132140
+
+ Total energy: -15.26631033468851
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266310334729081
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00078066 -0.00897473 0.00925935
+ 2 2 Cl -0.01372482 -0.00867773 -0.02698005
+ SUM OF ATOMIC FORCES -0.01450549 -0.01765245 -0.01772070 0.02891438
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 149
+ TIME [fs] = 14.900000
+ CONSERVED QUANTITY [hartree] = -0.139347633031E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339238044760E+02 -0.287894456611E+02
+ POTENTIAL ENERGY[hartree] = -0.152663103347E+02 -0.150163521646E+02
+ KINETIC ENERGY [hartree] = 0.777657770694E-01 0.346425664373E+00
+ TEMPERATURE [K] = 16370.974 72928.295
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00002256 -15.2662005333 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999940164 0.0000059836
+ Core density on regular grids: 7.9999524972 -0.0000475028
+ Total charge density on r-space grids: -0.0000415191
+ Total charge density g-space grids: -0.0000415191
+
+ Overlap energy of the core charge distribution: 0.00000133655082
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85166500903208
+ Hartree energy: 13.96916631876506
+ Exchange-correlation energy: -3.05469758137711
+
+ Total energy: -15.26620053326323
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266200533279568
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00078759 -0.00906392 0.00934423
+ 2 2 Cl -0.01377251 -0.00872587 -0.02717109
+ SUM OF ATOMIC FORCES -0.01456010 -0.01778978 -0.01782686 0.02909071
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 150
+ TIME [fs] = 15.000000
+ CONSERVED QUANTITY [hartree] = -0.139347633124E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.07 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339252610762E+02 -0.288236844305E+02
+ POTENTIAL ENERGY[hartree] = -0.152662005333E+02 -0.150180178204E+02
+ KINETIC ENERGY [hartree] = 0.763378453839E-01 0.344625078913E+00
+ TEMPERATURE [K] = 16070.371 72549.242
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00002141 -15.2660909142 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999941569 0.0000058431
+ Core density on regular grids: 7.9999525432 -0.0000474568
+ Total charge density on r-space grids: -0.0000416137
+ Total charge density g-space grids: -0.0000416137
+
+ Overlap energy of the core charge distribution: 0.00000126527707
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85086958539691
+ Hartree energy: 13.96986778403659
+ Exchange-correlation energy: -3.05449393263731
+
+ Total energy: -15.26609091416080
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266090914177063
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00079438 -0.00914890 0.00942596
+ 2 2 Cl -0.01381989 -0.00874204 -0.02733891
+ SUM OF ATOMIC FORCES -0.01461427 -0.01789094 -0.01791296 0.02923246
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 151
+ TIME [fs] = 15.100000
+ CONSERVED QUANTITY [hartree] = -0.139347632665E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.06 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339180284232E+02 -0.288574218080E+02
+ POTENTIAL ENERGY[hartree] = -0.152660909142E+02 -0.150196606885E+02
+ KINETIC ENERGY [hartree] = 0.749357964365E-01 0.342839057175E+00
+ TEMPERATURE [K] = 15775.216 72173.255
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00005329 -15.2659816724 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999942973 0.0000057027
+ Core density on regular grids: 7.9999525896 -0.0000474104
+ Total charge density on r-space grids: -0.0000417077
+ Total charge density g-space grids: -0.0000417077
+
+ Overlap energy of the core charge distribution: 0.00000119829572
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85002596510974
+ Hartree energy: 13.97060630676317
+ Exchange-correlation energy: -3.05427952632980
+
+ Total energy: -15.26598167239524
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265981672305410
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00080092 -0.00922975 0.00950434
+ 2 2 Cl -0.01386693 -0.00872622 -0.02748370
+ SUM OF ATOMIC FORCES -0.01466785 -0.01795596 -0.01797936 0.02933973
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 152
+ TIME [fs] = 15.200000
+ CONSERVED QUANTITY [hartree] = -0.139347633649E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.07 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339335619468E+02 -0.288908174668E+02
+ POTENTIAL ENERGY[hartree] = -0.152659816723E+02 -0.150212812213E+02
+ KINETIC ENERGY [hartree] = 0.735591044915E-01 0.341067478539E+00
+ TEMPERATURE [K] = 15485.400 71800.309
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00023207 -15.2658724876 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00002223 -15.2658724893 -1.66E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999944368 0.0000055632
+ Core density on regular grids: 7.9999530126 -0.0000469874
+ Total charge density on r-space grids: -0.0000414242
+ Total charge density g-space grids: -0.0000414242
+
+ Overlap energy of the core charge distribution: 0.00000113532400
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84932485592969
+ Hartree energy: 13.97123339273345
+ Exchange-correlation energy: -3.05409625702162
+
+ Total energy: -15.26587248926855
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265872491240422
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00080748 -0.00930680 0.00958026
+ 2 2 Cl -0.01391405 -0.00867950 -0.02760715
+ SUM OF ATOMIC FORCES -0.01472153 -0.01798630 -0.01802689 0.02941427
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 153
+ TIME [fs] = 15.300000
+ CONSERVED QUANTITY [hartree] = -0.139347632989E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339231292505E+02 -0.289237083935E+02
+ POTENTIAL ENERGY[hartree] = -0.152658724912E+02 -0.150228798571E+02
+ KINETIC ENERGY [hartree] = 0.722072570325E-01 0.339310222189E+00
+ TEMPERATURE [K] = 15200.814 71430.377
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00033906 -15.2657635509 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00003140 -15.2657635545 -3.57E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999945745 0.0000054255
+ Core density on regular grids: 7.9999532513 -0.0000467487
+ Total charge density on r-space grids: -0.0000413232
+ Total charge density g-space grids: -0.0000413232
+
+ Overlap energy of the core charge distribution: 0.00000107609921
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84852246380983
+ Hartree energy: 13.97193904205101
+ Exchange-correlation energy: -3.05389052022826
+
+ Total energy: -15.26576355450229
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265763558742247
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00081369 -0.00937998 0.00965284
+ 2 2 Cl -0.01396115 -0.00860213 -0.02770868
+ SUM OF ATOMIC FORCES -0.01477484 -0.01798210 -0.01805584 0.02945616
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 154
+ TIME [fs] = 15.400000
+ CONSERVED QUANTITY [hartree] = -0.139347632642E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339176597221E+02 -0.289561366488E+02
+ POTENTIAL ENERGY[hartree] = -0.152657635587E+02 -0.150244570240E+02
+ KINETIC ENERGY [hartree] = 0.708797568586E-01 0.337567167219E+00
+ TEMPERATURE [K] = 14921.354 71063.436
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00033894 -15.2656548081 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00003134 -15.2656548120 -3.87E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999947086 0.0000052914
+ Core density on regular grids: 7.9999529391 -0.0000470609
+ Total charge density on r-space grids: -0.0000417694
+ Total charge density g-space grids: -0.0000417694
+
+ Overlap energy of the core charge distribution: 0.00000102037714
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84784247639179
+ Hartree energy: 13.97254905418739
+ Exchange-correlation energy: -3.05371174669255
+
+ Total energy: -15.26565481197029
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265654816502954
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00081998 -0.00944974 0.00972319
+ 2 2 Cl -0.01400796 -0.00849469 -0.02779025
+ SUM OF ATOMIC FORCES -0.01482794 -0.01794443 -0.01806705 0.02946674
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 155
+ TIME [fs] = 15.500000
+ CONSERVED QUANTITY [hartree] = -0.139347632132E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339095986341E+02 -0.289880944681E+02
+ POTENTIAL ENERGY[hartree] = -0.152656548165E+02 -0.150260131387E+02
+ KINETIC ENERGY [hartree] = 0.695761192214E-01 0.335838192716E+00
+ TEMPERATURE [K] = 14646.916 70699.458
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00035466 -15.2655462420 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00003181 -15.2655462466 -4.68E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999948429 0.0000051571
+ Core density on regular grids: 7.9999530034 -0.0000469966
+ Total charge density on r-space grids: -0.0000418395
+ Total charge density g-space grids: -0.0000418395
+
+ Overlap energy of the core charge distribution: 0.00000096793077
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84706446548729
+ Hartree energy: 13.97323487818909
+ Exchange-correlation energy: -3.05351094200209
+
+ Total energy: -15.26554624662899
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265546252020403
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00082585 -0.00951575 0.00979030
+ 2 2 Cl -0.01405483 -0.00835835 -0.02785122
+ SUM OF ATOMIC FORCES -0.01488068 -0.01787410 -0.01806093 0.02944682
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 156
+ TIME [fs] = 15.600000
+ CONSERVED QUANTITY [hartree] = -0.139347631435E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.338985960250E+02 -0.290195720422E+02
+ POTENTIAL ENERGY[hartree] = -0.152655462520E+02 -0.150275486074E+02
+ KINETIC ENERGY [hartree] = 0.682958734817E-01 0.334123177849E+00
+ TEMPERATURE [K] = 14377.404 70338.419
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00034634 -15.2654379327 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00003039 -15.2654379384 -5.76E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999949739 0.0000050261
+ Core density on regular grids: 7.9999530737 -0.0000469263
+ Total charge density on r-space grids: -0.0000419002
+ Total charge density g-space grids: -0.0000419002
+
+ Overlap energy of the core charge distribution: 0.00000091854889
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84641486880606
+ Hartree energy: 13.97382089743604
+ Exchange-correlation energy: -3.05333900698986
+
+ Total energy: -15.26543793843294
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265437944826374
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00083196 -0.00957897 0.00985571
+ 2 2 Cl -0.01410114 -0.00819300 -0.02789392
+ SUM OF ATOMIC FORCES -0.01493310 -0.01777197 -0.01803820 0.02939758
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 157
+ TIME [fs] = 15.700000
+ CONSERVED QUANTITY [hartree] = -0.139347631482E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.338993361990E+02 -0.290506533425E+02
+ POTENTIAL ENERGY[hartree] = -0.152654379448E+02 -0.150290638261E+02
+ KINETIC ENERGY [hartree] = 0.670385589799E-01 0.332422001933E+00
+ TEMPERATURE [K] = 14112.718 69980.294
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00036817 -15.2653297677 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00003126 -15.2653297762 -8.45E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999951015 0.0000048985
+ Core density on regular grids: 7.9999529652 -0.0000470348
+ Total charge density on r-space grids: -0.0000421364
+ Total charge density g-space grids: -0.0000421364
+
+ Overlap energy of the core charge distribution: 0.00000087203499
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84567102771318
+ Hartree energy: 13.97447894985756
+ Exchange-correlation energy: -3.05314500955602
+
+ Total energy: -15.26532977618435
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265329785248392
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00083746 -0.00963831 0.00991774
+ 2 2 Cl -0.01414780 -0.00800046 -0.02791726
+ SUM OF ATOMIC FORCES -0.01498527 -0.01763876 -0.01799951 0.02932007
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 158
+ TIME [fs] = 15.800000
+ CONSERVED QUANTITY [hartree] = -0.139347631296E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.338964072491E+02 -0.290813226711E+02
+ POTENTIAL ENERGY[hartree] = -0.152653297852E+02 -0.150305591803E+02
+ KINETIC ENERGY [hartree] = 0.658037289159E-01 0.330734544509E+00
+ TEMPERATURE [K] = 13852.766 69625.056
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00035608 -15.2652217529 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00002941 -15.2652217663 -1.34E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999952256 0.0000047744
+ Core density on regular grids: 7.9999526805 -0.0000473195
+ Total charge density on r-space grids: -0.0000425450
+ Total charge density g-space grids: -0.0000425450
+
+ Overlap energy of the core charge distribution: 0.00000082820613
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84504654906486
+ Hartree energy: 13.97504568352838
+ Exchange-correlation energy: -3.05297921082047
+
+ Total energy: -15.26522176625517
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265221779902571
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00084344 -0.00969536 0.00997852
+ 2 2 Cl -0.01419383 -0.00778048 -0.02792413
+ SUM OF ATOMIC FORCES -0.01503726 -0.01747584 -0.01794561 0.02921591
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 159
+ TIME [fs] = 15.900000
+ CONSERVED QUANTITY [hartree] = -0.139347631085E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.338930733310E+02 -0.291115852538E+02
+ POTENTIAL ENERGY[hartree] = -0.152652217799E+02 -0.150320350457E+02
+ KINETIC ENERGY [hartree] = 0.645909462596E-01 0.329060685400E+00
+ TEMPERATURE [K] = 13597.456 69272.681
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00037053 -15.2651141756 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00004783 -15.2651141993 -2.37E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999953456 0.0000046544
+ Core density on regular grids: 7.9999527659 -0.0000472341
+ Total charge density on r-space grids: -0.0000425797
+ Total charge density g-space grids: -0.0000425797
+
+ Overlap energy of the core charge distribution: 0.00000078689198
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84434160783155
+ Hartree energy: 13.97567155524894
+ Exchange-correlation energy: -3.05279253308023
+
+ Total energy: -15.26511419934183
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265114222878637
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00084846 -0.00974838 0.01003571
+ 2 2 Cl -0.01424074 -0.00753513 -0.02791282
+ SUM OF ATOMIC FORCES -0.01508920 -0.01728351 -0.01787710 0.02908598
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 160
+ TIME [fs] = 16.000000
+ CONSERVED QUANTITY [hartree] = -0.139347633910E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339376829704E+02 -0.291417483646E+02
+ POTENTIAL ENERGY[hartree] = -0.152651142229E+02 -0.150334917906E+02
+ KINETIC ENERGY [hartree] = 0.633997870453E-01 0.327400304785E+00
+ TEMPERATURE [K] = 13346.697 68923.144
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00035155 -15.2650063379 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00006527 -15.2650063833 -4.54E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999954632 0.0000045368
+ Core density on regular grids: 7.9999527584 -0.0000472416
+ Total charge density on r-space grids: -0.0000427048
+ Total charge density g-space grids: -0.0000427048
+
+ Overlap energy of the core charge distribution: 0.00000074793385
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84373141060668
+ Hartree energy: 13.97622846358085
+ Exchange-correlation energy: -3.05263138923686
+
+ Total energy: -15.26500638334954
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265006427243076
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00085452 -0.00980005 0.01009248
+ 2 2 Cl -0.01428594 -0.00726347 -0.02788640
+ SUM OF ATOMIC FORCES -0.01514046 -0.01706352 -0.01779393 0.02893132
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 161
+ TIME [fs] = 16.100000
+ CONSERVED QUANTITY [hartree] = -0.139347633063E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339242998479E+02 -0.291714536533E+02
+ POTENTIAL ENERGY[hartree] = -0.152650064272E+02 -0.150349297697E+02
+ KINETIC ENERGY [hartree] = 0.622298340381E-01 0.325753283228E+00
+ TEMPERATURE [K] = 13100.403 68576.419
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00036012 -15.2648989398 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00010927 -15.2648990310 -9.12E-08
+ 3 DIIS/Diag. 0.57E-04 0.0 0.00003888 -15.2648990707 -3.98E-08
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999955907 0.0000044093
+ Core density on regular grids: 7.9999525712 -0.0000474288
+ Total charge density on r-space grids: -0.0000430194
+ Total charge density g-space grids: -0.0000430194
+
+ Overlap energy of the core charge distribution: 0.00000071118388
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84308537400407
+ Hartree energy: 13.97680685368724
+ Exchange-correlation energy: -3.05245639338302
+
+ Total energy: -15.26489907074189
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264899127254571
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00085943 -0.00984929 0.01014603
+ 2 2 Cl -0.01433204 -0.00696776 -0.02784338
+ SUM OF ATOMIC FORCES -0.01519147 -0.01681706 -0.01769736 0.02875397
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 162
+ TIME [fs] = 16.200000
+ CONSERVED QUANTITY [hartree] = -0.139347636085E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339720237458E+02 -0.292010868020E+02
+ POTENTIAL ENERGY[hartree] = -0.152648991273E+02 -0.150363493336E+02
+ KINETIC ENERGY [hartree] = 0.610806759964E-01 0.324119501702E+00
+ TEMPERATURE [K] = 12858.486 68232.481
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00029941 -15.2647917294 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00013013 -15.2647917872 -5.78E-08
+ 3 DIIS/Diag. 0.46E-04 0.0 0.00006467 -15.2647918126 -2.54E-08
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999956954 0.0000043046
+ Core density on regular grids: 7.9999527548 -0.0000472452
+ Total charge density on r-space grids: -0.0000429406
+ Total charge density g-space grids: -0.0000429406
+
+ Overlap energy of the core charge distribution: 0.00000067650423
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84245928619603
+ Hartree energy: 13.97737244193384
+ Exchange-correlation energy: -3.05228860101595
+
+ Total energy: -15.26479181261590
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264791848734545
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00086458 -0.00989484 0.01019776
+ 2 2 Cl -0.01437718 -0.00664939 -0.02778564
+ SUM OF ATOMIC FORCES -0.01524176 -0.01654422 -0.01758788 0.02855445
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 163
+ TIME [fs] = 16.300000
+ CONSERVED QUANTITY [hartree] = -0.139347638313E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.340071907080E+02 -0.292305721020E+02
+ POTENTIAL ENERGY[hartree] = -0.152647918487E+02 -0.150377508214E+02
+ KINETIC ENERGY [hartree] = 0.599519236607E-01 0.322498841714E+00
+ TEMPERATURE [K] = 12620.865 67891.305
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00018101 -15.2646843522 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009085 -15.2646843657 -1.35E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999957964 0.0000042036
+ Core density on regular grids: 7.9999529436 -0.0000470564
+ Total charge density on r-space grids: -0.0000428528
+ Total charge density g-space grids: -0.0000428528
+
+ Overlap energy of the core charge distribution: 0.00000064376635
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84186296950751
+ Hartree energy: 13.97791560890715
+ Exchange-correlation energy: -3.05212797161217
+
+ Total energy: -15.26468436566521
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264684378949790
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00086944 -0.00993751 0.01024743
+ 2 2 Cl -0.01442273 -0.00630955 -0.02771332
+ SUM OF ATOMIC FORCES -0.01529217 -0.01624707 -0.01746589 0.02833505
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 164
+ TIME [fs] = 16.400000
+ CONSERVED QUANTITY [hartree] = -0.139347637691E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339973789303E+02 -0.292596379973E+02
+ POTENTIAL ENERGY[hartree] = -0.152646843789E+02 -0.150391345626E+02
+ KINETIC ENERGY [hartree] = 0.588431969611E-01 0.320891185343E+00
+ TEMPERATURE [K] = 12387.460 67552.867
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00045585 -15.2645782095 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00025601 -15.2645782332 -2.36E-08
+ 3 DIIS/Diag. 0.23E-04 0.0 0.00014770 -15.2645782454 -1.22E-08
+ 4 DIIS/Diag. 0.12E-05 0.0 0.00000666 -15.2645782634 -1.80E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999958900 0.0000041100
+ Core density on regular grids: 7.9999524853 -0.0000475147
+ Total charge density on r-space grids: -0.0000434047
+ Total charge density g-space grids: -0.0000434047
+
+ Overlap energy of the core charge distribution: 0.00000061285033
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84125585274749
+ Hartree energy: 13.97846257624286
+ Exchange-correlation energy: -3.05196168896419
+
+ Total energy: -15.26457826335757
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264578263337695
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00087349 -0.00998001 0.01030283
+ 2 2 Cl -0.01446922 -0.00594560 -0.02763492
+ SUM OF ATOMIC FORCES -0.01534271 -0.01592561 -0.01733209 0.02809671
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 165
+ TIME [fs] = 16.500000
+ CONSERVED QUANTITY [hartree] = -0.139347650050E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.18 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.341925104814E+02 -0.292895341942E+02
+ POTENTIAL ENERGY[hartree] = -0.152645782633E+02 -0.150405008881E+02
+ KINETIC ENERGY [hartree] = 0.577540945167E-01 0.319296415096E+00
+ TEMPERATURE [K] = 12158.186 67217.142
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00082375 -15.2644711489 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00047895 -15.2644712012 -5.23E-08
+ 3 DIIS/Diag. 0.22E-04 0.0 0.00028309 -15.2644712312 -3.00E-08
+ 4 DIIS/Diag. 0.26E-05 0.0 0.00000744 -15.2644712764 -4.52E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999959797 0.0000040203
+ Core density on regular grids: 7.9999525768 -0.0000474232
+ Total charge density on r-space grids: -0.0000434029
+ Total charge density g-space grids: -0.0000434029
+
+ Overlap energy of the core charge distribution: 0.00000058364427
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84067640131058
+ Hartree energy: 13.97899152620786
+ Exchange-correlation energy: -3.05180417133806
+
+ Total energy: -15.26447127640942
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264471276372710
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00087834 -0.01001795 0.01034892
+ 2 2 Cl -0.01451405 -0.00556359 -0.02753622
+ SUM OF ATOMIC FORCES -0.01539240 -0.01558154 -0.01718729 0.02784085
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 166
+ TIME [fs] = 16.600000
+ CONSERVED QUANTITY [hartree] = -0.139347653253E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.342430788329E+02 -0.293193748245E+02
+ POTENTIAL ENERGY[hartree] = -0.152644712764E+02 -0.150418501073E+02
+ KINETIC ENERGY [hartree] = 0.566842489618E-01 0.317714414095E+00
+ TEMPERATURE [K] = 11932.966 66884.105
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00056442 -15.2643639413 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00032938 -15.2643639642 -2.29E-08
+ 3 DIIS/Diag. 0.13E-04 0.0 0.00019499 -15.2643639775 -1.33E-08
+ 4 DIIS/Diag. 0.24E-05 0.0 0.00001037 -15.2643639975 -2.00E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999960638 0.0000039362
+ Core density on regular grids: 7.9999523010 -0.0000476990
+ Total charge density on r-space grids: -0.0000437628
+ Total charge density g-space grids: -0.0000437628
+
+ Overlap energy of the core charge distribution: 0.00000055604370
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84010896406671
+ Hartree energy: 13.97951203331874
+ Exchange-correlation energy: -3.05164993466492
+
+ Total energy: -15.26436399746984
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264363997412328
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00088314 -0.01005417 0.01039351
+ 2 2 Cl -0.01455851 -0.00516232 -0.02742498
+ SUM OF ATOMIC FORCES -0.01544166 -0.01521649 -0.01703147 0.02756913
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 167
+ TIME [fs] = 16.700000
+ CONSERVED QUANTITY [hartree] = -0.139347652941E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.19 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.342381557932E+02 -0.293488286028E+02
+ POTENTIAL ENERGY[hartree] = -0.152643639974E+02 -0.150431825258E+02
+ KINETIC ENERGY [hartree] = 0.556333276298E-01 0.316145066272E+00
+ TEMPERATURE [K] = 11711.730 66553.731
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00015808 -15.2642567734 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009116 -15.2642567758 -2.44E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999961396 0.0000038604
+ Core density on regular grids: 7.9999524884 -0.0000475116
+ Total charge density on r-space grids: -0.0000436512
+ Total charge density g-space grids: -0.0000436512
+
+ Overlap energy of the core charge distribution: 0.00000052995106
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83955053338527
+ Hartree energy: 13.98002582811596
+ Exchange-correlation energy: -3.05149805102002
+
+ Total energy: -15.26425677580178
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264256779183629
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00088780 -0.01008765 0.01043611
+ 2 2 Cl -0.01460310 -0.00474359 -0.02730159
+ SUM OF ATOMIC FORCES -0.01549090 -0.01483124 -0.01686548 0.02728329
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 168
+ TIME [fs] = 16.800000
+ CONSERVED QUANTITY [hartree] = -0.139347652715E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.342345908803E+02 -0.293779105211E+02
+ POTENTIAL ENERGY[hartree] = -0.152642567792E+02 -0.150444984440E+02
+ KINETIC ENERGY [hartree] = 0.546009825455E-01 0.314588256250E+00
+ TEMPERATURE [K] = 11494.404 66225.997
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00006533 -15.2641497028 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999962139 0.0000037861
+ Core density on regular grids: 7.9999525828 -0.0000474172
+ Total charge density on r-space grids: -0.0000436311
+ Total charge density g-space grids: -0.0000436311
+
+ Overlap energy of the core charge distribution: 0.00000050527523
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83900908742921
+ Hartree energy: 13.98052224420177
+ Exchange-correlation energy: -3.05134592350040
+
+ Total energy: -15.26414970282825
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264149705117454
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00089261 -0.01011967 0.01047750
+ 2 2 Cl -0.01464685 -0.00430672 -0.02716709
+ SUM OF ATOMIC FORCES -0.01553946 -0.01442639 -0.01668960 0.02698404
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 169
+ TIME [fs] = 16.900000
+ CONSERVED QUANTITY [hartree] = -0.139347653494E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.06 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.342468803174E+02 -0.294067209933E+02
+ POTENTIAL ENERGY[hartree] = -0.152641497051E+02 -0.150457981556E+02
+ KINETIC ENERGY [hartree] = 0.535868718127E-01 0.313043869360E+00
+ TEMPERATURE [K] = 11280.917 65900.878
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00009378 -15.2640425285 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999962790 0.0000037210
+ Core density on regular grids: 7.9999524921 -0.0000475079
+ Total charge density on r-space grids: -0.0000437868
+ Total charge density g-space grids: -0.0000437868
+
+ Overlap energy of the core charge distribution: 0.00000048193102
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83851207695396
+ Hartree energy: 13.98099044711846
+ Exchange-correlation energy: -3.05120991829752
+
+ Total energy: -15.26404252852815
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264042531593770
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00089640 -0.01014890 0.01051708
+ 2 2 Cl -0.01469173 -0.00385513 -0.02702201
+ SUM OF ATOMIC FORCES -0.01558813 -0.01400403 -0.01650493 0.02667424
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 170
+ TIME [fs] = 17.000000
+ CONSERVED QUANTITY [hartree] = -0.139347652901E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.06 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.342375227518E+02 -0.294351374742E+02
+ POTENTIAL ENERGY[hartree] = -0.152640425316E+02 -0.150470819460E+02
+ KINETIC ENERGY [hartree] = 0.525906626444E-01 0.311511791673E+00
+ TEMPERATURE [K] = 11071.199 65578.351
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00023345 -15.2639353484 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00007449 -15.2639353698 -2.14E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999963433 0.0000036567
+ Core density on regular grids: 7.9999521184 -0.0000478816
+ Total charge density on r-space grids: -0.0000442249
+ Total charge density g-space grids: -0.0000442249
+
+ Overlap energy of the core charge distribution: 0.00000045983882
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83793933847429
+ Hartree energy: 13.98151454876326
+ Exchange-correlation energy: -3.05105410065504
+
+ Total energy: -15.26393536981273
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263935390503146
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00090206 -0.01017760 0.01055553
+ 2 2 Cl -0.01473393 -0.00338670 -0.02686639
+ SUM OF ATOMIC FORCES -0.01563599 -0.01356429 -0.01631086 0.02635372
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 171
+ TIME [fs] = 17.100000
+ CONSERVED QUANTITY [hartree] = -0.139347652331E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.342285173374E+02 -0.294631689354E+02
+ POTENTIAL ENERGY[hartree] = -0.152639353905E+02 -0.150483500948E+02
+ KINETIC ENERGY [hartree] = 0.516120274616E-01 0.309991910011E+00
+ TEMPERATURE [K] = 10865.180 65258.391
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00035142 -15.2638283368 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00010674 -15.2638283909 -5.41E-08
+ 3 DIIS/Diag. 0.54E-04 0.0 0.00002340 -15.2638284144 -2.35E-08
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999963984 0.0000036016
+ Core density on regular grids: 7.9999521097 -0.0000478903
+ Total charge density on r-space grids: -0.0000442887
+ Total charge density g-space grids: -0.0000442887
+
+ Overlap energy of the core charge distribution: 0.00000043892419
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83745407581242
+ Hartree energy: 13.98196992510795
+ Exchange-correlation energy: -3.05091723800062
+
+ Total energy: -15.26382841439013
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263828447703746
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00090582 -0.01020323 0.01059222
+ 2 2 Cl -0.01477797 -0.00290524 -0.02670163
+ SUM OF ATOMIC FORCES -0.01568378 -0.01310847 -0.01610941 0.02602549
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 172
+ TIME [fs] = 17.200000
+ CONSERVED QUANTITY [hartree] = -0.139347653499E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.342469706504E+02 -0.294909817361E+02
+ POTENTIAL ENERGY[hartree] = -0.152638284477E+02 -0.150496028760E+02
+ KINETIC ENERGY [hartree] = 0.506506466074E-01 0.308484111968E+00
+ TEMPERATURE [K] = 10662.793 64940.975
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00027073 -15.2637212902 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008143 -15.2637213232 -3.29E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999964508 0.0000035492
+ Core density on regular grids: 7.9999525607 -0.0000474393
+ Total charge density on r-space grids: -0.0000438900
+ Total charge density g-space grids: -0.0000438900
+
+ Overlap energy of the core charge distribution: 0.00000041911746
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83692962978100
+ Hartree energy: 13.98245758560558
+ Exchange-correlation energy: -3.05077334142481
+
+ Total energy: -15.26372132315484
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263721354356107
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00091087 -0.01022776 0.01062769
+ 2 2 Cl -0.01482017 -0.00241017 -0.02652756
+ SUM OF ATOMIC FORCES -0.01573104 -0.01263793 -0.01589987 0.02569025
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 173
+ TIME [fs] = 17.300000
+ CONSERVED QUANTITY [hartree] = -0.139347652930E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.342379865734E+02 -0.295184210704E+02
+ POTENTIAL ENERGY[hartree] = -0.152637213544E+02 -0.150508405550E+02
+ KINETIC ENERGY [hartree] = 0.497062111242E-01 0.306988285952E+00
+ TEMPERATURE [K] = 10463.974 64626.079
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00029379 -15.2636142006 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008705 -15.2636142415 -4.09E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999964943 0.0000035057
+ Core density on regular grids: 7.9999528306 -0.0000471694
+ Total charge density on r-space grids: -0.0000436636
+ Total charge density g-space grids: -0.0000436636
+
+ Overlap energy of the core charge distribution: 0.00000040035348
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83648172287991
+ Hartree energy: 13.98288263373276
+ Exchange-correlation energy: -3.05064338222836
+
+ Total energy: -15.26361424149628
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263614280011776
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00091346 -0.01024975 0.01066181
+ 2 2 Cl -0.01486497 -0.00190443 -0.02634582
+ SUM OF ATOMIC FORCES -0.01577843 -0.01215419 -0.01568401 0.02535096
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 174
+ TIME [fs] = 17.400000
+ CONSERVED QUANTITY [hartree] = -0.139347652328E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.342284693663E+02 -0.295454903135E+02
+ POTENTIAL ENERGY[hartree] = -0.152636142800E+02 -0.150520633925E+02
+ KINETIC ENERGY [hartree] = 0.487784181229E-01 0.305504321194E+00
+ TEMPERATURE [K] = 10268.659 64313.680
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00297134 -15.2634475687 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00177019 -15.2634479815 -4.13E-07
+ 3 DIIS/Diag. 0.64E-04 0.0 0.00106856 -15.2634482153 -2.34E-07
+ 4 DIIS/Diag. 0.86E-05 0.0 0.00001266 -15.2634485639 -3.49E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999965345 0.0000034655
+ Core density on regular grids: 7.9999527251 -0.0000472749
+ Total charge density on r-space grids: -0.0000438094
+ Total charge density g-space grids: -0.0000438094
+
+ Overlap energy of the core charge distribution: 0.00000038257122
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83614965431987
+ Hartree energy: 13.98333161197606
+ Exchange-correlation energy: -3.05059459657497
+
+ Total energy: -15.26344856394189
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263448563952554
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00091845 -0.01024836 0.01069493
+ 2 2 Cl -0.01491091 -0.00141734 -0.02616053
+ SUM OF ATOMIC FORCES -0.01582937 -0.01166570 -0.01546560 0.02501684
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 175
+ TIME [fs] = 17.500000
+ CONSERVED QUANTITY [hartree] = -0.139347064279E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.16 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.249439211474E+02 -0.295191956325E+02
+ POTENTIAL ENERGY[hartree] = -0.152634485640E+02 -0.150532713078E+02
+ KINETIC ENERGY [hartree] = 0.478670509897E-01 0.304032108221E+00
+ TEMPERATURE [K] = 10076.801 64003.755
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00599796 -15.2633383696 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00355985 -15.2633397427 -1.37E-06
+ 3 DIIS/Diag. 0.43E-04 0.0 0.00214165 -15.2633405594 -8.17E-07
+ 4 DIIS/Diag. 0.17E-04 0.0 0.00002009 -15.2633417872 -1.23E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999965687 0.0000034313
+ Core density on regular grids: 7.9999530758 -0.0000469242
+ Total charge density on r-space grids: -0.0000434929
+ Total charge density g-space grids: -0.0000434929
+
+ Overlap energy of the core charge distribution: 0.00000036571353
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83570526604441
+ Hartree energy: 13.98375499542170
+ Exchange-correlation energy: -3.05046679817686
+
+ Total energy: -15.26334178723129
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263341787285896
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00092264 -0.01026737 0.01072633
+ 2 2 Cl -0.01495317 -0.00088982 -0.02596267
+ SUM OF ATOMIC FORCES -0.01587581 -0.01115719 -0.01523634 0.02467125
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 176
+ TIME [fs] = 17.600000
+ CONSERVED QUANTITY [hartree] = -0.139347064613E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.249491944092E+02 -0.294932297165E+02
+ POTENTIAL ENERGY[hartree] = -0.152633417873E+02 -0.150544648901E+02
+ KINETIC ENERGY [hartree] = 0.469718155156E-01 0.302571538377E+00
+ TEMPERATURE [K] = 9888.339 63696.281
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00432773 -15.2632332160 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00255736 -15.2632339085 -6.92E-07
+ 3 DIIS/Diag. 0.21E-04 0.0 0.00153631 -15.2632343229 -4.14E-07
+ 4 DIIS/Diag. 0.13E-04 0.0 0.00001767 -15.2632349466 -6.24E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999965992 0.0000034008
+ Core density on regular grids: 7.9999530658 -0.0000469342
+ Total charge density on r-space grids: -0.0000435334
+ Total charge density g-space grids: -0.0000435334
+
+ Overlap energy of the core charge distribution: 0.00000034972690
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83522063308279
+ Hartree energy: 13.98421132819937
+ Exchange-correlation energy: -3.05033164135690
+
+ Total energy: -15.26323494658191
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263234946596896
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00092649 -0.01028526 0.01075684
+ 2 2 Cl -0.01499537 -0.00035337 -0.02575760
+ SUM OF ATOMIC FORCES -0.01592186 -0.01063864 -0.01500075 0.02432507
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 177
+ TIME [fs] = 17.700000
+ CONSERVED QUANTITY [hartree] = -0.139347064071E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.249406428541E+02 -0.294675088868E+02
+ POTENTIAL ENERGY[hartree] = -0.152632349466E+02 -0.150556443819E+02
+ KINETIC ENERGY [hartree] = 0.460923476408E-01 0.301122503401E+00
+ TEMPERATURE [K] = 9703.197 63391.235
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00153112 -15.2631279166 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00089858 -15.2631280024 -8.58E-08
+ 3 DIIS/Diag. 0.32E-05 0.0 0.00053959 -15.2631280539 -5.15E-08
+ 4 DIIS/Diag. 0.40E-05 0.0 0.00000340 -15.2631281314 -7.75E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999966246 0.0000033754
+ Core density on regular grids: 7.9999528721 -0.0000471279
+ Total charge density on r-space grids: -0.0000437525
+ Total charge density g-space grids: -0.0000437525
+
+ Overlap energy of the core charge distribution: 0.00000033456119
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83478012563081
+ Hartree energy: 13.98463214910013
+ Exchange-correlation energy: -3.05020512449618
+
+ Total energy: -15.26312813143810
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263128131422809
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00093053 -0.01030152 0.01078612
+ 2 2 Cl -0.01503698 0.00019141 -0.02554614
+ SUM OF ATOMIC FORCES -0.01596751 -0.01011011 -0.01476002 0.02397986
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 178
+ TIME [fs] = 17.800000
+ CONSERVED QUANTITY [hartree] = -0.139347063525E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.249320187773E+02 -0.294420286052E+02
+ POTENTIAL ENERGY[hartree] = -0.152631281314E+02 -0.150568100209E+02
+ KINETIC ENERGY [hartree] = 0.452283689836E-01 0.299684895904E+00
+ TEMPERATURE [K] = 9521.315 63088.595
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00022187 -15.2629958303 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00012779 -15.2629958329 -2.57E-09
+ 3 DIIS/Diag. 0.37E-05 0.0 0.00007680 -15.2629958343 -1.47E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999966377 0.0000033623
+ Core density on regular grids: 7.9999530439 -0.0000469561
+ Total charge density on r-space grids: -0.0000435938
+ Total charge density g-space grids: -0.0000435938
+
+ Overlap energy of the core charge distribution: 0.00000032016940
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83433235373620
+ Hartree energy: 13.98507732911371
+ Exchange-correlation energy: -3.05007022111072
+
+ Total energy: -15.26299583432547
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262995836519243
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00093063 -0.01022660 0.01074612
+ 2 2 Cl -0.01508225 0.00065351 -0.02526047
+ SUM OF ATOMIC FORCES -0.01601289 -0.00957309 -0.01451435 0.02363733
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 179
+ TIME [fs] = 17.900000
+ CONSERVED QUANTITY [hartree] = -0.139346803514E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.208267752672E+02 -0.293938986983E+02
+ POTENTIAL ENERGY[hartree] = -0.152629958365E+02 -0.150579618970E+02
+ KINETIC ENERGY [hartree] = 0.443800407580E-01 0.298258611797E+00
+ TEMPERATURE [K] = 9342.728 62788.339
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00033192 -15.2628900503 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00019641 -15.2628900517 -1.37E-09
+ 3 DIIS/Diag. 0.36E-05 0.0 0.00011790 -15.2628900524 -7.53E-10
+ 4 DIIS/Diag. 0.12E-05 0.0 0.00000215 -15.2628900535 -1.11E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999966534 0.0000033466
+ Core density on regular grids: 7.9999531237 -0.0000468763
+ Total charge density on r-space grids: -0.0000435298
+ Total charge density g-space grids: -0.0000435298
+
+ Overlap energy of the core charge distribution: 0.00000030650733
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83389546040490
+ Hartree energy: 13.98549698963835
+ Exchange-correlation energy: -3.04994719386015
+
+ Total energy: -15.26289005354363
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262890053543661
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00093458 -0.01024285 0.01077521
+ 2 2 Cl -0.01512316 0.00121446 -0.02503936
+ SUM OF ATOMIC FORCES -0.01605774 -0.00902839 -0.01426415 0.02329869
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 180
+ TIME [fs] = 18.000000
+ CONSERVED QUANTITY [hartree] = -0.139346804117E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.208362916630E+02 -0.293463564370E+02
+ POTENTIAL ENERGY[hartree] = -0.152628900535E+02 -0.150591003868E+02
+ KINETIC ENERGY [hartree] = 0.435470685879E-01 0.296843547668E+00
+ TEMPERATURE [K] = 9167.374 62490.444
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00025848 -15.2627841738 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00015161 -15.2627841745 -6.59E-10
+ 3 DIIS/Diag. 0.16E-05 0.0 0.00009091 -15.2627841748 -3.74E-10
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999966654 0.0000033346
+ Core density on regular grids: 7.9999532144 -0.0000467856
+ Total charge density on r-space grids: -0.0000434510
+ Total charge density g-space grids: -0.0000434510
+
+ Overlap energy of the core charge distribution: 0.00000029353367
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83347401408318
+ Hartree energy: 13.98590265090228
+ Exchange-correlation energy: -3.04982551712683
+
+ Total energy: -15.26278417484177
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262784175397076
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00093845 -0.01025772 0.01080318
+ 2 2 Cl -0.01516388 0.00178061 -0.02481268
+ SUM OF ATOMIC FORCES -0.01610233 -0.00847711 -0.01400951 0.02296547
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 181
+ TIME [fs] = 18.100000
+ CONSERVED QUANTITY [hartree] = -0.139346803679E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.208293880655E+02 -0.292993013631E+02
+ POTENTIAL ENERGY[hartree] = -0.152627841754E+02 -0.150602257116E+02
+ KINETIC ENERGY [hartree] = 0.427287411018E-01 0.295439598460E+00
+ TEMPERATURE [K] = 8995.102 62194.890
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00007853 -15.2626783114 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999966719 0.0000033281
+ Core density on regular grids: 7.9999533017 -0.0000466983
+ Total charge density on r-space grids: -0.0000433702
+ Total charge density g-space grids: -0.0000433702
+
+ Overlap energy of the core charge distribution: 0.00000028120965
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83303087580379
+ Hartree energy: 13.98632569897252
+ Exchange-correlation energy: -3.04969955116691
+
+ Total energy: -15.26267831141503
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262678311534817
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00094226 -0.01027131 0.01083005
+ 2 2 Cl -0.01520426 0.00235117 -0.02458091
+ SUM OF ATOMIC FORCES -0.01614652 -0.00792014 -0.01375086 0.02263902
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 182
+ TIME [fs] = 18.200000
+ CONSERVED QUANTITY [hartree] = -0.139346803196E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.07 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.208217615571E+02 -0.292527214741E+02
+ POTENTIAL ENERGY[hartree] = -0.152626783115E+02 -0.150613380885E+02
+ KINETIC ENERGY [hartree] = 0.419248068239E-01 0.294046660045E+00
+ TEMPERATURE [K] = 8825.861 61901.654
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00012432 -15.2625725758 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00001387 -15.2625725763 -4.83E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999966753 0.0000033247
+ Core density on regular grids: 7.9999532078 -0.0000467922
+ Total charge density on r-space grids: -0.0000434676
+ Total charge density g-space grids: -0.0000434676
+
+ Overlap energy of the core charge distribution: 0.00000026949889
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83266364272303
+ Hartree energy: 13.98668930341740
+ Exchange-correlation energy: -3.04959017570185
+
+ Total energy: -15.26257257629659
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262572576872998
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00094605 -0.01028355 0.01085605
+ 2 2 Cl -0.01524438 0.00292511 -0.02434514
+ SUM OF ATOMIC FORCES -0.01619044 -0.00735845 -0.01348909 0.02232112
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 183
+ TIME [fs] = 18.300000
+ CONSERVED QUANTITY [hartree] = -0.139346803712E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.208299041065E+02 -0.292066951497E+02
+ POTENTIAL ENERGY[hartree] = -0.152625725769E+02 -0.150624377305E+02
+ KINETIC ENERGY [hartree] = 0.411350189715E-01 0.292664629219E+00
+ TEMPERATURE [K] = 8659.597 61610.713
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00018410 -15.2624669530 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00002559 -15.2624669541 -1.14E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999966782 0.0000033218
+ Core density on regular grids: 7.9999528349 -0.0000471651
+ Total charge density on r-space grids: -0.0000438434
+ Total charge density g-space grids: -0.0000438434
+
+ Overlap energy of the core charge distribution: 0.00000025836724
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83224143193304
+ Hartree energy: 13.98709577960181
+ Exchange-correlation energy: -3.04946880781626
+
+ Total energy: -15.26246695414823
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262466955508653
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00094969 -0.01029443 0.01088076
+ 2 2 Cl -0.01528425 0.00350171 -0.02410447
+ SUM OF ATOMIC FORCES -0.01623394 -0.00679272 -0.01322371 0.02201246
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 184
+ TIME [fs] = 18.400000
+ CONSERVED QUANTITY [hartree] = -0.139346804940E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.208492897816E+02 -0.291612744683E+02
+ POTENTIAL ENERGY[hartree] = -0.152624669555E+02 -0.150635248459E+02
+ KINETIC ENERGY [hartree] = 0.403591372086E-01 0.291293403719E+00
+ TEMPERATURE [K] = 8496.262 61322.048
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00017759 -15.2623637279 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00004628 -15.2623637315 -3.60E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999966708 0.0000033292
+ Core density on regular grids: 7.9999527393 -0.0000472607
+ Total charge density on r-space grids: -0.0000439315
+ Total charge density g-space grids: -0.0000439315
+
+ Overlap energy of the core charge distribution: 0.00000024778261
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83187705931620
+ Hartree energy: 13.98745432350080
+ Exchange-correlation energy: -3.04935974583542
+
+ Total energy: -15.26236373146989
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262363736482373
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00095617 -0.01030619 0.01090586
+ 2 2 Cl -0.01532102 0.00408201 -0.02386140
+ SUM OF ATOMIC FORCES -0.01627719 -0.00622417 -0.01295555 0.02171482
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 185
+ TIME [fs] = 18.500000
+ CONSERVED QUANTITY [hartree] = -0.139346829724E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.212405973768E+02 -0.291184599976E+02
+ POTENTIAL ENERGY[hartree] = -0.152623637365E+02 -0.150645996507E+02
+ KINETIC ENERGY [hartree] = 0.395969171748E-01 0.289932882170E+00
+ TEMPERATURE [K] = 8335.802 61035.636
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00017615 -15.2622580399 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00010092 -15.2622580501 -1.02E-08
+ 3 DIIS/Diag. 0.53E-05 0.0 0.00006162 -15.2622580561 -6.00E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999966620 0.0000033380
+ Core density on regular grids: 7.9999529234 -0.0000470766
+ Total charge density on r-space grids: -0.0000437386
+ Total charge density g-space grids: -0.0000437386
+
+ Overlap energy of the core charge distribution: 0.00000023771486
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83149011453108
+ Hartree energy: 13.98783195208017
+ Exchange-correlation energy: -3.04924474418619
+
+ Total energy: -15.26225805609415
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262258065125881
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00095970 -0.01031508 0.01092893
+ 2 2 Cl -0.01536030 0.00466161 -0.02361343
+ SUM OF ATOMIC FORCES -0.01632001 -0.00565347 -0.01268450 0.02142897
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 186
+ TIME [fs] = 18.600000
+ CONSERVED QUANTITY [hartree] = -0.139346829386E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.212352675114E+02 -0.290760772423E+02
+ POTENTIAL ENERGY[hartree] = -0.152622580651E+02 -0.150656623303E+02
+ KINETIC ENERGY [hartree] = 0.388481269928E-01 0.288582964132E+00
+ TEMPERATURE [K] = 8178.169 60751.456
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00011694 -15.2621524673 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00007089 -15.2621524723 -5.02E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999966492 0.0000033508
+ Core density on regular grids: 7.9999531108 -0.0000468892
+ Total charge density on r-space grids: -0.0000435384
+ Total charge density g-space grids: -0.0000435384
+
+ Overlap energy of the core charge distribution: 0.00000022813567
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83111194304993
+ Hartree energy: 13.98820731612098
+ Exchange-correlation energy: -3.04913634336062
+
+ Total energy: -15.26215247228810
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262152479558960
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00096335 -0.01032282 0.01095118
+ 2 2 Cl -0.01539913 0.00524133 -0.02336255
+ SUM OF ATOMIC FORCES -0.01636248 -0.00508149 -0.01241138 0.02115643
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 187
+ TIME [fs] = 18.700000
+ CONSERVED QUANTITY [hartree] = -0.139346829074E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.212303297556E+02 -0.290341213734E+02
+ POTENTIAL ENERGY[hartree] = -0.152621524796E+02 -0.150667130798E+02
+ KINETIC ENERGY [hartree] = 0.381125489445E-01 0.287243550147E+00
+ TEMPERATURE [K] = 8023.318 60469.487
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00008074 -15.2620469827 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999966286 0.0000033714
+ Core density on regular grids: 7.9999529293 -0.0000470707
+ Total charge density on r-space grids: -0.0000436993
+ Total charge density g-space grids: -0.0000436993
+
+ Overlap energy of the core charge distribution: 0.00000021901842
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83066639035197
+ Hartree energy: 13.98862811561318
+ Exchange-correlation energy: -3.04900609143032
+
+ Total energy: -15.26204698268082
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262046984067133
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00096663 -0.01032934 0.01097196
+ 2 2 Cl -0.01543776 0.00582088 -0.02310787
+ SUM OF ATOMIC FORCES -0.01640439 -0.00450846 -0.01213591 0.02089763
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 188
+ TIME [fs] = 18.800000
+ CONSERVED QUANTITY [hartree] = -0.139346828655E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.07 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.212237241488E+02 -0.289925767073E+02
+ POTENTIAL ENERGY[hartree] = -0.152620469841E+02 -0.150677520899E+02
+ KINETIC ENERGY [hartree] = 0.373899628380E-01 0.285914541704E+00
+ TEMPERATURE [K] = 7871.202 60189.709
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00040975 -15.2619415890 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00004452 -15.2619415991 -1.02E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999966085 0.0000033915
+ Core density on regular grids: 7.9999530251 -0.0000469749
+ Total charge density on r-space grids: -0.0000435835
+ Total charge density g-space grids: -0.0000435835
+
+ Overlap energy of the core charge distribution: 0.00000021033805
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83041815263513
+ Hartree energy: 13.98890248647369
+ Exchange-correlation energy: -3.04892683234329
+
+ Total energy: -15.26194159913049
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261941610053174
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00097038 -0.01033521 0.01099304
+ 2 2 Cl -0.01547579 0.00639896 -0.02285251
+ SUM OF ATOMIC FORCES -0.01644616 -0.00393625 -0.01185947 0.02065472
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 189
+ TIME [fs] = 18.900000
+ CONSERVED QUANTITY [hartree] = -0.139346828295E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.212180425838E+02 -0.289514416061E+02
+ POTENTIAL ENERGY[hartree] = -0.152619416101E+02 -0.150687795477E+02
+ KINETIC ENERGY [hartree] = 0.366801498113E-01 0.284595841217E+00
+ TEMPERATURE [K] = 7721.774 59912.101
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00057919 -15.2618363343 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00006287 -15.2618363585 -2.42E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999965865 0.0000034135
+ Core density on regular grids: 7.9999532104 -0.0000467896
+ Total charge density on r-space grids: -0.0000433761
+ Total charge density g-space grids: -0.0000433761
+
+ Overlap energy of the core charge distribution: 0.00000020207102
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82998696036752
+ Hartree energy: 13.98931542425959
+ Exchange-correlation energy: -3.04880332899544
+
+ Total energy: -15.26183635853138
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261836383856238
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00097354 -0.01033991 0.01101239
+ 2 2 Cl -0.01551378 0.00697555 -0.02259284
+ SUM OF ATOMIC FORCES -0.01648732 -0.00336436 -0.01158045 0.02042688
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 190
+ TIME [fs] = 19.000000
+ CONSERVED QUANTITY [hartree] = -0.139346828087E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.212147504734E+02 -0.289107221791E+02
+ POTENTIAL ENERGY[hartree] = -0.152618363839E+02 -0.150697956363E+02
+ KINETIC ENERGY [hartree] = 0.359828966868E-01 0.283287352036E+00
+ TEMPERATURE [K] = 7574.991 59636.643
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00058909 -15.2617312133 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008223 -15.2617312541 -4.08E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999965600 0.0000034400
+ Core density on regular grids: 7.9999531134 -0.0000468866
+ Total charge density on r-space grids: -0.0000434466
+ Total charge density g-space grids: -0.0000434466
+
+ Overlap energy of the core charge distribution: 0.00000019419517
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82974473012435
+ Hartree energy: 13.98958110323258
+ Exchange-correlation energy: -3.04872166541444
+
+ Total energy: -15.26173125409641
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261731294925664
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00097730 -0.01034403 0.01103186
+ 2 2 Cl -0.01555099 0.00754921 -0.02233341
+ SUM OF ATOMIC FORCES -0.01652830 -0.00279482 -0.01130154 0.02021684
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 191
+ TIME [fs] = 19.100000
+ CONSERVED QUANTITY [hartree] = -0.139346827745E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.212093563691E+02 -0.288704008921E+02
+ POTENTIAL ENERGY[hartree] = -0.152617312949E+02 -0.150708005350E+02
+ KINETIC ENERGY [hartree] = 0.352979946539E-01 0.281988978437E+00
+ TEMPERATURE [K] = 7430.808 59363.314
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00058538 -15.2616262318 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00011030 -15.2616263074 -7.56E-08
+ 3 DIIS/Diag. 0.61E-04 0.0 0.00002091 -15.2616263406 -3.32E-08
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999965321 0.0000034679
+ Core density on regular grids: 7.9999525521 -0.0000474479
+ Total charge density on r-space grids: -0.0000439800
+ Total charge density g-space grids: -0.0000439800
+
+ Overlap energy of the core charge distribution: 0.00000018668964
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82934543651970
+ Hartree energy: 13.98997123404195
+ Exchange-correlation energy: -3.04860758160452
+
+ Total energy: -15.26162634058729
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261626387848274
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00098047 -0.01034684 0.01104977
+ 2 2 Cl -0.01558827 0.00812022 -0.02207022
+ SUM OF ATOMIC FORCES -0.01656874 -0.00222662 -0.01102045 0.02002327
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 192
+ TIME [fs] = 19.200000
+ CONSERVED QUANTITY [hartree] = -0.139346827530E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.212059538843E+02 -0.288304818973E+02
+ POTENTIAL ENERGY[hartree] = -0.152616263878E+02 -0.150717944197E+02
+ KINETIC ENERGY [hartree] = 0.346252391234E-01 0.280700625628E+00
+ TEMPERATURE [K] = 7289.182 59092.094
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00034720 -15.2615215799 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008727 -15.2615216255 -4.55E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999965001 0.0000034999
+ Core density on regular grids: 7.9999526360 -0.0000473640
+ Total charge density on r-space grids: -0.0000438640
+ Total charge density g-space grids: -0.0000438640
+
+ Overlap energy of the core charge distribution: 0.00000017953478
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82906077516319
+ Hartree energy: 13.99026890913985
+ Exchange-correlation energy: -3.04851587305869
+
+ Total energy: -15.26152162545494
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261521668989833
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00098400 -0.01034922 0.01106745
+ 2 2 Cl -0.01562483 0.00868718 -0.02180694
+ SUM OF ATOMIC FORCES -0.01660883 -0.00166204 -0.01073949 0.01984823
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 193
+ TIME [fs] = 19.300000
+ CONSERVED QUANTITY [hartree] = -0.139346827303E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.212023680574E+02 -0.287909579914E+02
+ POTENTIAL ENERGY[hartree] = -0.152615216690E+02 -0.150727774624E+02
+ KINETIC ENERGY [hartree] = 0.339644303732E-01 0.279422199746E+00
+ TEMPERATURE [K] = 7150.071 58822.964
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00034539 -15.2614170333 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009773 -15.2614170923 -5.89E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999964692 0.0000035308
+ Core density on regular grids: 7.9999526269 -0.0000473731
+ Total charge density on r-space grids: -0.0000438424
+ Total charge density g-space grids: -0.0000438424
+
+ Overlap energy of the core charge distribution: 0.00000017271210
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82866496668136
+ Hartree energy: 13.99065821063600
+ Exchange-correlation energy: -3.04840482606606
+
+ Total energy: -15.26141709227067
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261417147974647
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00098686 -0.01035029 0.01108386
+ 2 2 Cl -0.01566161 0.00925034 -0.02154023
+ SUM OF ATOMIC FORCES -0.01664846 -0.00109995 -0.01045636 0.01969053
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 194
+ TIME [fs] = 19.400000
+ CONSERVED QUANTITY [hartree] = -0.139346826954E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.211968659705E+02 -0.287518131871E+02
+ POTENTIAL ENERGY[hartree] = -0.152614171480E+02 -0.150737498319E+02
+ KINETIC ENERGY [hartree] = 0.333153724587E-01 0.278153607853E+00
+ TEMPERATURE [K] = 7013.433 58555.905
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00049353 -15.2613051770 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00029141 -15.2613053002 -1.23E-07
+ 3 DIIS/Diag. 0.82E-04 0.0 0.00017862 -15.2613053536 -5.34E-08
+ 4 DIIS/Diag. 0.12E-05 0.0 0.00000621 -15.2613054293 -7.57E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999964300 0.0000035700
+ Core density on regular grids: 7.9999522511 -0.0000477489
+ Total charge density on r-space grids: -0.0000441789
+ Total charge density g-space grids: -0.0000441789
+
+ Overlap energy of the core charge distribution: 0.00000016620417
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82842147752208
+ Hartree energy: 13.99092604033164
+ Exchange-correlation energy: -3.04831749711624
+
+ Total energy: -15.26130542929242
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261305429288869
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00098995 -0.01037933 0.01109250
+ 2 2 Cl -0.01569792 0.00983622 -0.02126699
+ SUM OF ATOMIC FORCES -0.01668787 -0.00054311 -0.01017449 0.01955250
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 195
+ TIME [fs] = 19.500000
+ CONSERVED QUANTITY [hartree] = -0.139346752951E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.200284593638E+02 -0.287070780393E+02
+ POTENTIAL ENERGY[hartree] = -0.152613054293E+02 -0.150747116555E+02
+ KINETIC ENERGY [hartree] = 0.326778103646E-01 0.276894757609E+00
+ TEMPERATURE [K] = 6879.216 58290.896
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00130444 -15.2611858796 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00079302 -15.2611862028 -3.23E-07
+ 3 DIIS/Diag. 0.64E-04 0.0 0.00048605 -15.2611863849 -1.82E-07
+ 4 DIIS/Diag. 0.72E-05 0.0 0.00001078 -15.2611866579 -2.73E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999963974 0.0000036026
+ Core density on regular grids: 7.9999522449 -0.0000477551
+ Total charge density on r-space grids: -0.0000441526
+ Total charge density g-space grids: -0.0000441526
+
+ Overlap energy of the core charge distribution: 0.00000015999458
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82823637531668
+ Hartree energy: 13.99117973219777
+ Exchange-correlation energy: -3.04826730912933
+
+ Total energy: -15.26118665785437
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261186657922867
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00099235 -0.01038379 0.01110714
+ 2 2 Cl -0.01573872 0.01039293 -0.02100001
+ SUM OF ATOMIC FORCES -0.01673107 0.00000914 -0.00989286 0.01943702
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 196
+ TIME [fs] = 19.600000
+ CONSERVED QUANTITY [hartree] = -0.139346606640E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.177183938877E+02 -0.286510133243E+02
+ POTENTIAL ENERGY[hartree] = -0.152611866579E+02 -0.150756630586E+02
+ KINETIC ENERGY [hartree] = 0.320515455407E-01 0.275645557547E+00
+ TEMPERATURE [K] = 6747.377 58027.919
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00258680 -15.2610802961 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00157612 -15.2610812744 -9.78E-07
+ 3 DIIS/Diag. 0.28E-04 0.0 0.00096664 -15.2610818636 -5.89E-07
+ 4 DIIS/Diag. 0.14E-04 0.0 0.00000847 -15.2610827560 -8.92E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999963564 0.0000036436
+ Core density on regular grids: 7.9999525151 -0.0000474849
+ Total charge density on r-space grids: -0.0000438413
+ Total charge density g-space grids: -0.0000438413
+
+ Overlap energy of the core charge distribution: 0.00000015406786
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82793919198432
+ Hartree energy: 13.99149135390763
+ Exchange-correlation energy: -3.04817783976891
+
+ Total energy: -15.26108275604316
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261082756207262
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00099541 -0.01038339 0.01112212
+ 2 2 Cl -0.01577415 0.01094035 -0.02073236
+ SUM OF ATOMIC FORCES -0.01676956 0.00055696 -0.00961023 0.01933610
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 197
+ TIME [fs] = 19.700000
+ CONSERVED QUANTITY [hartree] = -0.139346606410E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.177147523368E+02 -0.285954993091E+02
+ POTENTIAL ENERGY[hartree] = -0.152610827562E+02 -0.150766042753E+02
+ KINETIC ENERGY [hartree] = 0.314364551881E-01 0.274405917434E+00
+ TEMPERATURE [K] = 6617.890 57766.955
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00180557 -15.2609780193 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00110058 -15.2609784953 -4.76E-07
+ 3 DIIS/Diag. 0.11E-04 0.0 0.00067468 -15.2609787829 -2.88E-07
+ 4 DIIS/Diag. 0.11E-04 0.0 0.00000129 -15.2609792184 -4.36E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999963130 0.0000036870
+ Core density on regular grids: 7.9999522299 -0.0000477701
+ Total charge density on r-space grids: -0.0000440831
+ Total charge density g-space grids: -0.0000440831
+
+ Overlap energy of the core charge distribution: 0.00000014840941
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82763689379650
+ Hartree energy: 13.99180123049279
+ Exchange-correlation energy: -3.04808187487039
+
+ Total energy: -15.26097921840576
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.260979218383298
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00099872 -0.01038176 0.01113576
+ 2 2 Cl -0.01580899 0.01148082 -0.02046376
+ SUM OF ATOMIC FORCES -0.01680771 0.00109906 -0.00932801 0.01925406
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 198
+ TIME [fs] = 19.800000
+ CONSERVED QUANTITY [hartree] = -0.139346606876E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.177221167612E+02 -0.285405832356E+02
+ POTENTIAL ENERGY[hartree] = -0.152609792184E+02 -0.150775354619E+02
+ KINETIC ENERGY [hartree] = 0.308323681546E-01 0.273175747993E+00
+ TEMPERATURE [K] = 6490.720 57507.984
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00055728 -15.2608758019 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00033941 -15.2608758536 -5.17E-08
+ 3 DIIS/Diag. 0.52E-05 0.0 0.00020808 -15.2608758846 -3.10E-08
+ 4 DIIS/Diag. 0.47E-05 0.0 0.00000122 -15.2608759313 -4.66E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999962677 0.0000037323
+ Core density on regular grids: 7.9999522198 -0.0000477802
+ Total charge density on r-space grids: -0.0000440479
+ Total charge density g-space grids: -0.0000440479
+
+ Overlap energy of the core charge distribution: 0.00000014300545
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82734519643849
+ Hartree energy: 13.99210732806355
+ Exchange-correlation energy: -3.04799298252986
+
+ Total energy: -15.26087593125644
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.260875931249565
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00100167 -0.01038022 0.01114967
+ 2 2 Cl -0.01584369 0.01201549 -0.02019557
+ SUM OF ATOMIC FORCES -0.01684536 0.00163527 -0.00904590 0.01919032
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 199
+ TIME [fs] = 19.900000
+ CONSERVED QUANTITY [hartree] = -0.139346606699E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.177193157540E+02 -0.284862050071E+02
+ POTENTIAL ENERGY[hartree] = -0.152608759312E+02 -0.150784567708E+02
+ KINETIC ENERGY [hartree] = 0.302391045992E-01 0.271954960840E+00
+ TEMPERATURE [K] = 6365.828 57250.988
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00009763 -15.2607729689 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999962163 0.0000037837
+ Core density on regular grids: 7.9999520238 -0.0000479762
+ Total charge density on r-space grids: -0.0000441924
+ Total charge density g-space grids: -0.0000441924
+
+ Overlap energy of the core charge distribution: 0.00000013784299
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82704751293331
+ Hartree energy: 13.99242254152941
+ Exchange-correlation energy: -3.04790754495229
+
+ Total energy: -15.26077296888064
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.260772974129427
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00100489 -0.01037751 0.01116258
+ 2 2 Cl -0.01587761 0.01254229 -0.01992694
+ SUM OF ATOMIC FORCES -0.01688250 0.00216477 -0.00876436 0.01914469
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 200
+ TIME [fs] = 20.000000
+ CONSERVED QUANTITY [hartree] = -0.139346606464E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.06 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.177156074251E+02 -0.284323520192E+02
+ POTENTIAL ENERGY[hartree] = -0.152607729741E+02 -0.150793683518E+02
+ KINETIC ENERGY [hartree] = 0.296564875244E-01 0.270743468474E+00
+ TEMPERATURE [K] = 6243.178 56995.949
+ *******************************************************************************
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 6466 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 6466 0 0.0
+ flops 13 x 4 x 13 1068080 0 0.0
+ flops 17 x 4 x 13 1396720 0 0.0
+ flops 13 x 4 x 17 1396720 0 0.0
+ flops 13 x 13 x 4 1489904 0 0.0
+ flops 17 x 4 x 17 1826480 0 0.0
+ flops 13 x 17 x 4 1948336 0 0.0
+ flops 17 x 17 x 4 2547824 0 0.0
+ flops total 11674064 0 0.0
+ marketing flops 13622400
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 990 0.001 5. 6.08
+ MP_Allreduce 17962 0.011 16. 26.01
+ MP_Sync 4 0.000
+ MP_Alltoall 33779 0.024 1266. 1771.95
+ MP_Wait 45408 0.014
+ MP_ISend 15136 0.021 2311. 1665.15
+ MP_IRecv 15136 0.010 2311. 3540.25
+ MP_Memory 42248 0.026
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Kolafa, J.
+ JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
+ Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
+ http://dx.doi.org/10.1002/jcc.10385
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ NOSE, S. JOURNAL OF CHEMICAL PHYSICS, 81 (1), 511-519 (1984).
+ A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS
+ METHODS.
+ http://dx.doi.org/10.1063/1.447334
+
+
+ NOSE, S. MOLECULAR PHYSICS, 52 (2), 255-268 (1984).
+ A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE.
+ http://dx.doi.org/10.1080/00268978400101201
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.002 0.002 25.154 25.154
+ qs_mol_dyn_low 1 2.0 0.007 0.007 25.091 25.091
+ qs_forces 201 4.0 0.010 0.010 24.608 24.608
+ velocity_verlet 200 3.0 0.026 0.026 24.278 24.278
+ qs_energies_scf 201 5.0 0.007 0.007 20.203 20.203
+ scf_env_do_scf 201 6.0 0.006 0.006 16.242 16.242
+ scf_env_do_scf_inner_loop 701 7.0 0.066 0.066 16.235 16.235
+ rebuild_ks_matrix 902 8.3 0.002 0.002 11.653 11.653
+ qs_ks_build_kohn_sham_matrix 902 9.3 0.057 0.057 11.650 11.650
+ sum_up_and_integrate 902 10.3 0.029 0.029 9.992 9.992
+ integrate_v_rspace 902 11.3 9.327 9.327 9.961 9.961
+ qs_ks_update_qs_env 701 8.0 0.005 0.005 8.634 8.634
+ qs_rho_update_rho 902 8.2 0.004 0.004 8.126 8.126
+ calculate_rho_elec 902 9.2 7.266 7.266 8.121 8.121
+ qs_ks_update_qs_env_forces 201 5.0 0.001 0.001 3.042 3.042
+ init_scf_run 201 6.0 0.012 0.012 2.505 2.505
+ scf_env_initial_rho_setup 201 7.0 0.005 0.005 2.454 2.454
+ wfi_extrapolate 201 8.0 0.009 0.009 2.438 2.438
+ fft_wrap_pw1pw2 9221 11.9 0.043 0.043 1.489 1.489
+ build_core_hamiltonian_matrix_ 201 5.0 0.004 0.004 1.348 1.348
+ fft_wrap_pw1pw2_30 3809 12.4 0.124 0.124 1.279 1.279
+ qs_energies_init_hamiltonians 201 6.0 0.002 0.002 1.188 1.188
+ qs_vxc_create 902 10.3 0.010 0.010 0.903 0.903
+ xc_vxc_pw_create 902 11.3 0.093 0.093 0.893 0.893
+ dbcsr_mm_cannon_multiply 1892 10.4 0.072 0.072 0.841 0.841
+ density_rs2pw 902 10.2 0.013 0.013 0.838 0.838
+ cp_dbcsr_plus_fm_fm_t_native 1102 9.0 0.019 0.019 0.806 0.806
+ xc_rho_set_and_dset_create 902 12.3 0.016 0.016 0.797 0.797
+ build_core_hamiltonian_matrix 201 7.0 0.005 0.005 0.756 0.756
+ xc_functional_eval 902 13.3 0.753 0.753 0.753 0.753
+ fft3d_s 9222 13.9 0.737 0.737 0.749 0.749
+ calculate_dm_sparse 901 8.2 0.003 0.003 0.634 0.634
+ potential_pw2rs 902 12.3 0.014 0.014 0.530 0.530
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2015-11-11 08:42:47.385
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 5888
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/NoMaD Personal/gi
+ tlab/parser-cp2k/cp2kparser/tests/cp2
+ k_2.6.2/forces/outputfile/n
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2.inp b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/0/H2O-2.inp
similarity index 94%
rename from cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2.inp
rename to cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/0/H2O-2.inp
index 32ac1660db26fa434de4e001461b9cc078882905..8b21900d182dd7525812e004816e45b2b5f87095 100644
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2.inp
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/0/H2O-2.inp
@@ -37,15 +37,13 @@
&END KIND
&END SUBSYS
&PRINT
- &FORCES
- &EACH
- MD 1
- &END EACH
+ &FORCES ON
+ FILENAME =forces.xyz
&END FORCES
&END PRINT
&END FORCE_EVAL
&GLOBAL
- PROJECT H2O-2
+ PROJECT_NAME H2O-2
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2.out b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/0/H2O-2.out
similarity index 91%
rename from cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2.out
rename to cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/0/H2O-2.out
index 16c528aa95957b7c7228943b577df3528866d3c0..e6de1f4d906110e2abb8af3d25a2bb3bfecfb2a7 100644
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2.out
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/0/H2O-2.out
@@ -9,13 +9,13 @@
DBCSR| Communication thread load 87
- **** **** ****** ** PROGRAM STARTED AT 2015-11-06 15:50:01.613
+ **** **** ****** ** PROGRAM STARTED AT 2015-11-10 10:36:00.866
***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
** **** ****** PROGRAM STARTED BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 14223
+ ***** ** ** ** ** PROGRAM PROCESS ID 8721
**** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/NoMaD Personal/gi
tlab/parser-cp2k/cp2kparser/tests/cp2
- k_2.6.2/forces/outputfile/0
+ k_2.6.2/forces/singlexyzfile/1
CP2K| version string: CP2K version 2.6.2
CP2K| source code revision number: svn:15893
@@ -46,12 +46,12 @@
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 8070396 8070396 8070396 8070396
- MEMORY| MemFree 2847720 2847720 2847720 2847720
- MEMORY| Buffers 514664 514664 514664 514664
- MEMORY| Cached 2577032 2577032 2577032 2577032
- MEMORY| Slab 339368 339368 339368 339368
- MEMORY| SReclaimable 296216 296216 296216 296216
- MEMORY| MemLikelyFree 6235632 6235632 6235632 6235632
+ MEMORY| MemFree 2962272 2962272 2962272 2962272
+ MEMORY| Buffers 605468 605468 605468 605468
+ MEMORY| Cached 2157104 2157104 2157104 2157104
+ MEMORY| Slab 333964 333964 333964 333964
+ MEMORY| SReclaimable 293764 293764 293764 293764
+ MEMORY| MemLikelyFree 6018608 6018608 6018608 6018608
GENERATE| Preliminary Number of Bonds generated: 0
@@ -225,13 +225,13 @@
ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
MP_Group 5 0.000
- MP_Bcast 16 0.000 6. 0.41
- MP_Allreduce 195 0.000 14. 25.00
+ MP_Bcast 16 0.000 6. 0.40
+ MP_Allreduce 195 0.000 14. 32.55
MP_Sync 4 0.000
- MP_Alltoall 246 0.000 1191. 1585.56
+ MP_Alltoall 246 0.000 1191. 1902.20
MP_Wait 264 0.000
- MP_ISend 88 0.001 796. 100.36
- MP_IRecv 88 0.000 796. 1084.72
+ MP_ISend 88 0.001 796. 121.23
+ MP_IRecv 88 0.000 796. 1302.73
MP_Memory 264 0.000
-------------------------------------------------------------------------------
@@ -314,54 +314,57 @@
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
- CP2K 1 1.0 0.002 0.002 0.151 0.151
- qs_mol_dyn_low 1 2.0 0.002 0.002 0.106 0.106
- qs_forces 1 3.0 0.000 0.000 0.102 0.102
- qs_energies_scf 1 4.0 0.000 0.000 0.096 0.096
- scf_env_do_scf 1 5.0 0.000 0.000 0.087 0.087
- scf_env_do_scf_inner_loop 10 6.0 0.001 0.001 0.087 0.087
- rebuild_ks_matrix 11 7.7 0.000 0.000 0.049 0.049
- qs_ks_build_kohn_sham_matrix 11 8.7 0.001 0.001 0.049 0.049
- qs_ks_update_qs_env 10 7.0 0.000 0.000 0.044 0.044
- quickstep_create_force_env 1 2.0 0.000 0.000 0.043 0.043
- sum_up_and_integrate 11 9.7 0.000 0.000 0.030 0.030
- integrate_v_rspace 11 10.7 0.023 0.023 0.030 0.030
- create_qs_kind_set 1 3.0 0.000 0.000 0.030 0.030
- read_qs_kind 2 4.0 0.016 0.016 0.030 0.030
- qs_rho_update_rho 11 7.0 0.000 0.000 0.029 0.029
- calculate_rho_elec 11 8.0 0.017 0.017 0.029 0.029
- fft_wrap_pw1pw2 111 11.0 0.000 0.000 0.018 0.018
- fft_wrap_pw1pw2_30 45 11.6 0.001 0.001 0.014 0.014
- parser_read_line 6303 5.0 0.003 0.003 0.014 0.014
- qs_init_subsys 1 3.0 0.001 0.001 0.012 0.012
- density_rs2pw 11 9.0 0.000 0.000 0.011 0.011
- parser_read_line_low 8 6.0 0.010 0.010 0.011 0.011
- fft3d_s 112 12.9 0.008 0.008 0.010 0.010
+ CP2K 1 1.0 0.002 0.002 0.132 0.132
+ qs_mol_dyn_low 1 2.0 0.002 0.002 0.092 0.092
+ qs_forces 1 3.0 0.000 0.000 0.088 0.088
+ qs_energies_scf 1 4.0 0.000 0.000 0.083 0.083
+ scf_env_do_scf 1 5.0 0.000 0.000 0.075 0.075
+ scf_env_do_scf_inner_loop 10 6.0 0.001 0.001 0.074 0.074
+ rebuild_ks_matrix 11 7.7 0.000 0.000 0.044 0.044
+ qs_ks_build_kohn_sham_matrix 11 8.7 0.000 0.000 0.044 0.044
+ qs_ks_update_qs_env 10 7.0 0.000 0.000 0.040 0.040
+ quickstep_create_force_env 1 2.0 0.000 0.000 0.038 0.038
+ sum_up_and_integrate 11 9.7 0.000 0.000 0.027 0.027
+ integrate_v_rspace 11 10.7 0.021 0.021 0.027 0.027
+ create_qs_kind_set 1 3.0 0.000 0.000 0.026 0.026
+ read_qs_kind 2 4.0 0.015 0.015 0.026 0.026
+ qs_rho_update_rho 11 7.0 0.000 0.000 0.023 0.023
+ calculate_rho_elec 11 8.0 0.013 0.013 0.023 0.023
+ fft_wrap_pw1pw2 111 11.0 0.000 0.000 0.016 0.016
+ fft_wrap_pw1pw2_30 45 11.6 0.001 0.001 0.013 0.013
+ parser_read_line 6303 5.0 0.003 0.003 0.011 0.011
+ qs_init_subsys 1 3.0 0.001 0.001 0.011 0.011
+ density_rs2pw 11 9.0 0.000 0.000 0.010 0.010
+ fft3d_s 112 12.9 0.007 0.007 0.010 0.010
qs_vxc_create 11 9.7 0.000 0.000 0.010 0.010
- xc_vxc_pw_create 11 10.7 0.001 0.001 0.010 0.010
- qs_env_setup 1 4.0 0.000 0.000 0.009 0.009
- qs_env_rebuild_pw_env 3 4.3 0.000 0.000 0.009 0.009
- pw_env_rebuild 1 6.0 0.000 0.000 0.009 0.009
- xc_rho_set_and_dset_create 11 11.7 0.000 0.000 0.009 0.009
- cp_dbcsr_plus_fm_fm_t_native 11 7.9 0.000 0.000 0.009 0.009
+ xc_vxc_pw_create 11 10.7 0.001 0.001 0.009 0.009
+ parser_read_line_low 8 6.0 0.009 0.009 0.009 0.009
+ qs_env_setup 1 4.0 0.000 0.000 0.008 0.008
+ qs_env_rebuild_pw_env 3 4.3 0.000 0.000 0.008 0.008
+ pw_env_rebuild 1 6.0 0.000 0.000 0.008 0.008
+ xc_rho_set_and_dset_create 11 11.7 0.000 0.000 0.008 0.008
xc_functional_eval 11 12.7 0.008 0.008 0.008 0.008
- calculate_dm_sparse 10 7.0 0.000 0.000 0.008 0.008
- dbcsr_mm_cannon_multiply 11 8.9 0.001 0.001 0.007 0.007
- potential_pw2rs 11 11.7 0.000 0.000 0.006 0.006
- init_scf_run 1 5.0 0.000 0.000 0.006 0.006
+ cp_dbcsr_plus_fm_fm_t_native 11 7.9 0.000 0.000 0.007 0.007
+ calculate_dm_sparse 10 7.0 0.000 0.000 0.006 0.006
+ dbcsr_mm_cannon_multiply 11 8.9 0.000 0.000 0.005 0.005
+ init_scf_run 1 5.0 0.000 0.000 0.005 0.005
+ potential_pw2rs 11 11.7 0.000 0.000 0.005 0.005
scf_env_initial_rho_setup 1 6.0 0.000 0.000 0.005 0.005
- compute_max_radius 1 7.0 0.005 0.005 0.005 0.005
- qs_ks_update_qs_env_forces 1 4.0 0.000 0.000 0.005 0.005
+ compute_max_radius 1 7.0 0.004 0.004 0.004 0.004
+ qs_ks_update_qs_env_forces 1 4.0 0.000 0.000 0.004 0.004
pw_grid_setup 4 7.0 0.000 0.000 0.004 0.004
- eigensolver 10 7.0 0.000 0.000 0.004 0.004
+ eigensolver 10 7.0 0.000 0.000 0.003 0.003
pw_gather_s 56 12.5 0.003 0.003 0.003 0.003
- dbcsr_complete_redistribute 32 9.9 0.002 0.002 0.003 0.003
+ fft_wrap_pw1pw2_10 66 12.4 0.000 0.000 0.003 0.003
+ pw_grid_sort 4 8.0 0.002 0.002 0.003 0.003
+ pw_poisson_solve 11 9.7 0.002 0.002 0.003 0.003
+ dbcsr_complete_redistribute 32 9.9 0.001 0.001 0.003 0.003
-------------------------------------------------------------------------------
- **** **** ****** ** PROGRAM ENDED AT 2015-11-06 15:50:01.818
+ **** **** ****** ** PROGRAM ENDED AT 2015-11-10 10:36:01.066
***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
** **** ****** PROGRAM RAN BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 14223
+ ***** ** ** ** ** PROGRAM PROCESS ID 8721
**** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/NoMaD Personal/gi
tlab/parser-cp2k/cp2kparser/tests/cp2
- k_2.6.2/forces/outputfile/0
+ k_2.6.2/forces/singlexyzfile/1
diff --git a/cp2kparser/tests/cp2k_2.6.2/H2O-2.out b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/0/forces.xyz
similarity index 100%
rename from cp2kparser/tests/cp2k_2.6.2/H2O-2.out
rename to cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/0/forces.xyz
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2-1.ener b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/H2O-2-1.ener
similarity index 51%
rename from cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2-1.ener
rename to cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/H2O-2-1.ener
index 38b9289ab2246226e36beede8966c01ee9e1ee99..e697e759b652365ecd592e594040110791834e43 100644
--- a/cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2-1.ener
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/H2O-2-1.ener
@@ -1,2 +1,2 @@
# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
- 0 0.000000 0.002850134 300.000000000 -13.678862034 -13.675536878 0.000000000
+ 0 0.000000 0.001425067 300.000000000 -13.936448531 -13.934548442 0.000000000
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/H2O-2-RESTART.wfn b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/H2O-2-RESTART.wfn
new file mode 100644
index 0000000000000000000000000000000000000000..130c3bec3ecc6bc98d57c30beebe56728a7390b8
Binary files /dev/null and b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/H2O-2-RESTART.wfn differ
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/H2O-2-pos-1.xyz b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/H2O-2-pos-1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0e3fab42f01def99fd9fb8da538fed39135ca367
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/H2O-2-pos-1.xyz
@@ -0,0 +1,4 @@
+ 2
+ i = 0, time = 0.000, E = -13.9364485315
+ Na 0.0000000000 0.0000000000 -0.0655870000
+ Cl 0.0000000000 -0.7571360000 0.5205450000
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/NaCl.inp b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/NaCl.inp
new file mode 100644
index 0000000000000000000000000000000000000000..6fe4da33608b7cabfc00a20546c40304fb40fb62
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/NaCl.inp
@@ -0,0 +1,64 @@
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ BASIS_SET_FILE_NAME ../../../data/BASIS_SET
+ POTENTIAL_FILE_NAME ../../../data/POTENTIAL
+ &MGRID
+ CUTOFF 50
+ &END MGRID
+ &QS
+ EPS_DEFAULT 1.0E-6
+ &END QS
+ &SCF
+ EPS_SCF 1.0E-4
+ SCF_GUESS ATOMIC
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL Pade
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ ABC 6.0 6.0 6.0
+ &END CELL
+ &COORD
+ Na 0.000000 0.000000 -0.065587
+ Cl 0.000000 -0.757136 0.520545
+ &END COORD
+ &KIND Na
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &END KIND
+ &KIND Cl
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q7
+ &END KIND
+ &END SUBSYS
+ &PRINT
+ &FORCES ON
+ FILENAME =forces.xyz
+ &END FORCES
+ &END PRINT
+&END FORCE_EVAL
+&GLOBAL
+ PROJECT_NAME NaCl
+ RUN_TYPE MD
+ PRINT_LEVEL LOW
+&END GLOBAL
+&MOTION
+ &MD
+ ENSEMBLE NVT
+ STEPS 0
+ TIMESTEP 0.1
+ TEMPERATURE 300.0
+ &THERMOSTAT
+ &NOSE
+ LENGTH 3
+ YOSHIDA 3
+ TIMECON 100.0
+ MTS 2
+ &END NOSE
+ &END
+ &END MD
+&END MOTION
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/NaCl.out b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/NaCl.out
new file mode 100644
index 0000000000000000000000000000000000000000..41cd4d300025773b5ebcd9e4bdca9ff1dbed6bca
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/NaCl.out
@@ -0,0 +1,367 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2015-11-11 08:13:51.207
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 5006
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/NoMaD Personal/gi
+ tlab/parser-cp2k/cp2kparser/tests/cp2
+ k_2.6.2/forces/singlexyzfile/1
+
+ CP2K| version string: CP2K version 2.6.2
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name NaCl.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../../../data/BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../../../data/POTENTIAL
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name H2O-2
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type MD
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level LOW
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 8070396 8070396 8070396 8070396
+ MEMORY| MemFree 3556460 3556460 3556460 3556460
+ MEMORY| Buffers 543352 543352 543352 543352
+ MEMORY| Cached 2485740 2485740 2485740 2485740
+ MEMORY| Slab 329016 329016 329016 329016
+ MEMORY| SReclaimable 294180 294180 294180 294180
+ MEMORY| MemLikelyFree 6879732 6879732 6879732 6879732
+
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 50
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-04
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: DIRECT_P_MIXING
+ --------------------------------------------------------
+ No outer SCF
+
+ MD| Molecular Dynamics Protocol
+ MD| Ensemble Type NVT
+ MD| Number of Time Steps 0
+ MD| Time Step [fs] 0.10
+ MD| Temperature [K] 300.00
+ MD| Temperature tolerance [K] 0.00
+ MD| Print MD information every 1 step(s)
+ MD| File type Print frequency[steps] File names
+ MD| Coordinates 1 H2O-2-pos-1.xyz
+ MD| Velocities 1 H2O-2-vel-1.xyz
+ MD| Energies 1 H2O-2-1.ener
+ MD| Dump 20 H2O-2-1.restart
+
+ ROT| Rotational Analysis Info
+ ROT| Principal axes and moments of inertia in atomic units:
+ ROT| 1 2 3
+ ROT| EIGENVALUES 0.000000000E+00 0.832323074E+05 0.832323074E+05
+ ROT| X 0.000000000 0.000000000 1.000000000
+ ROT| Y -0.790742820 0.612148505 0.000000000
+ ROT| Z 0.612148505 0.790742820 0.000000000
+ ROT| Numer of Rotovibrational vectors: 5
+ ROT| Linear Molecule detected..
+
+ Calculation of degrees of freedom
+ Number of atoms: 2
+ Number of Intramolecular constraints: 0
+ Number of Intermolecular constraints: 0
+ Invariants(translation + rotations): 3
+ Degrees of freedom: 3
+
+
+ Restraints Information
+ Number of Intramolecular restraints: 0
+ Number of Intermolecular restraints: 0
+
+ THERMOSTAT| Thermostat Info for PARTICLES
+ THERMOSTAT| Type of thermostat Nose-Hoover-Chains
+ THERMOSTAT| Nose-Hoover-Chain length 3
+ THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 100.00
+ THERMOSTAT| Order of Yoshida integrator 3
+ THERMOSTAT| Number of multiple time steps 2
+ THERMOSTAT| Initial Potential Energy 0.000000
+ THERMOSTAT| Initial Kinetic Energy 0.000475
+ THERMOSTAT| End of Thermostat Info for PARTICLES
+
+ ************************** Velocities initialization **************************
+ Initial Temperature 300.00 K
+ COM velocity: 0.000000000000 0.000000000000 -0.000000000000
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: initial_guess
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 14.58139679 -13.4538970286 -1.35E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 6.57077844 -13.6695878959 -2.16E-01
+ 3 P_Mix/Diag. 0.40E+00 0.0 3.16008406 -13.7773296388 -1.08E-01
+ 4 P_Mix/Diag. 0.40E+00 0.0 2.45357060 -13.8411134710 -6.38E-02
+ 5 P_Mix/Diag. 0.40E+00 0.0 1.25065680 -13.8792385949 -3.81E-02
+ 6 P_Mix/Diag. 0.40E+00 0.0 0.91326537 -13.9020998776 -2.29E-02
+ 7 P_Mix/Diag. 0.40E+00 0.0 0.49828446 -13.9158250241 -1.37E-02
+ 8 P_Mix/Diag. 0.40E+00 0.0 0.35040230 -13.9240672806 -8.24E-03
+ 9 P_Mix/Diag. 0.40E+00 0.0 0.20187336 -13.9290165955 -4.95E-03
+ 10 P_Mix/Diag. 0.40E+00 0.0 0.13751445 -13.9319880353 -2.97E-03
+ 11 P_Mix/Diag. 0.40E+00 0.0 0.08201247 -13.9337716971 -1.78E-03
+ 12 DIIS/Diag. 0.13E-03 0.0 0.05796626 -13.9348422205 -1.07E-03
+ 13 DIIS/Diag. 0.25E-05 0.0 0.00032769 -13.9364485315 -1.61E-03
+ 14 DIIS/Diag. 0.36E-05 0.0 0.00020922 -13.9364485315 -1.74E-11
+ 15 DIIS/Diag. 0.28E-05 0.0 0.00007963 -13.9364485315 -6.41E-12
+
+ *** SCF run converged in 15 steps ***
+
+
+ Electronic density on regular grids: -7.9999701574 0.0000298426
+ Core density on regular grids: 7.9999557492 -0.0000442508
+ Total charge density on r-space grids: -0.0000144082
+ Total charge density g-space grids: -0.0000144082
+
+ Overlap energy of the core charge distribution: 0.24644913247492
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17630185964373
+ Hartree energy: 13.84904770968956
+ Exchange-correlation energy: -3.17591161705360
+
+ Total energy: -13.93644853147945
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.936448531490157
+
+
+ MD_ENERGIES| Initialization proceeding
+
+
+ ******************************** GO CP2K GO! **********************************
+ INITIAL POTENTIAL ENERGY[hartree] = -0.139364485315E+02
+ INITIAL KINETIC ENERGY[hartree] = 0.142506690448E-02
+ INITIAL TEMPERATURE[K] = 300.000
+ INITIAL VOLUME[bohr^3] = 0.145764026995E+04
+ INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
+ INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
+ ******************************** GO CP2K GO! **********************************
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 48 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 48 0 0.0
+ flops 13 x 13 x 4 21632 0 0.0
+ flops 13 x 17 x 4 28288 0 0.0
+ flops 17 x 17 x 4 36992 0 0.0
+ flops total 86912 0 0.0
+ marketing flops 115200
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 20 0.000 5. 0.41
+ MP_Allreduce 243 0.000 11. 19.47
+ MP_Sync 4 0.000
+ MP_Alltoall 361 0.000 2028. 2879.96
+ MP_Wait 384 0.000
+ MP_ISend 128 0.001 1000. 150.78
+ MP_IRecv 128 0.000 1000. 1585.26
+ MP_Memory 384 0.000
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ NOSE, S. JOURNAL OF CHEMICAL PHYSICS, 81 (1), 511-519 (1984).
+ A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS
+ METHODS.
+ http://dx.doi.org/10.1063/1.447334
+
+
+ NOSE, S. MOLECULAR PHYSICS, 52 (2), 255-268 (1984).
+ A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE.
+ http://dx.doi.org/10.1080/00268978400101201
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.002 0.002 0.428 0.428
+ qs_mol_dyn_low 1 2.0 0.002 0.002 0.359 0.359
+ qs_forces 1 3.0 0.000 0.000 0.355 0.355
+ qs_energies_scf 1 4.0 0.000 0.000 0.330 0.330
+ scf_env_do_scf 1 5.0 0.000 0.000 0.312 0.312
+ scf_env_do_scf_inner_loop 15 6.0 0.001 0.001 0.312 0.312
+ rebuild_ks_matrix 16 7.8 0.000 0.000 0.186 0.186
+ qs_ks_build_kohn_sham_matrix 16 8.8 0.001 0.001 0.186 0.186
+ qs_ks_update_qs_env 15 7.0 0.000 0.000 0.171 0.171
+ sum_up_and_integrate 16 9.8 0.000 0.000 0.160 0.160
+ integrate_v_rspace 16 10.8 0.150 0.150 0.159 0.159
+ qs_rho_update_rho 16 7.0 0.000 0.000 0.126 0.126
+ calculate_rho_elec 16 8.0 0.113 0.113 0.126 0.126
+ quickstep_create_force_env 1 2.0 0.000 0.000 0.066 0.066
+ create_qs_kind_set 1 3.0 0.000 0.000 0.037 0.037
+ read_qs_kind 2 4.0 0.020 0.020 0.037 0.037
+ qs_init_subsys 1 3.0 0.001 0.001 0.027 0.027
+ qs_env_setup 1 4.0 0.000 0.000 0.024 0.024
+ qs_env_rebuild_pw_env 3 4.3 0.000 0.000 0.024 0.024
+ pw_env_rebuild 1 6.0 0.000 0.000 0.024 0.024
+ fft_wrap_pw1pw2 161 11.1 0.001 0.001 0.023 0.023
+ compute_max_radius 1 7.0 0.019 0.019 0.019 0.019
+ fft_wrap_pw1pw2_30 65 11.6 0.002 0.002 0.019 0.019
+ parser_read_line 6798 5.0 0.004 0.004 0.017 0.017
+ qs_ks_update_qs_env_forces 1 4.0 0.000 0.000 0.015 0.015
+ qs_vxc_create 16 9.8 0.000 0.000 0.015 0.015
+ xc_vxc_pw_create 16 10.8 0.002 0.002 0.014 0.014
+ parser_read_line_low 9 6.0 0.014 0.014 0.014 0.014
+ density_rs2pw 16 9.0 0.000 0.000 0.014 0.014
+ fft3d_s 162 13.0 0.011 0.011 0.013 0.013
+ xc_rho_set_and_dset_create 16 11.8 0.000 0.000 0.013 0.013
+ xc_functional_eval 16 12.8 0.012 0.012 0.012 0.012
+ init_scf_run 1 5.0 0.000 0.000 0.012 0.012
+ scf_env_initial_rho_setup 1 6.0 0.000 0.000 0.012 0.012
+ cp_dbcsr_plus_fm_fm_t_native 16 7.9 0.000 0.000 0.011 0.011
+ calculate_dm_sparse 15 7.0 0.000 0.000 0.010 0.010
+ build_core_hamiltonian_matrix_ 1 4.0 0.000 0.000 0.009 0.009
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2015-11-11 08:13:51.730
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 5006
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/NoMaD Personal/gi
+ tlab/parser-cp2k/cp2kparser/tests/cp2
+ k_2.6.2/forces/singlexyzfile/1
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/forces.xyz b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/forces.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9e03fbe02950eb04ddec9260a8540def6b689984
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/1/forces.xyz
@@ -0,0 +1,7 @@
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00000002 1.58236053 -1.22549702
+ 2 2 Cl 0.00000025 -1.59622610 1.24074132
+ SUM OF ATOMIC FORCES 0.00000027 -0.01386557 0.01524430 0.02060686
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-1.ener b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-1.ener
new file mode 100644
index 0000000000000000000000000000000000000000..ac19deaba019b7603be72b52129259f88e8cb3c8
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-1.ener
@@ -0,0 +1,202 @@
+# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
+ 0 0.000000 0.001425067 300.000000000 -13.936448531 -13.934548442 0.000000000
+ 1 0.100000 0.002507632 527.897770684 -13.937533661 -13.934548860 0.557046055
+ 2 0.200000 0.006293850 1324.958830212 -13.941326201 -13.934550366 0.185201939
+ 3 0.300000 0.012755221 2685.183624409 -13.947800632 -13.934552926 0.188315427
+ 4 0.400000 0.021846287 4599.002336168 -13.956914640 -13.934556497 0.209578332
+ 5 0.500000 0.033504957 7053.343980435 -13.968609623 -13.934560995 0.128566223
+ 6 0.600000 0.047652921 10031.722995929 -13.982811502 -13.934566381 0.125847226
+ 7 0.700000 0.064196119 13514.337834696 -13.999431494 -13.934572600 0.174690105
+ 8 0.800000 0.083025390 17478.208941311 -14.018367225 -13.934579587 0.179789137
+ 9 0.900000 0.104017180 21897.325624978 -14.039503885 -13.934587255 0.167816771
+ 10 1.000000 0.127034217 26742.790133204 -14.062715402 -13.934595475 0.193797484
+ 11 1.100000 0.151926336 31982.990262907 -14.087865894 -13.934604209 0.166799721
+ 12 1.200000 0.178531308 37583.773995087 -14.114815376 -13.934617892 0.168605342
+ 13 1.300000 0.206675676 43508.625952667 -14.143397922 -13.934622319 0.166850415
+ 14 1.400000 0.236175991 49718.926927201 -14.173470501 -13.934631859 0.122523297
+ 15 1.500000 0.266839616 56174.123839116 -14.204866170 -13.934641540 0.125483929
+ 16 1.600000 0.298465799 62831.955024361 -14.237419573 -13.934651283 0.131628052
+ 17 1.700000 0.330846765 69648.680394898 -14.270963273 -13.934661052 0.155035670
+ 18 1.800000 0.363768928 76579.336736850 -14.305328979 -13.934670933 0.151133687
+ 19 1.900000 0.397014447 83578.064813390 -14.340348460 -13.934680679 0.173139950
+ 20 2.000000 0.430362278 90598.331158167 -14.375854741 -13.934690215 0.132173484
+ 21 2.100000 0.463588780 97593.055895389 -14.411717209 -13.934734645 0.124557995
+ 22 2.200000 0.496471665 104515.443406692 -14.447720190 -13.934759542 0.155389270
+ 23 2.300000 0.528791729 111319.348111743 -14.483713011 -13.934770085 0.165016393
+ 24 2.400000 0.560332553 117959.209672706 -14.519556161 -13.934778475 0.150703356
+ 25 2.500000 0.590884118 124390.816222219 -14.555106366 -13.934786454 0.128849301
+ 26 2.600000 0.620246009 130571.976793754 -14.590149286 -13.934715976 0.127479255
+ 27 2.700000 0.648227772 136462.597697406 -14.624712438 -13.934722992 0.160861453
+ 28 2.800000 0.674650767 142025.072228289 -14.658598952 -13.934730643 0.197887265
+ 29 2.900000 0.699352724 147225.240062887 -14.691698002 -13.934736418 0.129762892
+ 30 3.000000 0.722191016 152033.075853277 -14.723857151 -13.934682442 0.128352840
+ 31 3.100000 0.743039851 156422.098305449 -14.755110032 -13.934687138 0.192477643
+ 32 3.200000 0.761791271 160369.580150697 -14.785322318 -13.934691300 0.135240159
+ 33 3.300000 0.778362590 163858.115094552 -14.814411203 -13.934671055 0.136998404
+ 34 3.400000 0.792692545 166874.806181065 -14.842376630 -13.934673687 0.202653933
+ 35 3.500000 0.804740680 169411.136616043 -14.869158124 -13.934675685 0.209219468
+ 36 3.600000 0.814490425 171463.618189578 -14.894731655 -13.934676892 0.167774649
+ 37 3.700000 0.821946393 173033.221973381 -14.919121253 -13.934714976 0.137278248
+ 38 3.800000 0.827135058 174125.521131243 -14.942249743 -13.934715413 0.136173317
+ 39 3.900000 0.830104355 174750.607041028 -14.964162600 -13.934715431 0.128729709
+ 40 4.000000 0.830919817 174922.275093740 -14.984876775 -13.934716194 0.125254993
+ 41 4.100000 0.829663609 174657.822737179 -15.004413067 -13.934715446 0.146758131
+ 42 4.200000 0.826433319 173977.793448949 -15.022817468 -13.934729205 0.138367844
+ 43 4.300000 0.821339402 172905.440284008 -15.040095660 -13.934727788 0.162250376
+ 44 4.400000 0.814503099 171466.286199594 -15.056302644 -13.934726396 0.189771507
+ 45 4.500000 0.806054585 169687.735107030 -15.071527783 -13.934770776 0.124331039
+ 46 4.600000 0.796130838 167598.623372061 -15.085719268 -13.934762533 0.124629761
+ 47 4.700000 0.784872109 165228.475848203 -15.098983539 -13.934760795 0.165215617
+ 48 4.800000 0.772420425 162607.191775867 -15.111361806 -13.934758953 0.148756997
+ 49 4.900000 0.758918749 159764.867224273 -15.122923201 -13.934777403 0.138338810
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diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-1.restart b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-1.restart
new file mode 100644
index 0000000000000000000000000000000000000000..14de71d1f720c71692dbd87fdf96cef82edaecb6
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-1.restart
@@ -0,0 +1,171 @@
+ # Version information for this restart file
+ # current date 2015-11-11 08:35:59.219
+ # current working dir /home/lauri/Dropbox/NoMaD Personal/gitlab/parser-cp2k/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n
+ # Program compiled at ke 4.11.2015 08.48.42 +0200
+ # Program compiled on lauri-Lenovo-Z50-70
+ # Program compiled for Linux-x86-64-gfortran_basic
+ # Source code revision number svn:15893
+ &GLOBAL
+ PRINT_LEVEL LOW
+ PROJECT_NAME NaCl
+ RUN_TYPE MD
+ &END GLOBAL
+ &MOTION
+ &MD
+ ENSEMBLE NVT
+ STEPS 200
+ TIMESTEP 9.9999999999999992E-02
+ STEP_START_VAL 200
+ TIME_START_VAL 2.0000000000000071E+01
+ ECONS_START_VAL -1.3934548442284184E+01
+ TEMPERATURE 3.0000000000000000E+02
+ &THERMOSTAT
+ &NOSE
+ LENGTH 3
+ YOSHIDA 3
+ TIMECON 9.9999999999999986E+01
+ MTS 2
+ &COORD
+ 1.9790373495566027E+00 2.3636945115771475E+00 5.4725394741930895E+00
+ &END COORD
+ &VELOCITY
+ 1.9354734287932965E-03 1.0455845210901530E-03 1.2072507177084935E-02
+ &END VELOCITY
+ &MASS
+ 4.8711897697712084E+04 1.6237299232570693E+04 1.6237299232570693E+04
+ &END MASS
+ &FORCE
+ 1.1591180780974088E-06 1.1179662166844535E-05 1.0347369768932196E-06
+ &END FORCE
+ &END NOSE
+ &END THERMOSTAT
+ &AVERAGES T
+ &RESTART_AVERAGES
+ ITIMES_START 1
+ AVECPU 1.2177405232999934E-01
+ AVEHUGONIOT 0.0000000000000000E+00
+ AVETEMP_BARO 0.0000000000000000E+00
+ AVEPOT -1.5079368351817857E+01
+ AVEKIN 2.7074346847384984E-01
+ AVETEMP 5.6995948952901264E+04
+ AVEKIN_QM 0.0000000000000000E+00
+ AVETEMP_QM 0.0000000000000000E+00
+ AVEVOL 1.4576402699474390E+03
+ AVECELL_A 1.1338356797313891E+01
+ AVECELL_B 1.1338356797313891E+01
+ AVECELL_C 1.1338356797313891E+01
+ AVEALPHA 9.0000000000000043E+01
+ AVEBETA 9.0000000000000043E+01
+ AVEGAMMA 9.0000000000000043E+01
+ AVE_ECONS -2.8432352019169173E+01
+ AVE_PRESS 0.0000000000000000E+00
+ AVE_PXX 0.0000000000000000E+00
+ &END RESTART_AVERAGES
+ &END AVERAGES
+ &END MD
+ &END MOTION
+ &FORCE_EVAL
+ METHOD QS
+ &DFT
+ BASIS_SET_FILE_NAME ../../../data/BASIS_SET
+ POTENTIAL_FILE_NAME ../../../data/POTENTIAL
+ &SCF
+ EPS_SCF 1.0000000000000000E-04
+ SCF_GUESS ATOMIC
+ &END SCF
+ &QS
+ EPS_DEFAULT 9.9999999999999995E-07
+ &END QS
+ &MGRID
+ CUTOFF 5.0000000000000000E+01
+ &END MGRID
+ &XC
+ DENSITY_CUTOFF 1.0000000000000000E-10
+ GRADIENT_CUTOFF 1.0000000000000000E-10
+ TAU_CUTOFF 1.0000000000000000E-10
+ &XC_FUNCTIONAL NO_SHORTCUT
+ &PADE T
+ &END PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ A 6.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ B 0.0000000000000000E+00 6.0000000000000000E+00 0.0000000000000000E+00
+ C 0.0000000000000000E+00 0.0000000000000000E+00 6.0000000000000000E+00
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END CELL
+ &COORD
+Na 4.9848830523753378E-02 8.6896582516253362E-01 -7.1133754398490767E-01
+Cl -4.5574300963997297E-02 -1.3251144958461418E+00 9.4130303543868277E-01
+ &END COORD
+ &VELOCITY
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+ -9.7062139853352965E-05 -5.1290682811311209E-04 3.1008977361399360E-04
+ &END VELOCITY
+ &KIND Na
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &BASIS
+ 2
+ 2 0 1 6 3 3
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+ 0.2609908538000000E+01 0.3866064317000000E+00 -0.7371482500000000E-01 0.0000000000000000E+00 0.3764868181000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.9649711690000000E+00 0.5971408467000000E+00 -0.2186736173000000E+00 0.0000000000000000E+00 0.3922334703000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.3400394180000000E+00 0.1756759463000000E+00 -0.3011093430000000E-01 0.0000000000000000E+00 0.1808450956000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
+ 0.4324867760000000E-01 -0.1710460900000000E-02 0.1038887373500000E+01 0.1000000000000000E+01 0.5769892900000000E-02 0.0000000000000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.1169000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: NA
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 1
+ 0.8855093800000000E+00 1 -0.1238867130000000E+01
+ 2
+ 0.6611039000000000E+00 2 0.1847271350000000E+01 -0.2254090300000000E+00
+ 0.5820036200000001E+00
+ 0.8571192800000000E+00 1 0.4711325800000000E+00
+ # Potential name: GTH-PADE-Q1 for symbol: NA
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &KIND Cl
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q7
+ &BASIS
+ 2
+ 3 0 1 4 2 2
+ 0.2232175982800000E+01 0.3787841491000000E+00 0.0000000000000000E+00 0.1555383208000000E+00 0.0000000000000000E+00
+ 0.1378773629000000E+01 -0.1239706468000000E+00 0.0000000000000000E+00 -0.2931737153000000E+00 0.0000000000000000E+00
+ 0.4264909846000000E+00 -0.8298219996000000E+00 0.0000000000000000E+00 -0.5781090940000000E+00 0.0000000000000000E+00
+ 0.1366672601000000E+00 -0.3175034120000000E+00 0.1000000000000000E+01 -0.3901119426000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.7500000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: CL
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 2 5
+ 0.4100000000000000E+00 1 -0.6864754310000000E+01
+ 2
+ 0.3382083200000000E+00 2 0.9062239679999999E+01 -0.1961930360000000E+01
+ 0.5065682400000000E+01
+ 0.3761370900000000E+00 1 0.4465876400000000E+01
+ # Potential name: GTH-PADE-Q7 for symbol: CL
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &TOPOLOGY
+ NUMBER_OF_ATOMS 2
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END TOPOLOGY
+ &END SUBSYS
+ &PRINT
+ &FORCES ON
+ FILENAME =forces.xyz
+ &END FORCES
+ &END PRINT
+ &END FORCE_EVAL
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-1.restart.bak-1 b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-1.restart.bak-1
new file mode 100644
index 0000000000000000000000000000000000000000..411eab8ee26ee0f825aaf58a10ef019b62d3d039
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-1.restart.bak-1
@@ -0,0 +1,171 @@
+ # Version information for this restart file
+ # current date 2015-11-11 08:35:57.261
+ # current working dir /home/lauri/Dropbox/NoMaD Personal/gitlab/parser-cp2k/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n
+ # Program compiled at ke 4.11.2015 08.48.42 +0200
+ # Program compiled on lauri-Lenovo-Z50-70
+ # Program compiled for Linux-x86-64-gfortran_basic
+ # Source code revision number svn:15893
+ &GLOBAL
+ PRINT_LEVEL LOW
+ PROJECT_NAME NaCl
+ RUN_TYPE MD
+ &END GLOBAL
+ &MOTION
+ &MD
+ ENSEMBLE NVT
+ STEPS 200
+ TIMESTEP 9.9999999999999992E-02
+ STEP_START_VAL 180
+ TIME_START_VAL 1.8000000000000046E+01
+ ECONS_START_VAL -1.3934548442284184E+01
+ TEMPERATURE 3.0000000000000000E+02
+ &THERMOSTAT
+ &NOSE
+ LENGTH 3
+ YOSHIDA 3
+ TIMECON 9.9999999999999986E+01
+ MTS 2
+ &COORD
+ 1.8162647746537099E+00 2.2714974927093325E+00 4.4782162411274262E+00
+ &END COORD
+ &VELOCITY
+ 1.9990268876039340E-03 1.1976545039158112E-03 1.1974381827302434E-02
+ &END VELOCITY
+ &MASS
+ 4.8711897697712084E+04 1.6237299232570693E+04 1.6237299232570693E+04
+ &END MASS
+ &FORCE
+ 1.7294338210699174E-06 1.1929815478240311E-05 1.3758662968997228E-06
+ &END FORCE
+ &END NOSE
+ &END THERMOSTAT
+ &AVERAGES T
+ &RESTART_AVERAGES
+ ITIMES_START 1
+ AVECPU 1.2443170314444509E-01
+ AVEHUGONIOT 0.0000000000000000E+00
+ AVETEMP_BARO 0.0000000000000000E+00
+ AVEPOT -1.5059100386767753E+01
+ AVEKIN 2.9684354766797311E-01
+ AVETEMP 6.2490444498076729E+04
+ AVEKIN_QM 0.0000000000000000E+00
+ AVETEMP_QM 0.0000000000000000E+00
+ AVEVOL 1.4576402699474420E+03
+ AVECELL_A 1.1338356797313907E+01
+ AVECELL_B 1.1338356797313907E+01
+ AVECELL_C 1.1338356797313907E+01
+ AVEALPHA 9.0000000000000000E+01
+ AVEBETA 9.0000000000000000E+01
+ AVEGAMMA 9.0000000000000000E+01
+ AVE_ECONS -2.9346356437019931E+01
+ AVE_PRESS 0.0000000000000000E+00
+ AVE_PXX 0.0000000000000000E+00
+ &END RESTART_AVERAGES
+ &END AVERAGES
+ &END MD
+ &END MOTION
+ &FORCE_EVAL
+ METHOD QS
+ &DFT
+ BASIS_SET_FILE_NAME ../../../data/BASIS_SET
+ POTENTIAL_FILE_NAME ../../../data/POTENTIAL
+ &SCF
+ EPS_SCF 1.0000000000000000E-04
+ SCF_GUESS ATOMIC
+ &END SCF
+ &QS
+ EPS_DEFAULT 9.9999999999999995E-07
+ &END QS
+ &MGRID
+ CUTOFF 5.0000000000000000E+01
+ &END MGRID
+ &XC
+ DENSITY_CUTOFF 1.0000000000000000E-10
+ GRADIENT_CUTOFF 1.0000000000000000E-10
+ TAU_CUTOFF 1.0000000000000000E-10
+ &XC_FUNCTIONAL NO_SHORTCUT
+ &PADE T
+ &END PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ A 6.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ B 0.0000000000000000E+00 6.0000000000000000E+00 0.0000000000000000E+00
+ C 0.0000000000000000E+00 0.0000000000000000E+00 6.0000000000000000E+00
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END CELL
+ &COORD
+Na 4.8194101204619304E-02 8.3312826890259906E-01 -6.8520216230936659E-01
+Cl -4.1426746357780937E-02 -1.3004905269949791E+00 9.2593452457000591E-01
+ &END COORD
+ &VELOCITY
+ 4.1972576033684928E-05 8.9838679873671266E-04 -6.5863204056860602E-04
+ -9.2646959992799183E-05 -6.1344036224074145E-04 3.9616059609900024E-04
+ &END VELOCITY
+ &KIND Na
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &BASIS
+ 2
+ 2 0 1 6 3 3
+ 0.1766996857200000E+02 -0.1362341108000000E+00 0.2709525950000000E-01 0.0000000000000000E+00 0.7919629550000000E-01 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.6907180338000000E+01 -0.6458818040000000E-01 0.9874301500000000E-02 0.0000000000000000E+00 0.2184099565000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.2609908538000000E+01 0.3866064317000000E+00 -0.7371482500000000E-01 0.0000000000000000E+00 0.3764868181000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.9649711690000000E+00 0.5971408467000000E+00 -0.2186736173000000E+00 0.0000000000000000E+00 0.3922334703000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.3400394180000000E+00 0.1756759463000000E+00 -0.3011093430000000E-01 0.0000000000000000E+00 0.1808450956000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
+ 0.4324867760000000E-01 -0.1710460900000000E-02 0.1038887373500000E+01 0.1000000000000000E+01 0.5769892900000000E-02 0.0000000000000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.1169000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: NA
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 1
+ 0.8855093800000000E+00 1 -0.1238867130000000E+01
+ 2
+ 0.6611039000000000E+00 2 0.1847271350000000E+01 -0.2254090300000000E+00
+ 0.5820036200000001E+00
+ 0.8571192800000000E+00 1 0.4711325800000000E+00
+ # Potential name: GTH-PADE-Q1 for symbol: NA
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &KIND Cl
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q7
+ &BASIS
+ 2
+ 3 0 1 4 2 2
+ 0.2232175982800000E+01 0.3787841491000000E+00 0.0000000000000000E+00 0.1555383208000000E+00 0.0000000000000000E+00
+ 0.1378773629000000E+01 -0.1239706468000000E+00 0.0000000000000000E+00 -0.2931737153000000E+00 0.0000000000000000E+00
+ 0.4264909846000000E+00 -0.8298219996000000E+00 0.0000000000000000E+00 -0.5781090940000000E+00 0.0000000000000000E+00
+ 0.1366672601000000E+00 -0.3175034120000000E+00 0.1000000000000000E+01 -0.3901119426000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.7500000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: CL
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 2 5
+ 0.4100000000000000E+00 1 -0.6864754310000000E+01
+ 2
+ 0.3382083200000000E+00 2 0.9062239679999999E+01 -0.1961930360000000E+01
+ 0.5065682400000000E+01
+ 0.3761370900000000E+00 1 0.4465876400000000E+01
+ # Potential name: GTH-PADE-Q7 for symbol: CL
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &TOPOLOGY
+ NUMBER_OF_ATOMS 2
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END TOPOLOGY
+ &END SUBSYS
+ &PRINT
+ &FORCES ON
+ FILENAME =forces.xyz
+ &END FORCES
+ &END PRINT
+ &END FORCE_EVAL
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-1.restart.bak-2 b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-1.restart.bak-2
new file mode 100644
index 0000000000000000000000000000000000000000..540cd1081caf2120dbb93b79f8991bb210a7226a
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-1.restart.bak-2
@@ -0,0 +1,171 @@
+ # Version information for this restart file
+ # current date 2015-11-11 08:35:55.077
+ # current working dir /home/lauri/Dropbox/NoMaD Personal/gitlab/parser-cp2k/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n
+ # Program compiled at ke 4.11.2015 08.48.42 +0200
+ # Program compiled on lauri-Lenovo-Z50-70
+ # Program compiled for Linux-x86-64-gfortran_basic
+ # Source code revision number svn:15893
+ &GLOBAL
+ PRINT_LEVEL LOW
+ PROJECT_NAME NaCl
+ RUN_TYPE MD
+ &END GLOBAL
+ &MOTION
+ &MD
+ ENSEMBLE NVT
+ STEPS 200
+ TIMESTEP 9.9999999999999992E-02
+ STEP_START_VAL 160
+ TIME_START_VAL 1.6000000000000025E+01
+ ECONS_START_VAL -1.3934548442284184E+01
+ TEMPERATURE 3.0000000000000000E+02
+ &THERMOSTAT
+ &NOSE
+ LENGTH 3
+ YOSHIDA 3
+ TIMECON 9.9999999999999986E+01
+ MTS 2
+ &COORD
+ 1.6489305845817057E+00 2.1618379239955643E+00 3.4935363764522891E+00
+ &END COORD
+ &VELOCITY
+ 2.0463591651885093E-03 1.4921563506785527E-03 1.1833192820801803E-02
+ &END VELOCITY
+ &MASS
+ 4.8711897697712084E+04 1.6237299232570693E+04 1.6237299232570693E+04
+ &END MASS
+ &FORCE
+ 2.5445413983018025E-06 1.2504247485002937E-05 2.1680205610202307E-06
+ &END FORCE
+ &END NOSE
+ &END THERMOSTAT
+ &AVERAGES T
+ &RESTART_AVERAGES
+ ITIMES_START 1
+ AVECPU 1.2633905938124873E-01
+ AVEHUGONIOT 0.0000000000000000E+00
+ AVETEMP_BARO 0.0000000000000000E+00
+ AVEPOT -1.5033491790569380E+01
+ AVEKIN 3.2740030478547755E-01
+ AVETEMP 6.8923143977967280E+04
+ AVEKIN_QM 0.0000000000000000E+00
+ AVETEMP_QM 0.0000000000000000E+00
+ AVEVOL 1.4576402699474420E+03
+ AVECELL_A 1.1338356797313903E+01
+ AVECELL_B 1.1338356797313903E+01
+ AVECELL_C 1.1338356797313903E+01
+ AVEALPHA 9.0000000000000000E+01
+ AVEBETA 9.0000000000000000E+01
+ AVEGAMMA 9.0000000000000000E+01
+ AVE_ECONS -2.9141748364556300E+01
+ AVE_PRESS 0.0000000000000000E+00
+ AVE_PXX 0.0000000000000000E+00
+ &END RESTART_AVERAGES
+ &END AVERAGES
+ &END MD
+ &END MOTION
+ &FORCE_EVAL
+ METHOD QS
+ &DFT
+ BASIS_SET_FILE_NAME ../../../data/BASIS_SET
+ POTENTIAL_FILE_NAME ../../../data/POTENTIAL
+ &SCF
+ EPS_SCF 1.0000000000000000E-04
+ SCF_GUESS ATOMIC
+ &END SCF
+ &QS
+ EPS_DEFAULT 9.9999999999999995E-07
+ &END QS
+ &MGRID
+ CUTOFF 5.0000000000000000E+01
+ &END MGRID
+ &XC
+ DENSITY_CUTOFF 1.0000000000000000E-10
+ GRADIENT_CUTOFF 1.0000000000000000E-10
+ TAU_CUTOFF 1.0000000000000000E-10
+ &XC_FUNCTIONAL NO_SHORTCUT
+ &PADE T
+ &END PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ A 6.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ B 0.0000000000000000E+00 6.0000000000000000E+00 0.0000000000000000E+00
+ C 0.0000000000000000E+00 0.0000000000000000E+00 6.0000000000000000E+00
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END CELL
+ &COORD
+Na 4.6154114519663628E-02 7.8988871620985801E-01 -6.5335847094011024E-01
+Cl -3.7455101904942487E-02 -1.2713449554663236E+00 9.0629238525952538E-01
+ &END COORD
+ &VELOCITY
+ 5.1544537121556318E-05 1.0837490884100809E-03 -8.0115101979299412E-04
+ -8.9043560153595133E-05 -7.2031168220031323E-04 5.0566381400296502E-04
+ &END VELOCITY
+ &KIND Na
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &BASIS
+ 2
+ 2 0 1 6 3 3
+ 0.1766996857200000E+02 -0.1362341108000000E+00 0.2709525950000000E-01 0.0000000000000000E+00 0.7919629550000000E-01 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.6907180338000000E+01 -0.6458818040000000E-01 0.9874301500000000E-02 0.0000000000000000E+00 0.2184099565000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.2609908538000000E+01 0.3866064317000000E+00 -0.7371482500000000E-01 0.0000000000000000E+00 0.3764868181000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.9649711690000000E+00 0.5971408467000000E+00 -0.2186736173000000E+00 0.0000000000000000E+00 0.3922334703000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.3400394180000000E+00 0.1756759463000000E+00 -0.3011093430000000E-01 0.0000000000000000E+00 0.1808450956000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
+ 0.4324867760000000E-01 -0.1710460900000000E-02 0.1038887373500000E+01 0.1000000000000000E+01 0.5769892900000000E-02 0.0000000000000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.1169000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: NA
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 1
+ 0.8855093800000000E+00 1 -0.1238867130000000E+01
+ 2
+ 0.6611039000000000E+00 2 0.1847271350000000E+01 -0.2254090300000000E+00
+ 0.5820036200000001E+00
+ 0.8571192800000000E+00 1 0.4711325800000000E+00
+ # Potential name: GTH-PADE-Q1 for symbol: NA
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &KIND Cl
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q7
+ &BASIS
+ 2
+ 3 0 1 4 2 2
+ 0.2232175982800000E+01 0.3787841491000000E+00 0.0000000000000000E+00 0.1555383208000000E+00 0.0000000000000000E+00
+ 0.1378773629000000E+01 -0.1239706468000000E+00 0.0000000000000000E+00 -0.2931737153000000E+00 0.0000000000000000E+00
+ 0.4264909846000000E+00 -0.8298219996000000E+00 0.0000000000000000E+00 -0.5781090940000000E+00 0.0000000000000000E+00
+ 0.1366672601000000E+00 -0.3175034120000000E+00 0.1000000000000000E+01 -0.3901119426000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.7500000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: CL
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 2 5
+ 0.4100000000000000E+00 1 -0.6864754310000000E+01
+ 2
+ 0.3382083200000000E+00 2 0.9062239679999999E+01 -0.1961930360000000E+01
+ 0.5065682400000000E+01
+ 0.3761370900000000E+00 1 0.4465876400000000E+01
+ # Potential name: GTH-PADE-Q7 for symbol: CL
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &TOPOLOGY
+ NUMBER_OF_ATOMS 2
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END TOPOLOGY
+ &END SUBSYS
+ &PRINT
+ &FORCES ON
+ FILENAME =forces.xyz
+ &END FORCES
+ &END PRINT
+ &END FORCE_EVAL
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-1.restart.bak-3 b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-1.restart.bak-3
new file mode 100644
index 0000000000000000000000000000000000000000..c026ab4120f4f0e21c525f80eb1cb652835347c3
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-1.restart.bak-3
@@ -0,0 +1,171 @@
+ # Version information for this restart file
+ # current date 2015-11-11 08:35:53.144
+ # current working dir /home/lauri/Dropbox/NoMaD Personal/gitlab/parser-cp2k/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n
+ # Program compiled at ke 4.11.2015 08.48.42 +0200
+ # Program compiled on lauri-Lenovo-Z50-70
+ # Program compiled for Linux-x86-64-gfortran_basic
+ # Source code revision number svn:15893
+ &GLOBAL
+ PRINT_LEVEL LOW
+ PROJECT_NAME NaCl
+ RUN_TYPE MD
+ &END GLOBAL
+ &MOTION
+ &MD
+ ENSEMBLE NVT
+ STEPS 200
+ TIMESTEP 9.9999999999999992E-02
+ STEP_START_VAL 140
+ TIME_START_VAL 1.4000000000000000E+01
+ ECONS_START_VAL -1.3934548442284184E+01
+ TEMPERATURE 3.0000000000000000E+02
+ &THERMOSTAT
+ &NOSE
+ LENGTH 3
+ YOSHIDA 3
+ TIMECON 9.9999999999999986E+01
+ MTS 2
+ &COORD
+ 1.4778754287373219E+00 2.0147186220709705E+00 2.5245334100907812E+00
+ &END COORD
+ &VELOCITY
+ 2.0951595355398582E-03 2.1582983412251379E-03 1.1573234085905928E-02
+ &END VELOCITY
+ &MASS
+ 4.8711897697712084E+04 1.6237299232570693E+04 1.6237299232570693E+04
+ &END MASS
+ &FORCE
+ 3.7137434713259425E-06 1.3110570424240681E-05 4.5997417158850774E-06
+ &END FORCE
+ &END NOSE
+ &END THERMOSTAT
+ &AVERAGES T
+ &RESTART_AVERAGES
+ ITIMES_START 1
+ AVECPU 1.3056905256428630E-01
+ AVEHUGONIOT 0.0000000000000000E+00
+ AVETEMP_BARO 0.0000000000000000E+00
+ AVEPOT -1.5000255006963792E+01
+ AVEKIN 3.6330595882659017E-01
+ AVETEMP 7.6481874153005396E+04
+ AVEKIN_QM 0.0000000000000000E+00
+ AVETEMP_QM 0.0000000000000000E+00
+ AVEVOL 1.4576402699474411E+03
+ AVECELL_A 1.1338356797313891E+01
+ AVECELL_B 1.1338356797313891E+01
+ AVECELL_C 1.1338356797313891E+01
+ AVEALPHA 8.9999999999999943E+01
+ AVEBETA 8.9999999999999943E+01
+ AVEGAMMA 8.9999999999999943E+01
+ AVE_ECONS -2.8461935228126276E+01
+ AVE_PRESS 0.0000000000000000E+00
+ AVE_PXX 0.0000000000000000E+00
+ &END RESTART_AVERAGES
+ &END AVERAGES
+ &END MD
+ &END MOTION
+ &FORCE_EVAL
+ METHOD QS
+ &DFT
+ BASIS_SET_FILE_NAME ../../../data/BASIS_SET
+ POTENTIAL_FILE_NAME ../../../data/POTENTIAL
+ &SCF
+ EPS_SCF 1.0000000000000000E-04
+ SCF_GUESS ATOMIC
+ &END SCF
+ &QS
+ EPS_DEFAULT 9.9999999999999995E-07
+ &END QS
+ &MGRID
+ CUTOFF 5.0000000000000000E+01
+ &END MGRID
+ &XC
+ DENSITY_CUTOFF 1.0000000000000000E-10
+ GRADIENT_CUTOFF 1.0000000000000000E-10
+ TAU_CUTOFF 1.0000000000000000E-10
+ &XC_FUNCTIONAL NO_SHORTCUT
+ &PADE T
+ &END PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ A 6.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ B 0.0000000000000000E+00 6.0000000000000000E+00 0.0000000000000000E+00
+ C 0.0000000000000000E+00 0.0000000000000000E+00 6.0000000000000000E+00
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END CELL
+ &COORD
+Na 4.3658315888843058E-02 7.3776556276138960E-01 -6.1470312380365444E-01
+Cl -3.3620608075957070E-02 -1.2372304179710925E+00 8.8135778059900349E-01
+ &END COORD
+ &VELOCITY
+ 6.2853832015480170E-05 1.3053381657615242E-03 -9.7065768577228324E-04
+ -8.6415924285526309E-05 -8.4324065525049816E-04 6.3745049286260307E-04
+ &END VELOCITY
+ &KIND Na
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &BASIS
+ 2
+ 2 0 1 6 3 3
+ 0.1766996857200000E+02 -0.1362341108000000E+00 0.2709525950000000E-01 0.0000000000000000E+00 0.7919629550000000E-01 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.6907180338000000E+01 -0.6458818040000000E-01 0.9874301500000000E-02 0.0000000000000000E+00 0.2184099565000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.2609908538000000E+01 0.3866064317000000E+00 -0.7371482500000000E-01 0.0000000000000000E+00 0.3764868181000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.9649711690000000E+00 0.5971408467000000E+00 -0.2186736173000000E+00 0.0000000000000000E+00 0.3922334703000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ 0.3400394180000000E+00 0.1756759463000000E+00 -0.3011093430000000E-01 0.0000000000000000E+00 0.1808450956000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
+ 0.4324867760000000E-01 -0.1710460900000000E-02 0.1038887373500000E+01 0.1000000000000000E+01 0.5769892900000000E-02 0.0000000000000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.1169000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: NA
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 1
+ 0.8855093800000000E+00 1 -0.1238867130000000E+01
+ 2
+ 0.6611039000000000E+00 2 0.1847271350000000E+01 -0.2254090300000000E+00
+ 0.5820036200000001E+00
+ 0.8571192800000000E+00 1 0.4711325800000000E+00
+ # Potential name: GTH-PADE-Q1 for symbol: NA
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &KIND Cl
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q7
+ &BASIS
+ 2
+ 3 0 1 4 2 2
+ 0.2232175982800000E+01 0.3787841491000000E+00 0.0000000000000000E+00 0.1555383208000000E+00 0.0000000000000000E+00
+ 0.1378773629000000E+01 -0.1239706468000000E+00 0.0000000000000000E+00 -0.2931737153000000E+00 0.0000000000000000E+00
+ 0.4264909846000000E+00 -0.8298219996000000E+00 0.0000000000000000E+00 -0.5781090940000000E+00 0.0000000000000000E+00
+ 0.1366672601000000E+00 -0.3175034120000000E+00 0.1000000000000000E+01 -0.3901119426000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.7500000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: CL
+ # Basis set read from the basis set filename: ../../../data/BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 2 5
+ 0.4100000000000000E+00 1 -0.6864754310000000E+01
+ 2
+ 0.3382083200000000E+00 2 0.9062239679999999E+01 -0.1961930360000000E+01
+ 0.5065682400000000E+01
+ 0.3761370900000000E+00 1 0.4465876400000000E+01
+ # Potential name: GTH-PADE-Q7 for symbol: CL
+ # Potential read from the potential filename: ../../../data/POTENTIAL
+ &END POTENTIAL
+ &END KIND
+ &TOPOLOGY
+ NUMBER_OF_ATOMS 2
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END TOPOLOGY
+ &END SUBSYS
+ &PRINT
+ &FORCES ON
+ FILENAME =forces.xyz
+ &END FORCES
+ &END PRINT
+ &END FORCE_EVAL
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-RESTART.wfn b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-RESTART.wfn
new file mode 100644
index 0000000000000000000000000000000000000000..b7898a42527c53cdde0bca15e5dd4a726c59cacc
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diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-RESTART.wfn.bak-1 b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-RESTART.wfn.bak-1
new file mode 100644
index 0000000000000000000000000000000000000000..37d83a2445b3a4cfcba64b52373b1642528ea41c
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diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-RESTART.wfn.bak-2 b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-RESTART.wfn.bak-2
new file mode 100644
index 0000000000000000000000000000000000000000..6d5121ea4116cd5b306ca833e4b6cd3c2ea8ce3b
Binary files /dev/null and b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-RESTART.wfn.bak-2 differ
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-RESTART.wfn.bak-3 b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-RESTART.wfn.bak-3
new file mode 100644
index 0000000000000000000000000000000000000000..e2e6752be5ab0a66de7d64d64cff44ff702929e0
Binary files /dev/null and b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-RESTART.wfn.bak-3 differ
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-pos-1.xyz b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-pos-1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5f1a46e0f9aab3cc68de232ac70540353efddc0f
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl-pos-1.xyz
@@ -0,0 +1,804 @@
+ 2
+ i = 0, time = 0.000, E = -13.9364485315
+ Na 0.0000000000 0.0000000000 -0.0655870000
+ Cl 0.0000000000 -0.7571360000 0.5205450000
+ 2
+ i = 1, time = 0.100, E = -13.9375336611
+ Na 0.0004116190 0.0002351486 -0.0655650701
+ Cl -0.0002669175 -0.7572894541 0.5205318461
+ 2
+ i = 2, time = 0.200, E = -13.9413262006
+ Na 0.0008233195 0.0008114223 -0.0658072926
+ Cl -0.0005339056 -0.7576660578 0.5206921157
+ 2
+ i = 3, time = 0.300, E = -13.9478006324
+ Na 0.0012354046 0.0017279391 -0.0663128342
+ Cl -0.0008011786 -0.7582652503 0.5210252721
+ 2
+ i = 4, time = 0.400, E = -13.9569146396
+ Na 0.0016481720 0.0029832693 -0.0670804398
+ Cl -0.0010689475 -0.7590861229 0.5215305097
+ 2
+ i = 5, time = 0.500, E = -13.9686096232
+ Na 0.0020619113 0.0045754379 -0.0681084358
+ Cl -0.0013374176 -0.7601274194 0.5222067563
+ 2
+ i = 6, time = 0.600, E = -13.9828115016
+ Na 0.0024769014 0.0065019290 -0.0693947348
+ Cl -0.0016067876 -0.7613875384 0.5230526753
+ 2
+ i = 7, time = 0.700, E = -13.9994314941
+ Na 0.0028934081 0.0087596895 -0.0709368392
+ Cl -0.0018772478 -0.7628645346 0.5240666677
+ 2
+ i = 8, time = 0.800, E = -14.0183672253
+ Na 0.0033116816 0.0113451335 -0.0727318462
+ Cl -0.0021489781 -0.7645561202 0.5252468745
+ 2
+ i = 9, time = 0.900, E = -14.0395038852
+ Na 0.0037319547 0.0142541505 -0.0747764552
+ Cl -0.0024221476 -0.7664596688 0.5265911806
+ 2
+ i = 10, time = 1.000, E = -14.0627154019
+ Na 0.0041544405 0.0174821111 -0.0770669726
+ Cl -0.0026969121 -0.7685722171 0.5280972169
+ 2
+ i = 11, time = 1.100, E = -14.0878658944
+ Na 0.0045793306 0.0210238738 -0.0795993193
+ Cl -0.0029734140 -0.7708904673 0.5297623634
+ 2
+ i = 12, time = 1.200, E = -14.1148153756
+ Na 0.0050067935 0.0248737928 -0.0823690367
+ Cl -0.0032517805 -0.7734107900 0.5315837524
+ 2
+ i = 13, time = 1.300, E = -14.1433979217
+ Na 0.0054369734 0.0290257250 -0.0853712938
+ Cl -0.0035321228 -0.7761292254 0.5335582706
+ 2
+ i = 14, time = 1.400, E = -14.1734705010
+ Na 0.0058699882 0.0334730380 -0.0886008914
+ Cl -0.0038145355 -0.7790414864 0.5356825605
+ 2
+ i = 15, time = 1.500, E = -14.2048661698
+ Na 0.0063059295 0.0382086225 -0.0920522768
+ Cl -0.0040990957 -0.7821429630 0.5379530277
+ 2
+ i = 16, time = 1.600, E = -14.2374195733
+ Na 0.0067448609 0.0432248950 -0.0957195454
+ Cl -0.0043858621 -0.7854287209 0.5403658394
+ 2
+ i = 17, time = 1.700, E = -14.2709632725
+ Na 0.0071868176 0.0485138136 -0.0995964529
+ Cl -0.0046748751 -0.7888935085 0.5429169308
+ 2
+ i = 18, time = 1.800, E = -14.3053289795
+ Na 0.0076318062 0.0540668813 -0.1036764180
+ Cl -0.0049661563 -0.7925317556 0.5456020040
+ 2
+ i = 19, time = 1.900, E = -14.3403484602
+ Na 0.0080798041 0.0598751625 -0.1079525361
+ Cl -0.0052597079 -0.7963375816 0.5484165353
+ 2
+ i = 20, time = 2.000, E = -14.3758547410
+ Na 0.0085307596 0.0659292922 -0.1124175860
+ Cl -0.0055555130 -0.8003047983 0.5513557773
+ 2
+ i = 21, time = 2.100, E = -14.4117172095
+ Na 0.0089845918 0.0722194893 -0.1170640402
+ Cl -0.0058535359 -0.8044269175 0.5544147648
+ 2
+ i = 22, time = 2.200, E = -14.4477201903
+ Na 0.0094411915 0.0787355521 -0.1218840713
+ Cl -0.0061537214 -0.8086971462 0.5575883175
+ 2
+ i = 23, time = 2.300, E = -14.4837130109
+ Na 0.0099004208 0.0854669228 -0.1268695697
+ Cl -0.0064559961 -0.8131084289 0.5608710506
+ 2
+ i = 24, time = 2.400, E = -14.5195561614
+ Na 0.0103621149 0.0924026741 -0.1320121636
+ Cl -0.0067602685 -0.8176534396 0.5642573880
+ 2
+ i = 25, time = 2.500, E = -14.5551063656
+ Na 0.0108260821 0.0995315391 -0.1373032313
+ Cl -0.0070664292 -0.8223246039 0.5677415704
+ 2
+ i = 26, time = 2.600, E = -14.5901492857
+ Na 0.0112921052 0.1068419400 -0.1427339222
+ Cl -0.0073743520 -0.8271141203 0.5713176704
+ 2
+ i = 27, time = 2.700, E = -14.6247124382
+ Na 0.0117599437 0.1143220364 -0.1482951858
+ Cl -0.0076838950 -0.8320139957 0.5749796117
+ 2
+ i = 28, time = 2.800, E = -14.6585989518
+ Na 0.0122293339 0.1219597306 -0.1539777902
+ Cl -0.0079949011 -0.8370160544 0.5787211830
+ 2
+ i = 29, time = 2.900, E = -14.6916980020
+ Na 0.0126999916 0.1297427203 -0.1597723540
+ Cl -0.0083071992 -0.8421119785 0.5825360609
+ 2
+ i = 30, time = 3.000, E = -14.7238571514
+ Na 0.0131716144 0.1376585479 -0.1656693827
+ Cl -0.0086206060 -0.8472933462 0.5864178357
+ 2
+ i = 31, time = 3.100, E = -14.7551100324
+ Na 0.0136438833 0.1456946796 -0.1716593050
+ Cl -0.0089349266 -0.8525516920 0.5903600372
+ 2
+ i = 32, time = 3.200, E = -14.7853223180
+ Na 0.0141164660 0.1538384866 -0.1777325073
+ Cl -0.0092499573 -0.8578784987 0.5943561598
+ 2
+ i = 33, time = 3.300, E = -14.8144112034
+ Na 0.0145890185 0.1620773266 -0.1838793706
+ Cl -0.0095654862 -0.8632652592 0.5983996894
+ 2
+ i = 34, time = 3.400, E = -14.8423766305
+ Na 0.0150611880 0.1703986244 -0.1900903180
+ Cl -0.0098812949 -0.8687035384 0.6024841384
+ 2
+ i = 35, time = 3.500, E = -14.8691581241
+ Na 0.0155326156 0.1787898837 -0.1963558492
+ Cl -0.0101971605 -0.8741849830 0.6066030697
+ 2
+ i = 36, time = 3.600, E = -14.8947316547
+ Na 0.0160029389 0.1872387580 -0.2026665813
+ Cl -0.0105128576 -0.8797013759 0.6107501276
+ 2
+ i = 37, time = 3.700, E = -14.9191212530
+ Na 0.0164717944 0.1957331051 -0.2090132891
+ Cl -0.0108281596 -0.8852446772 0.6149190679
+ 2
+ i = 38, time = 3.800, E = -14.9422497429
+ Na 0.0169388206 0.2042610303 -0.2153869320
+ Cl -0.0111428403 -0.8908070558 0.6191037780
+ 2
+ i = 39, time = 3.900, E = -14.9641625999
+ Na 0.0174036601 0.2128109456 -0.2217787112
+ Cl -0.0114566758 -0.8963809317 0.6232983186
+ 2
+ i = 40, time = 4.000, E = -14.9848767750
+ Na 0.0178659623 0.2213716172 -0.2281800977
+ Cl -0.0117694456 -0.9019590080 0.6274969446
+ 2
+ i = 41, time = 4.100, E = -15.0044130666
+ Na 0.0183253851 0.2299322001 -0.2345828595
+ Cl -0.0120809344 -0.9075342933 0.6316941259
+ 2
+ i = 42, time = 4.200, E = -15.0228174681
+ Na 0.0187815982 0.2384822835 -0.2409790942
+ Cl -0.0123909339 -0.9131001306 0.6358845708
+ 2
+ i = 43, time = 4.300, E = -15.0400956603
+ Na 0.0192342851 0.2470119232 -0.2473612563
+ Cl -0.0126992431 -0.9186502159 0.6400632484
+ 2
+ i = 44, time = 4.400, E = -15.0563026443
+ Na 0.0196831441 0.2555116777 -0.2537221799
+ Cl -0.0130056710 -0.9241786162 0.6442254002
+ 2
+ i = 45, time = 4.500, E = -15.0715277834
+ Na 0.0201278906 0.2639726340 -0.2600550985
+ Cl -0.0133100370 -0.9296797819 0.6483665568
+ 2
+ i = 46, time = 4.600, E = -15.0857192683
+ Na 0.0205682581 0.2723864294 -0.2663536679
+ Cl -0.0136121709 -0.9351485565 0.6524825555
+ 2
+ i = 47, time = 4.700, E = -15.0989835393
+ Na 0.0210039998 0.2807452720 -0.2726119810
+ Cl -0.0139119144 -0.9405801820 0.6565695472
+ 2
+ i = 48, time = 4.800, E = -15.1113618064
+ Na 0.0214348891 0.2890419517 -0.2788245595
+ Cl -0.0142091231 -0.9459702981 0.6606239887
+ 2
+ i = 49, time = 4.900, E = -15.1229232012
+ Na 0.0218607212 0.2972698488 -0.2849863715
+ Cl -0.0145036659 -0.9513149411 0.6646426549
+ 2
+ i = 50, time = 5.000, E = -15.1336756320
+ Na 0.0222813126 0.3054229375 -0.2910928336
+ Cl -0.0147954245 -0.9566105401 0.6686226419
+ 2
+ i = 51, time = 5.100, E = -15.1436626665
+ Na 0.0226965021 0.3134957859 -0.2971398123
+ Cl -0.0150842956 -0.9618539088 0.6725613612
+ 2
+ i = 52, time = 5.200, E = -15.1529783562
+ Na 0.0231061509 0.3214835419 -0.3031236196
+ Cl -0.0153701910 -0.9670422291 0.6764565362
+ 2
+ i = 53, time = 5.300, E = -15.1616438507
+ Na 0.0235101420 0.3293819405 -0.3090410037
+ Cl -0.0156530356 -0.9721730512 0.6803061962
+ 2
+ i = 54, time = 5.400, E = -15.1697021904
+ Na 0.0239083804 0.3371872832 -0.3148891395
+ Cl -0.0159327686 -0.9772442733 0.6841086664
+ 2
+ i = 55, time = 5.500, E = -15.1771950261
+ Na 0.0243007921 0.3448964188 -0.3206656155
+ Cl -0.0162093432 -0.9822541247 0.6878625573
+ 2
+ i = 56, time = 5.600, E = -15.1841599512
+ Na 0.0246873237 0.3525067232 -0.3263684204
+ Cl -0.0164827257 -0.9872011488 0.6915667523
+ 2
+ i = 57, time = 5.700, E = -15.1906321119
+ Na 0.0250679422 0.3600160785 -0.3319959231
+ Cl -0.0167528963 -0.9920841862 0.6952203935
+ 2
+ i = 58, time = 5.800, E = -15.1966468977
+ Na 0.0254426329 0.3674228469 -0.3375468552
+ Cl -0.0170198474 -0.9969023559 0.6988228672
+ 2
+ i = 59, time = 5.900, E = -15.2022367110
+ Na 0.0258113989 0.3747258433 -0.3430202903
+ Cl -0.0172835832 -1.0016550357 0.7023737884
+ 2
+ i = 60, time = 6.000, E = -15.2074310490
+ Na 0.0261742600 0.3819243064 -0.3484156223
+ Cl -0.0175441192 -1.0063418431 0.7058729841
+ 2
+ i = 61, time = 6.100, E = -15.2122577846
+ Na 0.0265312513 0.3890178692 -0.3537325428
+ Cl -0.0178014816 -1.0109626155 0.7093204770
+ 2
+ i = 62, time = 6.200, E = -15.2167429819
+ Na 0.0268824222 0.3960065280 -0.3589710183
+ Cl -0.0180557059 -1.0155173908 0.7127164679
+ 2
+ i = 63, time = 6.300, E = -15.2209095760
+ Na 0.0272278348 0.4028906118 -0.3641312663
+ Cl -0.0183068367 -1.0200063885 0.7160613192
+ 2
+ i = 64, time = 6.400, E = -15.2247824140
+ Na 0.0275675629 0.4096707507 -0.3692137328
+ Cl -0.0185549265 -1.0244299909 0.7193555374
+ 2
+ i = 65, time = 6.500, E = -15.2283795559
+ Na 0.0279016905 0.4163478452 -0.3742190675
+ Cl -0.0188000350 -1.0287887246 0.7225997564
+ 2
+ i = 66, time = 6.600, E = -15.2317211944
+ Na 0.0282303106 0.4229230372 -0.3791481033
+ Cl -0.0190422281 -1.0330832443 0.7257947222
+ 2
+ i = 67, time = 6.700, E = -15.2348250132
+ Na 0.0285535240 0.4293976797 -0.3840018330
+ Cl -0.0192815774 -1.0373143156 0.7289412768
+ 2
+ i = 68, time = 6.800, E = -15.2377074220
+ Na 0.0288714380 0.4357733091 -0.3887813883
+ Cl -0.0195181590 -1.0414827996 0.7320403432
+ 2
+ i = 69, time = 6.900, E = -15.2403834705
+ Na 0.0291841653 0.4420516182 -0.3934880192
+ Cl -0.0197520533 -1.0455896382 0.7350929116
+ 2
+ i = 70, time = 7.000, E = -15.2428671943
+ Na 0.0294918227 0.4482344301 -0.3981230749
+ Cl -0.0199833436 -1.0496358402 0.7381000262
+ 2
+ i = 71, time = 7.100, E = -15.2451713124
+ Na 0.0297945304 0.4543236745 -0.4026879862
+ Cl -0.0202121159 -1.0536224687 0.7410627729
+ 2
+ i = 72, time = 7.200, E = -15.2473078028
+ Na 0.0300924109 0.4603213654 -0.4071842478
+ Cl -0.0204384581 -1.0575506295 0.7439822683
+ 2
+ i = 73, time = 7.300, E = -15.2492892049
+ Na 0.0303855879 0.4662295805 -0.4116134036
+ Cl -0.0206624594 -1.0614214604 0.7468596486
+ 2
+ i = 74, time = 7.400, E = -15.2511249603
+ Na 0.0306741860 0.4720504426 -0.4159770319
+ Cl -0.0208842096 -1.0652361217 0.7496960607
+ 2
+ i = 75, time = 7.500, E = -15.2528420249
+ Na 0.0309583295 0.4777861020 -0.4202767324
+ Cl -0.0211037991 -1.0689957877 0.7524926535
+ 2
+ i = 76, time = 7.600, E = -15.2544141099
+ Na 0.0312381420 0.4834387194 -0.4245141028
+ Cl -0.0213213182 -1.0727016381 0.7552505628
+ 2
+ i = 77, time = 7.700, E = -15.2558684034
+ Na 0.0315137457 0.4890104567 -0.4286907531
+ Cl -0.0215368563 -1.0763548533 0.7579709204
+ 2
+ i = 78, time = 7.800, E = -15.2572115905
+ Na 0.0317852609 0.4945034609 -0.4328082833
+ Cl -0.0217505019 -1.0799566068 0.7606548398
+ 2
+ i = 79, time = 7.900, E = -15.2584513720
+ Na 0.0320528058 0.4999198560 -0.4368682762
+ Cl -0.0219623419 -1.0835080613 0.7633034121
+ 2
+ i = 80, time = 8.000, E = -15.2595946574
+ Na 0.0323164956 0.5052617323 -0.4408722898
+ Cl -0.0221724619 -1.0870103638 0.7659177009
+ 2
+ i = 81, time = 8.100, E = -15.2606476162
+ Na 0.0325764428 0.5105311394 -0.4448218523
+ Cl -0.0223809455 -1.0904646426 0.7684987391
+ 2
+ i = 82, time = 8.200, E = -15.2616163769
+ Na 0.0328327568 0.5157300794 -0.4487184563
+ Cl -0.0225878745 -1.0938720041 0.7710475260
+ 2
+ i = 83, time = 8.300, E = -15.2625069324
+ Na 0.0330855434 0.5208605019 -0.4525635555
+ Cl -0.0227933282 -1.0972335308 0.7735650252
+ 2
+ i = 84, time = 8.400, E = -15.2633241738
+ Na 0.0333349049 0.5259242998 -0.4563585613
+ Cl -0.0229973841 -1.1005502796 0.7760521624
+ 2
+ i = 85, time = 8.500, E = -15.2640724968
+ Na 0.0335809403 0.5309233062 -0.4601048407
+ Cl -0.0232001169 -1.1038232806 0.7785098249
+ 2
+ i = 86, time = 8.600, E = -15.2647606872
+ Na 0.0338237446 0.5358592917 -0.4638037137
+ Cl -0.0234015990 -1.1070535362 0.7809388602
+ 2
+ i = 87, time = 8.700, E = -15.2653850099
+ Na 0.0340634088 0.5407339616 -0.4674564529
+ Cl -0.0236018998 -1.1102420197 0.7833400754
+ 2
+ i = 88, time = 8.800, E = -15.2659534860
+ Na 0.0343000206 0.5455489584 -0.4710642828
+ Cl -0.0238010866 -1.1133896776 0.7857142383
+ 2
+ i = 89, time = 8.900, E = -15.2664698462
+ Na 0.0345336642 0.5503058598 -0.4746283794
+ Cl -0.0239992244 -1.1164974280 0.7880620762
+ 2
+ i = 90, time = 9.000, E = -15.2669377400
+ Na 0.0347644198 0.5550061790 -0.4781498705
+ Cl -0.0241963753 -1.1195661619 0.7903842777
+ 2
+ i = 91, time = 9.100, E = -15.2673605803
+ Na 0.0349923643 0.5596513651 -0.4816298363
+ Cl -0.0243925992 -1.1225967430 0.7926814924
+ 2
+ i = 92, time = 9.200, E = -15.2677416933
+ Na 0.0352175712 0.5642428047 -0.4850693100
+ Cl -0.0245879532 -1.1255900088 0.7949543327
+ 2
+ i = 93, time = 9.300, E = -15.2680833506
+ Na 0.0354401103 0.5687818229 -0.4884692788
+ Cl -0.0247824923 -1.1285467713 0.7972033740
+ 2
+ i = 94, time = 9.400, E = -15.2683889177
+ Na 0.0356600484 0.5732696851 -0.4918306854
+ Cl -0.0249762690 -1.1314678179 0.7994291568
+ 2
+ i = 95, time = 9.500, E = -15.2686607604
+ Na 0.0358774490 0.5777075987 -0.4951544291
+ Cl -0.0251693334 -1.1343539122 0.8016321873
+ 2
+ i = 96, time = 9.600, E = -15.2689007366
+ Na 0.0360923726 0.5820967154 -0.4984413675
+ Cl -0.0253617335 -1.1372057954 0.8038129393
+ 2
+ i = 97, time = 9.700, E = -15.2691139163
+ Na 0.0363048767 0.5864381325 -0.5016923176
+ Cl -0.0255535152 -1.1400241867 0.8059718550
+ 2
+ i = 98, time = 9.800, E = -15.2692975514
+ Na 0.0365150163 0.5907328940 -0.5049080576
+ Cl -0.0257447222 -1.1428097834 0.8081093467
+ 2
+ i = 99, time = 9.900, E = -15.2694561329
+ Na 0.0367228434 0.5949819964 -0.5080893288
+ Cl -0.0259353965 -1.1455632639 0.8102257989
+ 2
+ i = 100, time = 10.000, E = -15.2695914165
+ Na 0.0369284076 0.5991863886 -0.5112368374
+ Cl -0.0261255775 -1.1482852881 0.8123215691
+ 2
+ i = 101, time = 10.100, E = -15.2697053729
+ Na 0.0371317558 0.6033469744 -0.5143512560
+ Cl -0.0263153034 -1.1509764975 0.8143969896
+ 2
+ i = 102, time = 10.200, E = -15.2697992013
+ Na 0.0373329329 0.6074646149 -0.5174332248
+ Cl -0.0265046104 -1.1536375164 0.8164523688
+ 2
+ i = 103, time = 10.300, E = -15.2698745579
+ Na 0.0375319814 0.6115401304 -0.5204833540
+ Cl -0.0266935328 -1.1562689529 0.8184879930
+ 2
+ i = 104, time = 10.400, E = -15.2699331771
+ Na 0.0377289418 0.6155743022 -0.5235022247
+ Cl -0.0268821035 -1.1588713991 0.8205041273
+ 2
+ i = 105, time = 10.500, E = -15.2699758510
+ Na 0.0379238527 0.6195678756 -0.5264903907
+ Cl -0.0270703538 -1.1614454320 0.8225010174
+ 2
+ i = 106, time = 10.600, E = -15.2700044153
+ Na 0.0381167507 0.6235215609 -0.5294483801
+ Cl -0.0272583134 -1.1639916144 0.8244788907
+ 2
+ i = 107, time = 10.700, E = -15.2700192569
+ Na 0.0383076709 0.6274360355 -0.5323766963
+ Cl -0.0274460109 -1.1665104947 0.8264379578
+ 2
+ i = 108, time = 10.800, E = -15.2700220976
+ Na 0.0384966462 0.6313119463 -0.5352758199
+ Cl -0.0276334731 -1.1690026083 0.8283784134
+ 2
+ i = 109, time = 10.900, E = -15.2700139904
+ Na 0.0386837087 0.6351499114 -0.5381462103
+ Cl -0.0278207261 -1.1714684778 0.8303004384
+ 2
+ i = 110, time = 11.000, E = -15.2699949328
+ Na 0.0388688885 0.6389505215 -0.5409883060
+ Cl -0.0280077944 -1.1739086130 0.8322042000
+ 2
+ i = 111, time = 11.100, E = -15.2699681567
+ Na 0.0390522148 0.6427143419 -0.5438025271
+ Cl -0.0281947016 -1.1763235122 0.8340898537
+ 2
+ i = 112, time = 11.200, E = -15.2699310799
+ Na 0.0392337148 0.6464419139 -0.5465892748
+ Cl -0.0283814699 -1.1787136617 0.8359575433
+ 2
+ i = 113, time = 11.300, E = -15.2698868394
+ Na 0.0394134152 0.6501337561 -0.5493489341
+ Cl -0.0285681207 -1.1810795365 0.8378074034
+ 2
+ i = 114, time = 11.400, E = -15.2698346651
+ Na 0.0395913413 0.6537903654 -0.5520818742
+ Cl -0.0287546744 -1.1834216000 0.8396395590
+ 2
+ i = 115, time = 11.500, E = -15.2697759117
+ Na 0.0397675176 0.6574122192 -0.5547884493
+ Cl -0.0289411507 -1.1857403048 0.8414541272
+ 2
+ i = 116, time = 11.600, E = -15.2697111812
+ Na 0.0399419669 0.6609997753 -0.5574689993
+ Cl -0.0291275678 -1.1880360926 0.8432512176
+ 2
+ i = 117, time = 11.700, E = -15.2696423445
+ Na 0.0401147120 0.6645534749 -0.5601238520
+ Cl -0.0293139440 -1.1903093948 0.8450309338
+ 2
+ i = 118, time = 11.800, E = -15.2695674130
+ Na 0.0402857736 0.6680737421 -0.5627533219
+ Cl -0.0295002957 -1.1925606318 0.8467933731
+ 2
+ i = 119, time = 11.900, E = -15.2694882055
+ Na 0.0404551728 0.6715609862 -0.5653577133
+ Cl -0.0296866394 -1.1947902145 0.8485386284
+ 2
+ i = 120, time = 12.000, E = -15.2694044101
+ Na 0.0406229288 0.6750156015 -0.5679373186
+ Cl -0.0298729903 -1.1969985428 0.8502667878
+ 2
+ i = 121, time = 12.100, E = -15.2693178077
+ Na 0.0407890621 0.6784379705 -0.5704924221
+ Cl -0.0300593642 -1.1991860081 0.8519779369
+ 2
+ i = 122, time = 12.200, E = -15.2692274180
+ Na 0.0409535906 0.6818284614 -0.5730232970
+ Cl -0.0302457751 -1.2013529902 0.8536721569
+ 2
+ i = 123, time = 12.300, E = -15.2691341857
+ Na 0.0411165320 0.6851874309 -0.5755302084
+ Cl -0.0304322365 -1.2034998601 0.8553495267
+ 2
+ i = 124, time = 12.400, E = -15.2690383775
+ Na 0.0412779035 0.6885152247 -0.5780134127
+ Cl -0.0306187613 -1.2056269785 0.8570101232
+ 2
+ i = 125, time = 12.500, E = -15.2689403003
+ Na 0.0414377223 0.6918121789 -0.5804731598
+ Cl -0.0308053629 -1.2077346970 0.8586540224
+ 2
+ i = 126, time = 12.600, E = -15.2688983498
+ Na 0.0415960039 0.6950786190 -0.5829096914
+ Cl -0.0309920526 -1.2098233570 0.8602812980
+ 2
+ i = 127, time = 12.700, E = -15.2687934636
+ Na 0.0417527630 0.6983148180 -0.5853232096
+ Cl -0.0311788414 -1.2118932623 0.8618920021
+ 2
+ i = 128, time = 12.800, E = -15.2686873141
+ Na 0.0419080149 0.7015210875 -0.5877139460
+ Cl -0.0313657407 -1.2139447376 0.8634862093
+ 2
+ i = 129, time = 12.900, E = -15.2685798097
+ Na 0.0420617746 0.7046977307 -0.5900821262
+ Cl -0.0315527614 -1.2159780982 0.8650639942
+ 2
+ i = 130, time = 13.000, E = -15.2684709215
+ Na 0.0422140567 0.7078450438 -0.5924279701
+ Cl -0.0317399141 -1.2179936497 0.8666254314
+ 2
+ i = 131, time = 13.100, E = -15.2683616999
+ Na 0.0423648758 0.7109633158 -0.5947516930
+ Cl -0.0319272090 -1.2199916891 0.8681705963
+ 2
+ i = 132, time = 13.200, E = -15.2681959486
+ Na 0.0425142453 0.7140528292 -0.5970535046
+ Cl -0.0321146557 -1.2219725038 0.8696995646
+ 2
+ i = 133, time = 13.300, E = -15.2680855105
+ Na 0.0426621712 0.7171138566 -0.5993336129
+ Cl -0.0323022592 -1.2239363700 0.8712124147
+ 2
+ i = 134, time = 13.400, E = -15.2679746326
+ Na 0.0428086668 0.7201466689 -0.6015922193
+ Cl -0.0324900287 -1.2258835571 0.8727092244
+ 2
+ i = 135, time = 13.500, E = -15.2678633555
+ Na 0.0429537453 0.7231515317 -0.6038295216
+ Cl -0.0326779730 -1.2278143262 0.8741900734
+ 2
+ i = 136, time = 13.600, E = -15.2677542876
+ Na 0.0430974194 0.7261287057 -0.6060457136
+ Cl -0.0328661009 -1.2297289290 0.8756550423
+ 2
+ i = 137, time = 13.700, E = -15.2676425878
+ Na 0.0432397013 0.7290784461 -0.6082409839
+ Cl -0.0330544203 -1.2316276089 0.8771042124
+ 2
+ i = 138, time = 13.800, E = -15.2675308005
+ Na 0.0433806033 0.7320010047 -0.6104155200
+ Cl -0.0332429394 -1.2335106006 0.8785376678
+ 2
+ i = 139, time = 13.900, E = -15.2674190102
+ Na 0.0435201375 0.7348966290 -0.6125695061
+ Cl -0.0334316661 -1.2353781308 0.8799554946
+ 2
+ i = 140, time = 14.000, E = -15.2673075315
+ Na 0.0436583159 0.7377655628 -0.6147031238
+ Cl -0.0336206081 -1.2372304180 0.8813577806
+ 2
+ i = 141, time = 14.100, E = -15.2671958428
+ Na 0.0437951501 0.7406080462 -0.6168165519
+ Cl -0.0338097730 -1.2390676722 0.8827446154
+ 2
+ i = 142, time = 14.200, E = -15.2670848660
+ Na 0.0439306518 0.7434243161 -0.6189099669
+ Cl -0.0339991681 -1.2408900960 0.8841160906
+ 2
+ i = 143, time = 14.300, E = -15.2669734593
+ Na 0.0440648323 0.7462146061 -0.6209835425
+ Cl -0.0341888005 -1.2426978838 0.8854723000
+ 2
+ i = 144, time = 14.400, E = -15.2668622414
+ Na 0.0441977027 0.7489791470 -0.6230374508
+ Cl -0.0343786772 -1.2444912225 0.8868133392
+ 2
+ i = 145, time = 14.500, E = -15.2667520810
+ Na 0.0443292742 0.7517181664 -0.6250718614
+ Cl -0.0345688049 -1.2462702916 0.8881393059
+ 2
+ i = 146, time = 14.600, E = -15.2666414349
+ Na 0.0444595577 0.7544318893 -0.6270869418
+ Cl -0.0347591904 -1.2480352628 0.8894502997
+ 2
+ i = 147, time = 14.700, E = -15.2665308303
+ Na 0.0445885639 0.7571205384 -0.6290828581
+ Cl -0.0349498402 -1.2497863010 0.8907464222
+ 2
+ i = 148, time = 14.800, E = -15.2664204546
+ Na 0.0447163034 0.7597843339 -0.6310597744
+ Cl -0.0351407608 -1.2515235641 0.8920277772
+ 2
+ i = 149, time = 14.900, E = -15.2663103347
+ Na 0.0448427869 0.7624234939 -0.6330178531
+ Cl -0.0353319583 -1.2532472031 0.8932944702
+ 2
+ i = 150, time = 15.000, E = -15.2662005333
+ Na 0.0449680247 0.7650382343 -0.6349572553
+ Cl -0.0355234390 -1.2549573624 0.8945466088
+ 2
+ i = 151, time = 15.100, E = -15.2660909142
+ Na 0.0450920272 0.7676287689 -0.6368781404
+ Cl -0.0357152089 -1.2566541799 0.8957843023
+ 2
+ i = 152, time = 15.200, E = -15.2659816723
+ Na 0.0452148045 0.7701953098 -0.6387806663
+ Cl -0.0359072739 -1.2583377874 0.8970076618
+ 2
+ i = 153, time = 15.300, E = -15.2658724912
+ Na 0.0453363669 0.7727380671 -0.6406649896
+ Cl -0.0360996399 -1.2600083102 0.8982168002
+ 2
+ i = 154, time = 15.400, E = -15.2657635587
+ Na 0.0454567243 0.7752572490 -0.6425312657
+ Cl -0.0362923126 -1.2616658682 0.8994118320
+ 2
+ i = 155, time = 15.500, E = -15.2656548165
+ Na 0.0455758866 0.7777530621 -0.6443796485
+ Cl -0.0364852977 -1.2633105751 0.9005928732
+ 2
+ i = 156, time = 15.600, E = -15.2655462520
+ Na 0.0456938638 0.7802257115 -0.6462102908
+ Cl -0.0366786008 -1.2649425395 0.9017600414
+ 2
+ i = 157, time = 15.700, E = -15.2654379448
+ Na 0.0458106655 0.7826754005 -0.6480233444
+ Cl -0.0368722274 -1.2665618642 0.9029134557
+ 2
+ i = 158, time = 15.800, E = -15.2653297852
+ Na 0.0459263015 0.7851023309 -0.6498189595
+ Cl -0.0370661828 -1.2681686473 0.9040532364
+ 2
+ i = 159, time = 15.900, E = -15.2652217799
+ Na 0.0460407813 0.7875067032 -0.6515972856
+ Cl -0.0372604726 -1.2697629816 0.9051795054
+ 2
+ i = 160, time = 16.000, E = -15.2651142229
+ Na 0.0461541145 0.7898887162 -0.6533584709
+ Cl -0.0374551019 -1.2713449555 0.9062923853
+ 2
+ i = 161, time = 16.100, E = -15.2650064272
+ Na 0.0462663106 0.7922485676 -0.6551026629
+ Cl -0.0376500761 -1.2729146524 0.9073920002
+ 2
+ i = 162, time = 16.200, E = -15.2648991273
+ Na 0.0463773789 0.7945864533 -0.6568300076
+ Cl -0.0378454004 -1.2744721516 0.9084784750
+ 2
+ i = 163, time = 16.300, E = -15.2647918487
+ Na 0.0464873288 0.7969025680 -0.6585406501
+ Cl -0.0380410798 -1.2760175281 0.9095519358
+ 2
+ i = 164, time = 16.400, E = -15.2646843789
+ Na 0.0465961694 0.7991971051 -0.6602347349
+ Cl -0.0382371195 -1.2775508528 0.9106125093
+ 2
+ i = 165, time = 16.500, E = -15.2645782633
+ Na 0.0467039102 0.8014702569 -0.6619124051
+ Cl -0.0384335244 -1.2790721933 0.9116603233
+ 2
+ i = 166, time = 16.600, E = -15.2644712764
+ Na 0.0468105602 0.8037222139 -0.6635738016
+ Cl -0.0386302998 -1.2805816129 0.9126955049
+ 2
+ i = 167, time = 16.700, E = -15.2643639974
+ Na 0.0469161287 0.8059531660 -0.6652190658
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+ 2
+ i = 168, time = 16.800, E = -15.2642567792
+ Na 0.0470206247 0.8081633014 -0.6668483382
+ Cl -0.0390249816 -1.2835649271 0.9147284876
+ 2
+ i = 169, time = 16.900, E = -15.2641497051
+ Na 0.0471240569 0.8103528075 -0.6684617583
+ Cl -0.0392228977 -1.2850389329 0.9157265482
+ 2
+ i = 170, time = 17.000, E = -15.2640425316
+ Na 0.0472264344 0.8125218703 -0.6700594648
+ Cl -0.0394212037 -1.2865012403 0.9167124952
+ 2
+ i = 171, time = 17.100, E = -15.2639353905
+ Na 0.0473277659 0.8146706746 -0.6716415956
+ Cl -0.0396199045 -1.2879518979 0.9176864593
+ 2
+ i = 172, time = 17.200, E = -15.2638284477
+ Na 0.0474280600 0.8167994040 -0.6732082874
+ Cl -0.0398190045 -1.2893909515 0.9186485715
+ 2
+ i = 173, time = 17.300, E = -15.2637213544
+ Na 0.0475273256 0.8189082407 -0.6747596762
+ Cl -0.0400185086 -1.2908184446 0.9195989628
+ 2
+ i = 174, time = 17.400, E = -15.2636142800
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+ Cl -0.0402184212 -1.2922344187 0.9205377644
+ 2
+ i = 175, time = 17.500, E = -15.2634485640
+ Na 0.0477228052 0.8230669602 -0.6778170843
+ Cl -0.0404187473 -1.2936389133 0.9214651074
+ 2
+ i = 176, time = 17.600, E = -15.2633417873
+ Na 0.0478190365 0.8251172066 -0.6793233710
+ Cl -0.0406194919 -1.2950319702 0.9223811220
+ 2
+ i = 177, time = 17.700, E = -15.2632349466
+ Na 0.0479142733 0.8271482829 -0.6808148896
+ Cl -0.0408206596 -1.2964136252 0.9232859395
+ 2
+ i = 178, time = 17.800, E = -15.2631281314
+ Na 0.0480085240 0.8291603656 -0.6822917716
+ Cl -0.0410222548 -1.2977839126 0.9241796904
+ 2
+ i = 179, time = 17.900, E = -15.2629958365
+ Na 0.0481017970 0.8311536298 -0.6837541478
+ Cl -0.0412242821 -1.2991428651 0.9250625056
+ 2
+ i = 180, time = 18.000, E = -15.2628900535
+ Na 0.0481941012 0.8331282689 -0.6852021623
+ Cl -0.0414267464 -1.3004905270 0.9259345246
+ 2
+ i = 181, time = 18.100, E = -15.2627841754
+ Na 0.0482854449 0.8350844549 -0.6866359436
+ Cl -0.0416296520 -1.3018269281 0.9267958770
+ 2
+ i = 182, time = 18.200, E = -15.2626783115
+ Na 0.0483758361 0.8370223586 -0.6880556189
+ Cl -0.0418330034 -1.3031520974 0.9276466919
+ 2
+ i = 183, time = 18.300, E = -15.2625725769
+ Na 0.0484652830 0.8389421498 -0.6894613149
+ Cl -0.0420368049 -1.3044660629 0.9284870981
+ 2
+ i = 184, time = 18.400, E = -15.2624669555
+ Na 0.0485537934 0.8408439971 -0.6908531572
+ Cl -0.0422410607 -1.3057688520 0.9293172237
+ 2
+ i = 185, time = 18.500, E = -15.2623637365
+ Na 0.0486413754 0.8427280676 -0.6922312705
+ Cl -0.0424457752 -1.3070604916 0.9301371963
+ 2
+ i = 186, time = 18.600, E = -15.2622580651
+ Na 0.0487280362 0.8445945272 -0.6935957784
+ Cl -0.0426509521 -1.3083410074 0.9309471427
+ 2
+ i = 187, time = 18.700, E = -15.2621524796
+ Na 0.0488137837 0.8464435408 -0.6949468039
+ Cl -0.0428565958 -1.3096104254 0.9317471895
+ 2
+ i = 188, time = 18.800, E = -15.2620469841
+ Na 0.0488986255 0.8482752719 -0.6962844690
+ Cl -0.0430627104 -1.3108687711 0.9325374622
+ 2
+ i = 189, time = 18.900, E = -15.2619416101
+ Na 0.0489825694 0.8500898832 -0.6976088950
+ Cl -0.0432693001 -1.3121160699 0.9333180860
+ 2
+ i = 190, time = 19.000, E = -15.2618363839
+ Na 0.0490656230 0.8518875358 -0.6989202019
+ Cl -0.0434763689 -1.3133523469 0.9340891849
+ 2
+ i = 191, time = 19.100, E = -15.2617312949
+ Na 0.0491477940 0.8536683898 -0.7002185091
+ Cl -0.0436839210 -1.3145776274 0.9348508824
+ 2
+ i = 192, time = 19.200, E = -15.2616263878
+ Na 0.0492290896 0.8554326039 -0.7015039350
+ Cl -0.0438919604 -1.3157919366 0.9356033009
+ 2
+ i = 193, time = 19.300, E = -15.2615216690
+ Na 0.0493095175 0.8571803356 -0.7027765971
+ Cl -0.0441004911 -1.3169953001 0.9363465623
+ 2
+ i = 194, time = 19.400, E = -15.2614171480
+ Na 0.0493890850 0.8589117414 -0.7040366118
+ Cl -0.0443095171 -1.3181877433 0.9370807872
+ 2
+ i = 195, time = 19.500, E = -15.2613054293
+ Na 0.0494677994 0.8606269762 -0.7052840949
+ Cl -0.0445190423 -1.3193692924 0.9378060957
+ 2
+ i = 196, time = 19.600, E = -15.2611866579
+ Na 0.0495456681 0.8623261879 -0.7065191627
+ Cl -0.0447290708 -1.3205399695 0.9385226078
+ 2
+ i = 197, time = 19.700, E = -15.2610827562
+ Na 0.0496226985 0.8640095279 -0.7077419292
+ Cl -0.0449396070 -1.3216998010 0.9392304413
+ 2
+ i = 198, time = 19.800, E = -15.2609792184
+ Na 0.0496988977 0.8656771476 -0.7089525070
+ Cl -0.0451506550 -1.3228488140 0.9399297133
+ 2
+ i = 199, time = 19.900, E = -15.2608759312
+ Na 0.0497742726 0.8673291971 -0.7101510084
+ Cl -0.0453622183 -1.3239870362 0.9406205397
+ 2
+ i = 200, time = 20.000, E = -15.2607729741
+ Na 0.0498488305 0.8689658252 -0.7113375440
+ Cl -0.0455743010 -1.3251144958 0.9413030354
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl.inp b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl.inp
new file mode 100644
index 0000000000000000000000000000000000000000..869bc29de25867ae066aed6882d32ba6d6a01325
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl.inp
@@ -0,0 +1,64 @@
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ BASIS_SET_FILE_NAME ../../../data/BASIS_SET
+ POTENTIAL_FILE_NAME ../../../data/POTENTIAL
+ &MGRID
+ CUTOFF 50
+ &END MGRID
+ &QS
+ EPS_DEFAULT 1.0E-6
+ &END QS
+ &SCF
+ EPS_SCF 1.0E-4
+ SCF_GUESS ATOMIC
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL Pade
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ ABC 6.0 6.0 6.0
+ &END CELL
+ &COORD
+ Na 0.000000 0.000000 -0.065587
+ Cl 0.000000 -0.757136 0.520545
+ &END COORD
+ &KIND Na
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &END KIND
+ &KIND Cl
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q7
+ &END KIND
+ &END SUBSYS
+ &PRINT
+ &FORCES ON
+ FILENAME =forces.xyz
+ &END FORCES
+ &END PRINT
+&END FORCE_EVAL
+&GLOBAL
+ PROJECT_NAME NaCl
+ RUN_TYPE MD
+ PRINT_LEVEL LOW
+&END GLOBAL
+&MOTION
+ &MD
+ ENSEMBLE NVT
+ STEPS 200
+ TIMESTEP 0.1
+ TEMPERATURE 300.0
+ &THERMOSTAT
+ &NOSE
+ LENGTH 3
+ YOSHIDA 3
+ TIMECON 100.0
+ MTS 2
+ &END NOSE
+ &END
+ &END MD
+&END MOTION
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl.out b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl.out
new file mode 100644
index 0000000000000000000000000000000000000000..f0b6b77b3a04f3d8d413b74d2845b5a806f8428e
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/NaCl.out
@@ -0,0 +1,10860 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2015-11-11 08:35:34.744
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 5527
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/NoMaD Personal/gi
+ tlab/parser-cp2k/cp2kparser/tests/cp2
+ k_2.6.2/forces/singlexyzfile/n
+
+ CP2K| version string: CP2K version 2.6.2
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name NaCl.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../../../data/BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../../../data/POTENTIAL
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name NaCl
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type MD
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level LOW
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 8070396 8070396 8070396 8070396
+ MEMORY| MemFree 3515016 3515016 3515016 3515016
+ MEMORY| Buffers 548708 548708 548708 548708
+ MEMORY| Cached 2461144 2461144 2461144 2461144
+ MEMORY| Slab 330524 330524 330524 330524
+ MEMORY| SReclaimable 295196 295196 295196 295196
+ MEMORY| MemLikelyFree 6820064 6820064 6820064 6820064
+
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 50
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-04
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: DIRECT_P_MIXING
+ --------------------------------------------------------
+ No outer SCF
+
+ MD| Molecular Dynamics Protocol
+ MD| Ensemble Type NVT
+ MD| Number of Time Steps 200
+ MD| Time Step [fs] 0.10
+ MD| Temperature [K] 300.00
+ MD| Temperature tolerance [K] 0.00
+ MD| Print MD information every 1 step(s)
+ MD| File type Print frequency[steps] File names
+ MD| Coordinates 1 NaCl-pos-1.xyz
+ MD| Velocities 1 NaCl-vel-1.xyz
+ MD| Energies 1 NaCl-1.ener
+ MD| Dump 20 NaCl-1.restart
+
+ ROT| Rotational Analysis Info
+ ROT| Principal axes and moments of inertia in atomic units:
+ ROT| 1 2 3
+ ROT| EIGENVALUES 0.000000000E+00 0.832323074E+05 0.832323074E+05
+ ROT| X 0.000000000 0.000000000 1.000000000
+ ROT| Y -0.790742820 0.612148505 0.000000000
+ ROT| Z 0.612148505 0.790742820 0.000000000
+ ROT| Numer of Rotovibrational vectors: 5
+ ROT| Linear Molecule detected..
+
+ Calculation of degrees of freedom
+ Number of atoms: 2
+ Number of Intramolecular constraints: 0
+ Number of Intermolecular constraints: 0
+ Invariants(translation + rotations): 3
+ Degrees of freedom: 3
+
+
+ Restraints Information
+ Number of Intramolecular restraints: 0
+ Number of Intermolecular restraints: 0
+
+ THERMOSTAT| Thermostat Info for PARTICLES
+ THERMOSTAT| Type of thermostat Nose-Hoover-Chains
+ THERMOSTAT| Nose-Hoover-Chain length 3
+ THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 100.00
+ THERMOSTAT| Order of Yoshida integrator 3
+ THERMOSTAT| Number of multiple time steps 2
+ THERMOSTAT| Initial Potential Energy 0.000000
+ THERMOSTAT| Initial Kinetic Energy 0.000475
+ THERMOSTAT| End of Thermostat Info for PARTICLES
+
+ ************************** Velocities initialization **************************
+ Initial Temperature 300.00 K
+ COM velocity: 0.000000000000 0.000000000000 -0.000000000000
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: initial_guess
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 14.58139679 -13.4538970286 -1.35E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 6.57077844 -13.6695878959 -2.16E-01
+ 3 P_Mix/Diag. 0.40E+00 0.0 3.16008406 -13.7773296388 -1.08E-01
+ 4 P_Mix/Diag. 0.40E+00 0.0 2.45357060 -13.8411134710 -6.38E-02
+ 5 P_Mix/Diag. 0.40E+00 0.0 1.25065680 -13.8792385949 -3.81E-02
+ 6 P_Mix/Diag. 0.40E+00 0.0 0.91326537 -13.9020998776 -2.29E-02
+ 7 P_Mix/Diag. 0.40E+00 0.0 0.49828446 -13.9158250241 -1.37E-02
+ 8 P_Mix/Diag. 0.40E+00 0.0 0.35040230 -13.9240672806 -8.24E-03
+ 9 P_Mix/Diag. 0.40E+00 0.0 0.20187336 -13.9290165955 -4.95E-03
+ 10 P_Mix/Diag. 0.40E+00 0.0 0.13751445 -13.9319880353 -2.97E-03
+ 11 P_Mix/Diag. 0.40E+00 0.0 0.08201247 -13.9337716971 -1.78E-03
+ 12 DIIS/Diag. 0.13E-03 0.0 0.05796626 -13.9348422205 -1.07E-03
+ 13 DIIS/Diag. 0.25E-05 0.0 0.00032769 -13.9364485315 -1.61E-03
+ 14 DIIS/Diag. 0.36E-05 0.0 0.00020922 -13.9364485315 -1.74E-11
+ 15 DIIS/Diag. 0.28E-05 0.0 0.00007963 -13.9364485315 -6.41E-12
+
+ *** SCF run converged in 15 steps ***
+
+
+ Electronic density on regular grids: -7.9999701574 0.0000298426
+ Core density on regular grids: 7.9999557492 -0.0000442508
+ Total charge density on r-space grids: -0.0000144082
+ Total charge density g-space grids: -0.0000144082
+
+ Overlap energy of the core charge distribution: 0.24644913247492
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17630185964373
+ Hartree energy: 13.84904770968956
+ Exchange-correlation energy: -3.17591161705360
+
+ Total energy: -13.93644853147945
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.936448531490157
+
+
+ MD_ENERGIES| Initialization proceeding
+
+
+ ******************************** GO CP2K GO! **********************************
+ INITIAL POTENTIAL ENERGY[hartree] = -0.139364485315E+02
+ INITIAL KINETIC ENERGY[hartree] = 0.142506690448E-02
+ INITIAL TEMPERATURE[K] = 300.000
+ INITIAL VOLUME[bohr^3] = 0.145764026995E+04
+ INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02
+ INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
+ ******************************** GO CP2K GO! **********************************
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00240697 -13.9375332432 -1.39E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00327599 -13.9375334132 -1.70E-07
+ 3 DIIS/Diag. 0.27E-04 0.0 0.00126944 -13.9375335131 -1.00E-07
+ 4 DIIS/Diag. 0.25E-04 0.0 0.00035704 -13.9375336606 -1.47E-07
+ 5 DIIS/Diag. 0.67E-05 0.0 0.00037733 -13.9375336611 -4.82E-10
+ 6 DIIS/Diag. 0.14E-04 0.0 0.00026154 -13.9375336608 2.50E-10
+ 7 DIIS/Diag. 0.10E-06 0.0 0.00000046 -13.9375336611 -2.98E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9999702745 0.0000297255
+ Core density on regular grids: 7.9999553770 -0.0000446230
+ Total charge density on r-space grids: -0.0000148975
+ Total charge density g-space grids: -0.0000148975
+
+ Overlap energy of the core charge distribution: 0.24606927329544
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17620851526129
+ Hartree energy: 13.84850902610672
+ Exchange-correlation energy: -3.17598485952824
+
+ Total energy: -13.93753366109885
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.937533661098851
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 1
+ TIME [fs] = 0.100000
+ CONSERVED QUANTITY [hartree] = -0.139345488603E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.56 0.56
+ ENERGY DRIFT PER ATOM [K] = -0.660026892033E-01 0.000000000000E+00
+ POTENTIAL ENERGY[hartree] = -0.139375336611E+02 -0.139375336611E+02
+ KINETIC ENERGY [hartree] = 0.250763213983E-02 0.250763213983E-02
+ TEMPERATURE [K] = 527.898 527.898
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00440274 -13.9413256690 -1.39E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00747903 -13.9413258807 -2.12E-07
+ 3 DIIS/Diag. 0.67E-04 0.0 0.00289965 -13.9413260085 -1.28E-07
+ 4 DIIS/Diag. 0.50E-04 0.0 0.00062318 -13.9413261994 -1.91E-07
+ 5 DIIS/Diag. 0.11E-04 0.0 0.00068338 -13.9413262005 -1.10E-09
+ 6 DIIS/Diag. 0.28E-04 0.0 0.00051533 -13.9413261997 8.18E-10
+ 7 DIIS/Diag. 0.86E-07 0.0 0.00000061 -13.9413262006 -9.16E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9999708638 0.0000291362
+ Core density on regular grids: 7.9999553666 -0.0000446334
+ Total charge density on r-space grids: -0.0000154972
+ Total charge density g-space grids: -0.0000154972
+
+ Overlap energy of the core charge distribution: 0.24474482018207
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17582753137412
+ Hartree energy: 13.84666226598207
+ Exchange-correlation energy: -3.17622520189841
+
+ Total energy: -13.94132620059421
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.941326200594226
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 2
+ TIME [fs] = 0.200000
+ CONSERVED QUANTITY [hartree] = -0.139345503662E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.19 0.37
+ ENERGY DRIFT PER ATOM [K] = -0.303754228525E+00 -0.151877114262E+00
+ POTENTIAL ENERGY[hartree] = -0.139413262006E+02 -0.139394299308E+02
+ KINETIC ENERGY [hartree] = 0.629384992911E-02 0.440074103447E-02
+ TEMPERATURE [K] = 1324.959 926.428
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00222185 -13.9478005011 -1.39E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00363248 -13.9478005534 -5.23E-08
+ 3 DIIS/Diag. 0.33E-04 0.0 0.00140118 -13.9478005849 -3.16E-08
+ 4 DIIS/Diag. 0.25E-04 0.0 0.00024423 -13.9478006321 -4.72E-08
+ 5 DIIS/Diag. 0.46E-05 0.0 0.00027251 -13.9478006324 -2.73E-10
+ 6 DIIS/Diag. 0.14E-04 0.0 0.00023918 -13.9478006322 1.93E-10
+ 7 DIIS/Diag. 0.48E-07 0.0 0.00000020 -13.9478006324 -2.08E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9999719318 0.0000280682
+ Core density on regular grids: 7.9999552546 -0.0000447454
+ Total charge density on r-space grids: -0.0000166771
+ Total charge density g-space grids: -0.0000166771
+
+ Overlap energy of the core charge distribution: 0.24249246960404
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17516291123604
+ Hartree energy: 13.84351378107842
+ Exchange-correlation energy: -3.17663417808670
+
+ Total energy: -13.94780063240227
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.947800632402279
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 3
+ TIME [fs] = 0.300000
+ CONSERVED QUANTITY [hartree] = -0.139345529263E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.19 0.31
+ ENERGY DRIFT PER ATOM [K] = -0.707976361691E+00 -0.337243530072E+00
+ POTENTIAL ENERGY[hartree] = -0.139478006324E+02 -0.139422201647E+02
+ KINETIC ENERGY [hartree] = 0.127552210520E-01 0.718556770697E-02
+ TEMPERATURE [K] = 2685.184 1512.680
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00181672 -13.9569145567 -1.40E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00278719 -13.9569145896 -3.29E-08
+ 3 DIIS/Diag. 0.27E-04 0.0 0.00106179 -13.9569146096 -1.99E-08
+ 4 DIIS/Diag. 0.20E-04 0.0 0.00012159 -13.9569146394 -2.98E-08
+ 5 DIIS/Diag. 0.87E-05 0.0 0.00014274 -13.9569146395 -1.47E-10
+ 6 DIIS/Diag. 0.11E-04 0.0 0.00017202 -13.9569146395 8.98E-11
+ 7 DIIS/Diag. 0.44E-07 0.0 0.00000023 -13.9569146396 -1.17E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9999734918 0.0000265082
+ Core density on regular grids: 7.9999559670 -0.0000440330
+ Total charge density on r-space grids: -0.0000175248
+ Total charge density g-space grids: -0.0000175248
+
+ Overlap energy of the core charge distribution: 0.23934007610964
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17419818801110
+ Hartree energy: 13.83909184874972
+ Exchange-correlation energy: -3.17720913620956
+
+ Total energy: -13.95691463957316
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.956914639573156
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 4
+ TIME [fs] = 0.400000
+ CONSERVED QUANTITY [hartree] = -0.139345564969E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.21 0.29
+ ENERGY DRIFT PER ATOM [K] = -0.127172023211E+01 -0.570862705582E+00
+ POTENTIAL ENERGY[hartree] = -0.139569146396E+02 -0.139458937834E+02
+ KINETIC ENERGY [hartree] = 0.218462867430E-01 0.108507474660E-01
+ TEMPERATURE [K] = 4599.002 2284.261
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00171350 -13.9686095583 -1.40E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00236763 -13.9686095841 -2.58E-08
+ 3 DIIS/Diag. 0.23E-04 0.0 0.00089451 -13.9686095997 -1.57E-08
+ 4 DIIS/Diag. 0.18E-04 0.0 0.00003814 -13.9686096232 -2.34E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999755495 0.0000244505
+ Core density on regular grids: 7.9999557521 -0.0000442479
+ Total charge density on r-space grids: -0.0000197974
+ Total charge density g-space grids: -0.0000197974
+
+ Overlap energy of the core charge distribution: 0.23532605328598
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17292052952560
+ Hartree energy: 13.83342941859912
+ Exchange-correlation energy: -3.17795000833454
+
+ Total energy: -13.96860962315791
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.968609623214114
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 5
+ TIME [fs] = 0.500000
+ CONSERVED QUANTITY [hartree] = -0.139345609947E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.25
+ ENERGY DRIFT PER ATOM [K] = -0.198186350895E+01 -0.853062866254E+00
+ POTENTIAL ENERGY[hartree] = -0.139686096232E+02 -0.139504369514E+02
+ KINETIC ENERGY [hartree] = 0.335049569081E-01 0.153815893544E-01
+ TEMPERATURE [K] = 7053.344 3238.077
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00145494 -13.9828114456 -1.40E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00208772 -13.9828114680 -2.24E-08
+ 3 DIIS/Diag. 0.19E-04 0.0 0.00084646 -13.9828114816 -1.35E-08
+ 4 DIIS/Diag. 0.15E-04 0.0 0.00005561 -13.9828115018 -2.02E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999781012 0.0000218988
+ Core density on regular grids: 7.9999554392 -0.0000445608
+ Total charge density on r-space grids: -0.0000226620
+ Total charge density g-space grids: -0.0000226620
+
+ Overlap energy of the core charge distribution: 0.23049855856719
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.17127434649652
+ Hartree energy: 13.82659404920715
+ Exchange-correlation energy: -3.17884283978684
+
+ Total energy: -13.98281150175005
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.982811501628946
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 6
+ TIME [fs] = 0.600000
+ CONSERVED QUANTITY [hartree] = -0.139345663813E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.23
+ ENERGY DRIFT PER ATOM [K] = -0.283233565898E+01 -0.118294166504E+01
+ POTENTIAL ENERGY[hartree] = -0.139828115016E+02 -0.139558327098E+02
+ KINETIC ENERGY [hartree] = 0.476529214547E-01 0.207601447044E-01
+ TEMPERATURE [K] = 10031.723 4370.352
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00152115 -13.9994314354 -1.40E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00195578 -13.9994314589 -2.35E-08
+ 3 DIIS/Diag. 0.19E-04 0.0 0.00077011 -13.9994314730 -1.41E-08
+ 4 DIIS/Diag. 0.16E-04 0.0 0.00014335 -13.9994314940 -2.10E-08
+ 5 DIIS/Diag. 0.41E-04 0.0 0.00012883 -13.9994314935 5.70E-10
+ 6 DIIS/Diag. 0.95E-05 0.0 0.00007214 -13.9994314941 -6.20E-10
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9999811329 0.0000188671
+ Core density on regular grids: 7.9999553029 -0.0000446971
+ Total charge density on r-space grids: -0.0000258300
+ Total charge density g-space grids: -0.0000258300
+
+ Overlap energy of the core charge distribution: 0.22491449281502
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.16924284972945
+ Hartree energy: 13.81863381226877
+ Exchange-correlation energy: -3.17988703265655
+
+ Total energy: -13.99943149407738
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.999431494122600
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 7
+ TIME [fs] = 0.700000
+ CONSERVED QUANTITY [hartree] = -0.139345726000E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.22
+ ENERGY DRIFT PER ATOM [K] = -0.381420016974E+01 -0.155883573714E+01
+ POTENTIAL ENERGY[hartree] = -0.139994314941E+02 -0.139620611075E+02
+ KINETIC ENERGY [hartree] = 0.641961186139E-01 0.269652838344E-01
+ TEMPERATURE [K] = 13514.338 5676.635
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00289013 -14.0183671533 -1.40E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00214652 -14.0183671814 -2.81E-08
+ 3 DIIS/Diag. 0.28E-04 0.0 0.00070965 -14.0183671989 -1.75E-08
+ 4 DIIS/Diag. 0.20E-04 0.0 0.00012617 -14.0183672251 -2.62E-08
+ 5 DIIS/Diag. 0.39E-04 0.0 0.00010984 -14.0183672246 4.57E-10
+ 6 DIIS/Diag. 0.12E-04 0.0 0.00010312 -14.0183672252 -5.28E-10
+ 7 DIIS/Diag. 0.61E-07 0.0 0.00000041 -14.0183672253 -7.56E-11
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9999846089 0.0000153911
+ Core density on regular grids: 7.9999554395 -0.0000445605
+ Total charge density on r-space grids: -0.0000291694
+ Total charge density g-space grids: -0.0000291694
+
+ Overlap energy of the core charge distribution: 0.21863834135242
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.16676123673383
+ Hartree energy: 13.80963835078657
+ Exchange-correlation energy: -3.18106953789117
+
+ Total energy: -14.01836722525242
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.018367225252439
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 8
+ TIME [fs] = 0.800000
+ CONSERVED QUANTITY [hartree] = -0.139345795873E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.18 0.22
+ ENERGY DRIFT PER ATOM [K] = -0.491740327596E+01 -0.197865667949E+01
+ POTENTIAL ENERGY[hartree] = -0.140183672253E+02 -0.139690993722E+02
+ KINETIC ENERGY [hartree] = 0.830253903728E-01 0.339727971517E-01
+ TEMPERATURE [K] = 17478.209 7151.832
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00147476 -14.0395038313 -1.40E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00165506 -14.0395038528 -2.15E-08
+ 3 DIIS/Diag. 0.17E-04 0.0 0.00066367 -14.0395038658 -1.30E-08
+ 4 DIIS/Diag. 0.15E-04 0.0 0.00013113 -14.0395038852 -1.94E-08
+ 5 DIIS/Diag. 0.69E-04 0.0 0.00013869 -14.0395038837 1.50E-09
+ 6 DIIS/Diag. 0.10E-04 0.0 0.00002551 -14.0395038852 -1.54E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9999884689 0.0000115311
+ Core density on regular grids: 7.9999550187 -0.0000449813
+ Total charge density on r-space grids: -0.0000334502
+ Total charge density g-space grids: -0.0000334502
+
+ Overlap energy of the core charge distribution: 0.21174088361683
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.16380538135870
+ Hartree energy: 13.79967308141761
+ Exchange-correlation energy: -3.18238761536845
+
+ Total energy: -14.03950388520938
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.039503885245885
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 9
+ TIME [fs] = 0.900000
+ CONSERVED QUANTITY [hartree] = -0.139345872551E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.21
+ ENERGY DRIFT PER ATOM [K] = -0.612804904513E+01 -0.243970027567E+01
+ POTENTIAL ENERGY[hartree] = -0.140395038852E+02 -0.139769220959E+02
+ KINETIC ENERGY [hartree] = 0.104017180149E+00 0.417555063736E-01
+ TEMPERATURE [K] = 21897.326 8790.220
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00210545 -14.0627153414 -1.41E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00170652 -14.0627153652 -2.39E-08
+ 3 DIIS/Diag. 0.21E-04 0.0 0.00062877 -14.0627153799 -1.46E-08
+ 4 DIIS/Diag. 0.17E-04 0.0 0.00013965 -14.0627154018 -2.19E-08
+ 5 DIIS/Diag. 0.74E-04 0.0 0.00015004 -14.0627154001 1.70E-09
+ 6 DIIS/Diag. 0.11E-04 0.0 0.00002863 -14.0627154018 -1.75E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9999926293 0.0000073707
+ Core density on regular grids: 7.9999549465 -0.0000450535
+ Total charge density on r-space grids: -0.0000376828
+ Total charge density g-space grids: -0.0000376828
+
+ Overlap energy of the core charge distribution: 0.20429782401586
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.16030302742264
+ Hartree energy: 13.78884279112664
+ Exchange-correlation energy: -3.18382342815081
+
+ Total energy: -14.06271540181974
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.062715401861780
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 10
+ TIME [fs] = 1.000000
+ CONSERVED QUANTITY [hartree] = -0.139345954755E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.19 0.21
+ ENERGY DRIFT PER ATOM [K] = -0.742594306897E+01 -0.293832455500E+01
+ POTENTIAL ENERGY[hartree] = -0.140627154019E+02 -0.139855014265E+02
+ KINETIC ENERGY [hartree] = 0.127034217174E+00 0.502833774537E-01
+ TEMPERATURE [K] = 26742.790 10585.477
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00170850 -14.0878658376 -1.41E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00158156 -14.0878658601 -2.25E-08
+ 3 DIIS/Diag. 0.18E-04 0.0 0.00062336 -14.0878658738 -1.37E-08
+ 4 DIIS/Diag. 0.16E-04 0.0 0.00015749 -14.0878658943 -2.05E-08
+ 5 DIIS/Diag. 0.76E-04 0.0 0.00015485 -14.0878658926 1.67E-09
+ 6 DIIS/Diag. 0.20E-04 0.0 0.00005552 -14.0878658942 -1.62E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9999969634 0.0000030366
+ Core density on regular grids: 7.9999549415 -0.0000450585
+ Total charge density on r-space grids: -0.0000420219
+ Total charge density g-space grids: -0.0000420219
+
+ Overlap energy of the core charge distribution: 0.19638837208174
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.15618581440808
+ Hartree energy: 13.77725772331418
+ Exchange-correlation energy: -3.18536218780474
+
+ Total energy: -14.08786589423480
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.087865894357082
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 11
+ TIME [fs] = 1.100000
+ CONSERVED QUANTITY [hartree] = -0.139346042092E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.21
+ ENERGY DRIFT PER ATOM [K] = -0.880488618805E+01 -0.347164833983E+01
+ POTENTIAL ENERGY[hartree] = -0.140878658944E+02 -0.139948072872E+02
+ KINETIC ENERGY [hartree] = 0.151926336433E+00 0.595236464518E-01
+ TEMPERATURE [K] = 31982.990 12530.706
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00164621 -14.1148153031 -1.41E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00160548 -14.1148153317 -2.85E-08
+ 3 DIIS/Diag. 0.17E-04 0.0 0.00068036 -14.1148153492 -1.75E-08
+ 4 DIIS/Diag. 0.16E-04 0.0 0.00014354 -14.1148153755 -2.64E-08
+ 5 DIIS/Diag. 0.71E-04 0.0 0.00015100 -14.1148153741 1.42E-09
+ 6 DIIS/Diag. 0.15E-04 0.0 0.00004330 -14.1148153755 -1.43E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000013334 -0.0000013334
+ Core density on regular grids: 7.9999545409 -0.0000454591
+ Total charge density on r-space grids: -0.0000467925
+ Total charge density g-space grids: -0.0000467925
+
+ Overlap energy of the core charge distribution: 0.18809381222748
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.15138961364373
+ Hartree energy: 13.76502323207947
+ Exchange-correlation energy: -3.18698641725469
+
+ Total energy: -14.11481537553807
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.114815375607380
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 12
+ TIME [fs] = 1.200000
+ CONSERVED QUANTITY [hartree] = -0.139346178916E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.20
+ ENERGY DRIFT PER ATOM [K] = -0.109651743070E+02 -0.409610883709E+01
+ POTENTIAL ENERGY[hartree] = -0.141148153756E+02 -0.140048079612E+02
+ KINETIC ENERGY [hartree] = 0.178531308219E+00 0.694409515991E-01
+ TEMPERATURE [K] = 37583.774 14618.461
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00150268 -14.1433977091 -1.41E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00154450 -14.1433977930 -8.39E-08
+ 3 DIIS/Diag. 0.16E-04 0.0 0.00066421 -14.1433978442 -5.11E-08
+ 4 DIIS/Diag. 0.14E-04 0.0 0.00012351 -14.1433979216 -7.74E-08
+ 5 DIIS/Diag. 0.33E-04 0.0 0.00015427 -14.1433979211 4.85E-10
+ 6 DIIS/Diag. 0.10E-04 0.0 0.00007426 -14.1433979217 -5.53E-10
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000055730 -0.0000055730
+ Core density on regular grids: 7.9999539327 -0.0000460673
+ Total charge density on r-space grids: -0.0000516403
+ Total charge density g-space grids: -0.0000516403
+
+ Overlap energy of the core charge distribution: 0.17949610026226
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.14586335161740
+ Hartree energy: 13.75225751193717
+ Exchange-correlation energy: -3.18867926924098
+
+ Total energy: -14.14339792165822
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.143397921717055
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 13
+ TIME [fs] = 1.300000
+ CONSERVED QUANTITY [hartree] = -0.139346223186E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.20
+ ENERGY DRIFT PER ATOM [K] = -0.116641388244E+02 -0.467826498996E+01
+ POTENTIAL ENERGY[hartree] = -0.141433979217E+02 -0.140154687274E+02
+ KINETIC ENERGY [hartree] = 0.206675676348E+00 0.799974688875E-01
+ TEMPERATURE [K] = 43508.626 16840.782
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00190812 -14.1734700612 -1.42E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00164547 -14.1734702370 -1.76E-07
+ 3 DIIS/Diag. 0.12E-04 0.0 0.00081314 -14.1734703429 -1.06E-07
+ 4 DIIS/Diag. 0.15E-04 0.0 0.00009724 -14.1734705022 -1.59E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000095142 -0.0000095142
+ Core density on regular grids: 7.9999534000 -0.0000466000
+ Total charge density on r-space grids: -0.0000561142
+ Total charge density g-space grids: -0.0000561142
+
+ Overlap energy of the core charge distribution: 0.17067652025678
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.13949788320700
+ Hartree energy: 13.73910489423529
+ Exchange-correlation energy: -3.19041418367408
+
+ Total energy: -14.17347050220908
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.173470500996919
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 14
+ TIME [fs] = 1.400000
+ CONSERVED QUANTITY [hartree] = -0.139346318586E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.20
+ ENERGY DRIFT PER ATOM [K] = -0.131703848578E+02 -0.528484498052E+01
+ POTENTIAL ENERGY[hartree] = -0.141734705010E+02 -0.140267545684E+02
+ KINETIC ENERGY [hartree] = 0.236175990967E+00 0.911530776075E-01
+ TEMPERATURE [K] = 49718.927 19189.221
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00226352 -14.2048659574 -1.42E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00153741 -14.2048660422 -8.47E-08
+ 3 DIIS/Diag. 0.68E-05 0.0 0.00079042 -14.2048660931 -5.10E-08
+ 4 DIIS/Diag. 0.77E-05 0.0 0.00008624 -14.2048661697 -7.66E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000130245 -0.0000130245
+ Core density on regular grids: 7.9999530588 -0.0000469412
+ Total charge density on r-space grids: -0.0000599657
+ Total charge density g-space grids: -0.0000599657
+
+ Overlap energy of the core charge distribution: 0.16171441687491
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.13221814110926
+ Hartree energy: 13.72570035944258
+ Exchange-correlation energy: -3.19216347094159
+
+ Total energy: -14.20486616974889
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.204866169783308
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 15
+ TIME [fs] = 1.500000
+ CONSERVED QUANTITY [hartree] = -0.139346415401E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.19
+ ENERGY DRIFT PER ATOM [K] = -0.146989713234E+02 -0.591245340338E+01
+ POTENTIAL ENERGY[hartree] = -0.142048661698E+02 -0.140386286752E+02
+ KINETIC ENERGY [hartree] = 0.266839615904E+00 0.102865513494E+00
+ TEMPERATURE [K] = 56174.124 21654.881
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00338693 -14.2374194779 -1.42E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00245062 -14.2374195170 -3.91E-08
+ 3 DIIS/Diag. 0.15E-04 0.0 0.00130171 -14.2374195401 -2.31E-08
+ 4 DIIS/Diag. 0.21E-04 0.0 0.00008509 -14.2374195739 -3.38E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000159725 -0.0000159725
+ Core density on regular grids: 7.9999529052 -0.0000470948
+ Total charge density on r-space grids: -0.0000630673
+ Total charge density g-space grids: -0.0000630673
+
+ Overlap energy of the core charge distribution: 0.15268606554913
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.12393497159186
+ Hartree energy: 13.71219309113229
+ Exchange-correlation energy: -3.19389808592174
+
+ Total energy: -14.23741957388252
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.237419573257416
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 16
+ TIME [fs] = 1.600000
+ CONSERVED QUANTITY [hartree] = -0.139346512830E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.19
+ ENERGY DRIFT PER ATOM [K] = -0.162372442309E+02 -0.655775283010E+01
+ POTENTIAL ENERGY[hartree] = -0.142374195733E+02 -0.140510531063E+02
+ KINETIC ENERGY [hartree] = 0.298465798830E+00 0.115090531327E+00
+ TEMPERATURE [K] = 62831.955 24228.448
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00310879 -14.2709632219 -1.43E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00194011 -14.2709632420 -2.01E-08
+ 3 DIIS/Diag. 0.52E-05 0.0 0.00110651 -14.2709632542 -1.21E-08
+ 4 DIIS/Diag. 0.67E-05 0.0 0.00002419 -14.2709632725 -1.83E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000183325 -0.0000183325
+ Core density on regular grids: 7.9999522740 -0.0000477260
+ Total charge density on r-space grids: -0.0000660586
+ Total charge density g-space grids: -0.0000660586
+
+ Overlap energy of the core charge distribution: 0.14366365346143
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.11459192979359
+ Hartree energy: 13.69870280576233
+ Exchange-correlation energy: -3.19558604528021
+
+ Total energy: -14.27096327249692
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.270963272513015
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 17
+ TIME [fs] = 1.700000
+ CONSERVED QUANTITY [hartree] = -0.139346610520E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.16 0.19
+ ENERGY DRIFT PER ATOM [K] = -0.177796465896E+02 -0.721786422771E+01
+ POTENTIAL ENERGY[hartree] = -0.142709632725E+02 -0.140639889984E+02
+ KINETIC ENERGY [hartree] = 0.330846764571E+00 0.127782074459E+00
+ TEMPERATURE [K] = 69648.680 26900.226
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00503193 -14.3053289086 -1.43E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00303741 -14.3053289379 -2.94E-08
+ 3 DIIS/Diag. 0.11E-04 0.0 0.00171310 -14.3053289548 -1.69E-08
+ 4 DIIS/Diag. 0.16E-04 0.0 0.00005355 -14.3053289794 -2.46E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000200696 -0.0000200696
+ Core density on regular grids: 7.9999518756 -0.0000481244
+ Total charge density on r-space grids: -0.0000681940
+ Total charge density g-space grids: -0.0000681940
+
+ Overlap energy of the core charge distribution: 0.13471443257617
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.10408951219637
+ Hartree energy: 13.68539561497795
+ Exchange-correlation energy: -3.19719292292969
+
+ Total energy: -14.30532897941325
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.305328979490648
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 18
+ TIME [fs] = 1.800000
+ CONSERVED QUANTITY [hartree] = -0.139346709326E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.18
+ ENERGY DRIFT PER ATOM [K] = -0.193396759017E+02 -0.789129820960E+01
+ POTENTIAL ENERGY[hartree] = -0.143053289795E+02 -0.140773967752E+02
+ KINETIC ENERGY [hartree] = 0.363768927835E+00 0.140892455203E+00
+ TEMPERATURE [K] = 76579.337 29660.177
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00492559 -14.3403484191 -1.43E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00299245 -14.3403484354 -1.63E-08
+ 3 DIIS/Diag. 0.48E-05 0.0 0.00175311 -14.3403484453 -9.88E-09
+ 4 DIIS/Diag. 0.30E-05 0.0 0.00006220 -14.3403484602 -1.49E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000212571 -0.0000212571
+ Core density on regular grids: 7.9999517269 -0.0000482731
+ Total charge density on r-space grids: -0.0000695302
+ Total charge density g-space grids: -0.0000695302
+
+ Overlap energy of the core charge distribution: 0.12590000898250
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.09234646728695
+ Hartree energy: 13.67241477848007
+ Exchange-correlation energy: -3.19867409869773
+
+ Total energy: -14.34034846018227
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.340348460189769
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 19
+ TIME [fs] = 1.900000
+ CONSERVED QUANTITY [hartree] = -0.139346806786E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.18
+ ENERGY DRIFT PER ATOM [K] = -0.208784369017E+02 -0.857483182498E+01
+ POTENTIAL ENERGY[hartree] = -0.143403484602E+02 -0.140912363375E+02
+ KINETIC ENERGY [hartree] = 0.397014447020E+00 0.154372560035E+00
+ TEMPERATURE [K] = 83578.065 32497.961
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00584299 -14.3758546982 -1.44E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00343510 -14.3758547154 -1.72E-08
+ 3 DIIS/Diag. 0.43E-05 0.0 0.00201872 -14.3758547256 -1.02E-08
+ 4 DIIS/Diag. 0.44E-05 0.0 0.00000538 -14.3758547410 -1.53E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000219453 -0.0000219453
+ Core density on regular grids: 7.9999517423 -0.0000482577
+ Total charge density on r-space grids: -0.0000702030
+ Total charge density g-space grids: -0.0000702030
+
+ Overlap energy of the core charge distribution: 0.11727581130121
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.07931219412733
+ Hartree energy: 13.65989033086113
+ Exchange-correlation energy: -3.19999746102075
+
+ Total energy: -14.37585474096514
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.375854740958641
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 20
+ TIME [fs] = 2.000000
+ CONSERVED QUANTITY [hartree] = -0.139346902153E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.18
+ ENERGY DRIFT PER ATOM [K] = -0.223841671173E+02 -0.926529858959E+01
+ POTENTIAL ENERGY[hartree] = -0.143758547410E+02 -0.141054672577E+02
+ KINETIC ENERGY [hartree] = 0.430362277782E+00 0.168172045922E+00
+ TEMPERATURE [K] = 90598.331 35402.979
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01301211 -14.4117152222 -1.44E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00796530 -14.4117160100 -7.88E-07
+ 3 DIIS/Diag. 0.68E-05 0.0 0.00488559 -14.4117164871 -4.77E-07
+ 4 DIIS/Diag. 0.62E-05 0.0 0.00002106 -14.4117172094 -7.22E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000223478 -0.0000223478
+ Core density on regular grids: 7.9999519403 -0.0000480597
+ Total charge density on r-space grids: -0.0000704074
+ Total charge density g-space grids: -0.0000704074
+
+ Overlap energy of the core charge distribution: 0.10889071675201
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.06499536135063
+ Hartree energy: 13.64783301079846
+ Exchange-correlation energy: -3.20110068207136
+
+ Total energy: -14.41171720940433
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.411717209458137
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 21
+ TIME [fs] = 2.100000
+ CONSERVED QUANTITY [hartree] = -0.139347346453E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.18
+ ENERGY DRIFT PER ATOM [K] = -0.293990889036E+02 -0.102240505093E+02
+ POTENTIAL ENERGY[hartree] = -0.144117172095E+02 -0.141200505887E+02
+ KINETIC ENERGY [hartree] = 0.463588780212E+00 0.182239509460E+00
+ TEMPERATURE [K] = 97593.056 38364.411
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.02705802 -14.4477118403 -1.44E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01648604 -14.4477151528 -3.31E-06
+ 3 DIIS/Diag. 0.23E-04 0.0 0.01007565 -14.4477171568 -2.00E-06
+ 4 DIIS/Diag. 0.15E-04 0.0 0.00021656 -14.4477201896 -3.03E-06
+ 5 DIIS/Diag. 0.58E-05 0.0 0.00007102 -14.4477201903 -7.51E-10
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000224170 -0.0000224170
+ Core density on regular grids: 7.9999522675 -0.0000477325
+ Total charge density on r-space grids: -0.0000701495
+ Total charge density g-space grids: -0.0000701495
+
+ Overlap energy of the core charge distribution: 0.10078685410656
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.04920830606420
+ Hartree energy: 13.63661587293384
+ Exchange-correlation energy: -3.20199560720460
+
+ Total energy: -14.44772019033407
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.447720190289060
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 22
+ TIME [fs] = 2.200000
+ CONSERVED QUANTITY [hartree] = -0.139347595420E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.16 0.18
+ ENERGY DRIFT PER ATOM [K] = -0.333299716835E+02 -0.112743196536E+02
+ POTENTIAL ENERGY[hartree] = -0.144477201903E+02 -0.141349446615E+02
+ KINETIC ENERGY [hartree] = 0.496471664686E+00 0.196522789243E+00
+ TEMPERATURE [K] = 104515.443 41371.276
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01944966 -14.4837084888 -1.45E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01185822 -14.4837102828 -1.79E-06
+ 3 DIIS/Diag. 0.18E-04 0.0 0.00723223 -14.4837113681 -1.09E-06
+ 4 DIIS/Diag. 0.13E-04 0.0 0.00017904 -14.4837130105 -1.64E-06
+ 5 DIIS/Diag. 0.68E-05 0.0 0.00007178 -14.4837130109 -4.27E-10
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000224535 -0.0000224535
+ Core density on regular grids: 7.9999523312 -0.0000476688
+ Total charge density on r-space grids: -0.0000701223
+ Total charge density g-space grids: -0.0000701223
+
+ Overlap energy of the core charge distribution: 0.09299949552276
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.03200448506485
+ Hartree energy: 13.62622844020733
+ Exchange-correlation energy: -3.20260981550331
+
+ Total energy: -14.48371301094244
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.483713010859374
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 23
+ TIME [fs] = 2.300000
+ CONSERVED QUANTITY [hartree] = -0.139347700848E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.18
+ ENERGY DRIFT PER ATOM [K] = -0.349945432732E+02 -0.123056337240E+02
+ POTENTIAL ENERGY[hartree] = -0.144837130109E+02 -0.141501085028E+02
+ KINETIC ENERGY [hartree] = 0.528791729407E+00 0.210969264902E+00
+ TEMPERATURE [K] = 111319.348 44412.497
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00963042 -14.5195555145 -1.45E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00498557 -14.5195557724 -2.58E-07
+ 3 DIIS/Diag. 0.15E-04 0.0 0.00297694 -14.5195559275 -1.55E-07
+ 4 DIIS/Diag. 0.83E-05 0.0 0.00007846 -14.5195561614 -2.34E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000224380 -0.0000224380
+ Core density on regular grids: 7.9999523403 -0.0000476597
+ Total charge density on r-space grids: -0.0000700977
+ Total charge density g-space grids: -0.0000700977
+
+ Overlap energy of the core charge distribution: 0.08555715694292
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 9.01342348408449
+ Hartree energy: 13.61673314672927
+ Exchange-correlation energy: -3.20293433294205
+
+ Total energy: -14.51955616141944
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.519556161423660
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 24
+ TIME [fs] = 2.400000
+ CONSERVED QUANTITY [hartree] = -0.139347784749E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.363192393174E+02 -0.133062006237E+02
+ POTENTIAL ENERGY[hartree] = -0.145195561614E+02 -0.141655021552E+02
+ KINETIC ENERGY [hartree] = 0.560332552610E+00 0.225526068557E+00
+ TEMPERATURE [K] = 117959.210 47476.943
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00923720 -14.5551063048 -1.46E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00555846 -14.5551063291 -2.43E-08
+ 3 DIIS/Diag. 0.22E-05 0.0 0.00338577 -14.5551063437 -1.46E-08
+ 4 DIIS/Diag. 0.17E-05 0.0 0.00001754 -14.5551063656 -2.19E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000224509 -0.0000224509
+ Core density on regular grids: 7.9999521997 -0.0000478003
+ Total charge density on r-space grids: -0.0000702512
+ Total charge density g-space grids: -0.0000702512
+
+ Overlap energy of the core charge distribution: 0.07848179218434
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.99346257450082
+ Hartree energy: 13.60823086715213
+ Exchange-correlation energy: -3.20294598318915
+
+ Total energy: -14.55510636558592
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.555106365591273
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 25
+ TIME [fs] = 2.500000
+ CONSERVED QUANTITY [hartree] = -0.139347864539E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.375790166849E+02 -0.142771132662E+02
+ POTENTIAL ENERGY[hartree] = -0.145551063656E+02 -0.141810863237E+02
+ KINETIC ENERGY [hartree] = 0.590884118065E+00 0.240140390537E+00
+ TEMPERATURE [K] = 124390.816 50553.498
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01037971 -14.5901471984 -1.46E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00621641 -14.5901480249 -8.27E-07
+ 3 DIIS/Diag. 0.26E-04 0.0 0.00361893 -14.5901485248 -5.00E-07
+ 4 DIIS/Diag. 0.20E-04 0.0 0.00005986 -14.5901492853 -7.61E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000223922 -0.0000223922
+ Core density on regular grids: 7.9999519837 -0.0000480163
+ Total charge density on r-space grids: -0.0000704085
+ Total charge density g-space grids: -0.0000704085
+
+ Overlap energy of the core charge distribution: 0.07178909634630
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.97238687822523
+ Hartree energy: 13.60087240358375
+ Exchange-correlation energy: -3.20286204725951
+
+ Total energy: -14.59014928533829
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.590149285660180
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 26
+ TIME [fs] = 2.600000
+ CONSERVED QUANTITY [hartree] = -0.139347159755E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.264513732219E+02 -0.147453540337E+02
+ POTENTIAL ENERGY[hartree] = -0.145901492857E+02 -0.141968195145E+02
+ KINETIC ENERGY [hartree] = 0.620246009271E+00 0.254759837411E+00
+ TEMPERATURE [K] = 130571.977 53631.132
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01921533 -14.6247041868 -1.46E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01147317 -14.6247074512 -3.26E-06
+ 3 DIIS/Diag. 0.42E-04 0.0 0.00701515 -14.6247094287 -1.98E-06
+ 4 DIIS/Diag. 0.49E-04 0.0 0.00020701 -14.6247124364 -3.01E-06
+ 5 DIIS/Diag. 0.17E-04 0.0 0.00003606 -14.6247124381 -1.78E-09
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000222687 -0.0000222687
+ Core density on regular grids: 7.9999521819 -0.0000478181
+ Total charge density on r-space grids: -0.0000700867
+ Total charge density g-space grids: -0.0000700867
+
+ Overlap energy of the core charge distribution: 0.06548889068628
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.94988329717316
+ Hartree energy: 13.59448117587315
+ Exchange-correlation energy: -3.20223018564584
+
+ Total energy: -14.62471243814731
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.624712438225504
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 27
+ TIME [fs] = 2.700000
+ CONSERVED QUANTITY [hartree] = -0.139347229918E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.16 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.275591532443E+02 -0.152199391897E+02
+ POTENTIAL ENERGY[hartree] = -0.146247124382E+02 -0.142126674006E+02
+ KINETIC ENERGY [hartree] = 0.648227772259E+00 0.269332723887E+00
+ TEMPERATURE [K] = 136462.598 56698.964
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01355847 -14.6585949345 -1.47E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00793661 -14.6585965260 -1.59E-06
+ 3 DIIS/Diag. 0.32E-04 0.0 0.00484031 -14.6585974885 -9.62E-07
+ 4 DIIS/Diag. 0.26E-04 0.0 0.00018674 -14.6585989512 -1.46E-06
+ 5 DIIS/Diag. 0.71E-04 0.0 0.00027004 -14.6585989475 3.63E-09
+ 6 DIIS/Diag. 0.98E-05 0.0 0.00003944 -14.6585989518 -4.24E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000220185 -0.0000220185
+ Core density on regular grids: 7.9999515951 -0.0000484049
+ Total charge density on r-space grids: -0.0000704234
+ Total charge density g-space grids: -0.0000704234
+
+ Overlap energy of the core charge distribution: 0.05958561126958
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.92623983639498
+ Hartree energy: 13.58918251467948
+ Exchange-correlation energy: -3.20127129787170
+
+ Total energy: -14.65859895176173
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.658598951841851
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 28
+ TIME [fs] = 2.800000
+ CONSERVED QUANTITY [hartree] = -0.139347306433E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.20 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.287672359667E+02 -0.157037712174E+02
+ POTENTIAL ENERGY[hartree] = -0.146585989518E+02 -0.142285935274E+02
+ KINETIC ENERGY [hartree] = 0.674650766796E+00 0.283808368277E+00
+ TEMPERATURE [K] = 142025.072 59746.325
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00444181 -14.6916974569 -1.47E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00299345 -14.6916976740 -2.17E-07
+ 3 DIIS/Diag. 0.15E-04 0.0 0.00190903 -14.6916978045 -1.30E-07
+ 4 DIIS/Diag. 0.16E-04 0.0 0.00003204 -14.6916980019 -1.97E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000215732 -0.0000215732
+ Core density on regular grids: 7.9999508289 -0.0000491711
+ Total charge density on r-space grids: -0.0000707443
+ Total charge density g-space grids: -0.0000707443
+
+ Overlap energy of the core charge distribution: 0.05407882067472
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.90160954510298
+ Hartree energy: 13.58496782567801
+ Exchange-correlation energy: -3.20001857709981
+
+ Total energy: -14.69169800187817
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.691698001953643
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 29
+ TIME [fs] = 2.900000
+ CONSERVED QUANTITY [hartree] = -0.139347364176E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.296789228393E+02 -0.161856729975E+02
+ POTENTIAL ENERGY[hartree] = -0.146916980020E+02 -0.142445626472E+02
+ KINETIC ENERGY [hartree] = 0.699352723725E+00 0.298137483982E+00
+ TEMPERATURE [K] = 147225.240 62762.839
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.02712298 -14.7238443729 -1.47E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01615174 -14.7238494710 -5.10E-06
+ 3 DIIS/Diag. 0.21E-04 0.0 0.00964137 -14.7238525376 -3.07E-06
+ 4 DIIS/Diag. 0.12E-04 0.0 0.00003433 -14.7238571517 -4.61E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000207907 -0.0000207907
+ Core density on regular grids: 7.9999507842 -0.0000492158
+ Total charge density on r-space grids: -0.0000700065
+ Total charge density g-space grids: -0.0000700065
+
+ Overlap energy of the core charge distribution: 0.04896376239547
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.87584605185361
+ Hartree energy: 13.58219001105050
+ Exchange-correlation energy: -3.19852136071826
+
+ Total energy: -14.72385715165273
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.723857151361639
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 30
+ TIME [fs] = 3.000000
+ CONSERVED QUANTITY [hartree] = -0.139346824416E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.211567966742E+02 -0.163513771200E+02
+ POTENTIAL ENERGY[hartree] = -0.147238571514E+02 -0.142605391307E+02
+ KINETIC ENERGY [hartree] = 0.722191015949E+00 0.312272601714E+00
+ TEMPERATURE [K] = 152033.076 65738.514
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.04862655 -14.7550565901 -1.48E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.02940940 -14.7550779028 -2.13E-05
+ 3 DIIS/Diag. 0.44E-04 0.0 0.01783503 -14.7550907272 -1.28E-05
+ 4 DIIS/Diag. 0.28E-04 0.0 0.00011692 -14.7551100300 -1.93E-05
+ 5 DIIS/Diag. 0.40E-04 0.0 0.00024481 -14.7551100275 2.51E-09
+ 6 DIIS/Diag. 0.21E-04 0.0 0.00015646 -14.7551100314 -3.96E-09
+ 7 DIIS/Diag. 0.81E-06 0.0 0.00000265 -14.7551100324 -9.05E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000198682 -0.0000198682
+ Core density on regular grids: 7.9999504506 -0.0000495494
+ Total charge density on r-space grids: -0.0000694175
+ Total charge density g-space grids: -0.0000694175
+
+ Overlap energy of the core charge distribution: 0.04423192689539
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.84958863498386
+ Hartree energy: 13.58012510276076
+ Exchange-correlation energy: -3.19672008075759
+
+ Total energy: -14.75511003235164
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.755110032352110
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 31
+ TIME [fs] = 3.100000
+ CONSERVED QUANTITY [hartree] = -0.139346871381E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.19 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.218983173588E+02 -0.165303106761E+02
+ POTENTIAL ENERGY[hartree] = -0.147551100324E+02 -0.142764930307E+02
+ KINETIC ENERGY [hartree] = 0.743039851414E+00 0.326168319447E+00
+ TEMPERATURE [K] = 156422.098 68663.791
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.03549209 -14.7852944017 -1.48E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.02146172 -14.7853055526 -1.12E-05
+ 3 DIIS/Diag. 0.35E-04 0.0 0.01284313 -14.7853122508 -6.70E-06
+ 4 DIIS/Diag. 0.22E-04 0.0 0.00007913 -14.7853223195 -1.01E-05
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000187082 -0.0000187082
+ Core density on regular grids: 7.9999510200 -0.0000489800
+ Total charge density on r-space grids: -0.0000676882
+ Total charge density g-space grids: -0.0000676882
+
+ Overlap energy of the core charge distribution: 0.03987166235007
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.82278605079772
+ Hartree energy: 13.57904221399890
+ Exchange-correlation energy: -3.19468663036932
+
+ Total energy: -14.78532231945670
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.785322317970888
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 32
+ TIME [fs] = 3.200000
+ CONSERVED QUANTITY [hartree] = -0.139346912998E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.225553963590E+02 -0.167185946037E+02
+ POTENTIAL ENERGY[hartree] = -0.147853223180E+02 -0.142923939460E+02
+ KINETIC ENERGY [hartree] = 0.761791270527E+00 0.339781536668E+00
+ TEMPERATURE [K] = 160369.580 71529.597
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01164926 -14.8144096595 -1.48E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00704033 -14.8144102741 -6.15E-07
+ 3 DIIS/Diag. 0.38E-05 0.0 0.00425662 -14.8144106447 -3.71E-07
+ 4 DIIS/Diag. 0.36E-05 0.0 0.00006062 -14.8144112036 -5.59E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000172057 -0.0000172057
+ Core density on regular grids: 7.9999512064 -0.0000487936
+ Total charge density on r-space grids: -0.0000659993
+ Total charge density g-space grids: -0.0000659993
+
+ Overlap energy of the core charge distribution: 0.03586873000263
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.79516944937572
+ Hartree energy: 13.57935692379160
+ Exchange-correlation energy: -3.19247069055302
+
+ Total energy: -14.81441120361712
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.814411203373213
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 33
+ TIME [fs] = 3.300000
+ CONSERVED QUANTITY [hartree] = -0.139346710546E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.193589254190E+02 -0.167986046284E+02
+ POTENTIAL ENERGY[hartree] = -0.148144112034E+02 -0.143082126507E+02
+ KINETIC ENERGY [hartree] = 0.778362589505E+00 0.353071871602E+00
+ TEMPERATURE [K] = 163858.115 74327.431
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.03749013 -14.8423406114 -1.48E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.02267256 -14.8423549705 -1.44E-05
+ 3 DIIS/Diag. 0.34E-04 0.0 0.01374843 -14.8423636139 -8.64E-06
+ 4 DIIS/Diag. 0.26E-04 0.0 0.00019480 -14.8423766288 -1.30E-05
+ 5 DIIS/Diag. 0.51E-04 0.0 0.00027428 -14.8423766240 4.86E-09
+ 6 DIIS/Diag. 0.17E-04 0.0 0.00012653 -14.8423766298 -5.80E-09
+ 7 DIIS/Diag. 0.23E-06 0.0 0.00000074 -14.8423766305 -7.28E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000157177 -0.0000157177
+ Core density on regular grids: 7.9999516094 -0.0000483906
+ Total charge density on r-space grids: -0.0000641083
+ Total charge density g-space grids: -0.0000641083
+
+ Overlap energy of the core charge distribution: 0.03220684126504
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.76761317566208
+ Hartree energy: 13.58018973524142
+ Exchange-correlation energy: -3.19005076642519
+
+ Total energy: -14.84237663049071
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.842376630490781
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 34
+ TIME [fs] = 3.400000
+ CONSERVED QUANTITY [hartree] = -0.139346736874E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.20 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.197746214405E+02 -0.168861345347E+02
+ POTENTIAL ENERGY[hartree] = -0.148423766305E+02 -0.143239233560E+02
+ KINETIC ENERGY [hartree] = 0.792692544933E+00 0.366001891406E+00
+ TEMPERATURE [K] = 166874.806 77049.412
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.03077874 -14.8691376740 -1.49E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01906008 -14.8691458408 -8.17E-06
+ 3 DIIS/Diag. 0.31E-04 0.0 0.01151560 -14.8691507467 -4.91E-06
+ 4 DIIS/Diag. 0.21E-04 0.0 0.00013792 -14.8691581232 -7.38E-06
+ 5 DIIS/Diag. 0.38E-04 0.0 0.00021054 -14.8691581210 2.22E-09
+ 6 DIIS/Diag. 0.13E-04 0.0 0.00010113 -14.8691581237 -2.74E-09
+ 7 DIIS/Diag. 0.54E-06 0.0 0.00000067 -14.8691581241 -3.96E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000141751 -0.0000141751
+ Core density on regular grids: 7.9999517857 -0.0000482143
+ Total charge density on r-space grids: -0.0000623894
+ Total charge density g-space grids: -0.0000623894
+
+ Overlap energy of the core charge distribution: 0.02886818774198
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.73989881532824
+ Hartree energy: 13.58188980014506
+ Exchange-correlation energy: -3.18747931107245
+
+ Total energy: -14.86915812409124
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.869158124091403
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 35
+ TIME [fs] = 3.500000
+ CONSERVED QUANTITY [hartree] = -0.139346756851E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.21 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.200900345403E+02 -0.169776745348E+02
+ POTENTIAL ENERGY[hartree] = -0.148691581241E+02 -0.143395014923E+02
+ KINETIC ENERGY [hartree] = 0.804740680139E+00 0.378537285370E+00
+ TEMPERATURE [K] = 169411.137 79688.319
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00931103 -14.8947290720 -1.49E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00562070 -14.8947301022 -1.03E-06
+ 3 DIIS/Diag. 0.12E-04 0.0 0.00340369 -14.8947307220 -6.20E-07
+ 4 DIIS/Diag. 0.77E-05 0.0 0.00004846 -14.8947316551 -9.33E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000125094 -0.0000125094
+ Core density on regular grids: 7.9999515652 -0.0000484348
+ Total charge density on r-space grids: -0.0000609442
+ Total charge density g-space grids: -0.0000609442
+
+ Overlap energy of the core charge distribution: 0.02583390708648
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.71214700599116
+ Hartree energy: 13.58440530203926
+ Exchange-correlation energy: -3.18478225397174
+
+ Total energy: -14.89473165508891
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.894731654727918
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 36
+ TIME [fs] = 3.600000
+ CONSERVED QUANTITY [hartree] = -0.139346768921E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.202805948074E+02 -0.170694223202E+02
+ POTENTIAL ENERGY[hartree] = -0.148947316547E+02 -0.143549245523E+02
+ KINETIC ENERGY [hartree] = 0.814490425347E+00 0.390647094814E+00
+ TEMPERATURE [K] = 171463.618 82237.633
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00843434 -14.9191193636 -1.49E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00508360 -14.9191201162 -7.53E-07
+ 3 DIIS/Diag. 0.79E-05 0.0 0.00308331 -14.9191205697 -4.54E-07
+ 4 DIIS/Diag. 0.79E-05 0.0 0.00005487 -14.9191212532 -6.84E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000107992 -0.0000107992
+ Core density on regular grids: 7.9999518265 -0.0000481735
+ Total charge density on r-space grids: -0.0000589727
+ Total charge density g-space grids: -0.0000589727
+
+ Overlap energy of the core charge distribution: 0.02308450903425
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.68456975041882
+ Hartree energy: 13.58748619065036
+ Exchange-correlation energy: -3.18192608711627
+
+ Total energy: -14.91912125324691
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.919121252989985
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 37
+ TIME [fs] = 3.700000
+ CONSERVED QUANTITY [hartree] = -0.139347149757E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.262935181534E+02 -0.173187222076E+02
+ POTENTIAL ENERGY[hartree] = -0.149191212530E+02 -0.143701731118E+02
+ KINETIC ENERGY [hartree] = 0.821946393365E+00 0.402303832612E+00
+ TEMPERATURE [K] = 173033.222 84691.567
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01718926 -14.9422409226 -1.49E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01035674 -14.9422444442 -3.52E-06
+ 3 DIIS/Diag. 0.22E-04 0.0 0.00626299 -14.9422465606 -2.12E-06
+ 4 DIIS/Diag. 0.97E-05 0.0 0.00006177 -14.9422497437 -3.18E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000089927 -0.0000089927
+ Core density on regular grids: 7.9999515019 -0.0000484981
+ Total charge density on r-space grids: -0.0000574908
+ Total charge density g-space grids: -0.0000574908
+
+ Overlap energy of the core charge distribution: 0.02060025503846
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.65710454619286
+ Hartree energy: 13.59142825309709
+ Exchange-correlation energy: -3.17904718179876
+
+ Total energy: -14.94224974370442
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.942249742931754
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 38
+ TIME [fs] = 3.800000
+ CONSERVED QUANTITY [hartree] = -0.139347154127E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.263625174798E+02 -0.175567168200E+02
+ POTENTIAL ENERGY[hartree] = -0.149422497429E+02 -0.143852277600E+02
+ KINETIC ENERGY [hartree] = 0.827135057964E+00 0.413483601701E+00
+ TEMPERATURE [K] = 174125.521 87045.092
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01168351 -14.9641580828 -1.50E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00703488 -14.9641598864 -1.80E-06
+ 3 DIIS/Diag. 0.19E-04 0.0 0.00425015 -14.9641609703 -1.08E-06
+ 4 DIIS/Diag. 0.69E-05 0.0 0.00003734 -14.9641626002 -1.63E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000070964 -0.0000070964
+ Core density on regular grids: 7.9999511545 -0.0000488455
+ Total charge density on r-space grids: -0.0000559419
+ Total charge density g-space grids: -0.0000559419
+
+ Overlap energy of the core charge distribution: 0.01836147736421
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.62989647206663
+ Hartree energy: 13.59602120919449
+ Exchange-correlation energy: -3.17610614262546
+
+ Total energy: -14.96416260023419
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.964162599883304
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 39
+ TIME [fs] = 3.900000
+ CONSERVED QUANTITY [hartree] = -0.139347154314E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.263654700554E+02 -0.177825822876E+02
+ POTENTIAL ENERGY[hartree] = -0.149641625999E+02 -0.144000722431E+02
+ KINETIC ENERGY [hartree] = 0.830104355439E+00 0.424166185130E+00
+ TEMPERATURE [K] = 174750.607 89293.952
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00381906 -14.9848761941 -1.50E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00239018 -14.9848764283 -2.34E-07
+ 3 DIIS/Diag. 0.98E-05 0.0 0.00147435 -14.9848765675 -1.39E-07
+ 4 DIIS/Diag. 0.83E-05 0.0 0.00004828 -14.9848767754 -2.08E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000050679 -0.0000050679
+ Core density on regular grids: 7.9999509901 -0.0000490099
+ Total charge density on r-space grids: -0.0000540778
+ Total charge density g-space grids: -0.0000540778
+
+ Overlap energy of the core charge distribution: 0.01634885430590
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.60307915760394
+ Hartree energy: 13.60115265237955
+ Exchange-correlation energy: -3.17312182348021
+
+ Total energy: -14.98487677542489
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14.984876774951681
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 40
+ TIME [fs] = 4.000000
+ CONSERVED QUANTITY [hartree] = -0.139347161943E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.264859129104E+02 -0.180001655531E+02
+ POTENTIAL ENERGY[hartree] = -0.149848767750E+02 -0.144146923564E+02
+ KINETIC ENERGY [hartree] = 0.830919816974E+00 0.434335025926E+00
+ TEMPERATURE [K] = 174922.275 91434.660
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00148993 -15.0044130088 -1.50E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00079746 -15.0044130324 -2.36E-08
+ 3 DIIS/Diag. 0.46E-05 0.0 0.00044162 -15.0044130463 -1.39E-08
+ 4 DIIS/Diag. 0.42E-05 0.0 0.00005885 -15.0044130669 -2.06E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000029608 -0.0000029608
+ Core density on regular grids: 7.9999507208 -0.0000492792
+ Total charge density on r-space grids: -0.0000522401
+ Total charge density g-space grids: -0.0000522401
+
+ Overlap energy of the core charge distribution: 0.01454363575155
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.57669538404456
+ Hartree energy: 13.60679300036275
+ Exchange-correlation energy: -3.17010947079076
+
+ Total energy: -15.00441306686596
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.004413066573777
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 41
+ TIME [fs] = 4.100000
+ CONSERVED QUANTITY [hartree] = -0.139347154456E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.263677081762E+02 -0.182042519586E+02
+ POTENTIAL ENERGY[hartree] = -0.150044130666E+02 -0.144290757883E+02
+ KINETIC ENERGY [hartree] = 0.829663609304E+00 0.443977186496E+00
+ TEMPERATURE [K] = 174657.823 93464.493
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00863011 -15.0228102208 -1.50E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00520473 -15.0228131263 -2.91E-06
+ 3 DIIS/Diag. 0.26E-04 0.0 0.00312790 -15.0228148651 -1.74E-06
+ 4 DIIS/Diag. 0.23E-04 0.0 0.00009015 -15.0228174703 -2.61E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000007613 -0.0000007613
+ Core density on regular grids: 7.9999514716 -0.0000485284
+ Total charge density on r-space grids: -0.0000492897
+ Total charge density g-space grids: -0.0000492897
+
+ Overlap energy of the core charge distribution: 0.01292781850206
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.55049695603807
+ Hartree energy: 13.61307379167508
+ Exchange-correlation energy: -3.16698042026286
+
+ Total energy: -15.02281747028172
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.022817468117697
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 42
+ TIME [fs] = 4.200000
+ CONSERVED QUANTITY [hartree] = -0.139347292051E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.285401647167E+02 -0.184503451195E+02
+ POTENTIAL ENERGY[hartree] = -0.150228174681E+02 -0.144432124950E+02
+ KINETIC ENERGY [hartree] = 0.826433318528E+00 0.453083284878E+00
+ TEMPERATURE [K] = 173977.793 95381.477
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01706535 -15.0400676986 -1.50E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01030564 -15.0400788975 -1.12E-05
+ 3 DIIS/Diag. 0.36E-04 0.0 0.00619688 -15.0400856060 -6.71E-06
+ 4 DIIS/Diag. 0.34E-04 0.0 0.00008565 -15.0400956640 -1.01E-05
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999983060 0.0000016940
+ Core density on regular grids: 7.9999507827 -0.0000492173
+ Total charge density on r-space grids: -0.0000475233
+ Total charge density g-space grids: -0.0000475233
+
+ Overlap energy of the core charge distribution: 0.01148427985264
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.52512875463069
+ Hartree energy: 13.61957256489877
+ Exchange-correlation energy: -3.16394564710558
+
+ Total energy: -15.04009566395754
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.040095660316901
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 43
+ TIME [fs] = 4.300000
+ CONSERVED QUANTITY [hartree] = -0.139347277885E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.16 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.283164931101E+02 -0.186797904216E+02
+ POTENTIAL ENERGY[hartree] = -0.150400956603E+02 -0.144570934988E+02
+ KINETIC ENERGY [hartree] = 0.821339401844E+00 0.461647380621E+00
+ TEMPERATURE [K] = 172905.440 97184.359
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01207714 -15.0562883440 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00724780 -15.0562940851 -5.74E-06
+ 3 DIIS/Diag. 0.46E-04 0.0 0.00434539 -15.0562975148 -3.43E-06
+ 4 DIIS/Diag. 0.19E-04 0.0 0.00035097 -15.0563026441 -5.13E-06
+ 5 DIIS/Diag. 0.14E-03 0.0 0.00034050 -15.0563026352 8.90E-09
+ 6 DIIS/Diag. 0.14E-04 0.0 0.00002826 -15.0563026442 -8.98E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9999957727 0.0000042273
+ Core density on regular grids: 7.9999514142 -0.0000485858
+ Total charge density on r-space grids: -0.0000443585
+ Total charge density g-space grids: -0.0000443585
+
+ Overlap energy of the core charge distribution: 0.01019687220509
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.50043640254253
+ Hartree energy: 13.62633171812075
+ Exchange-correlation energy: -3.16093202083690
+
+ Total energy: -15.05630264420260
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.056302644290479
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 44
+ TIME [fs] = 4.400000
+ CONSERVED QUANTITY [hartree] = -0.139347263958E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.19 0.17
+ ENERGY DRIFT PER ATOM [K] = -0.280966080270E+02 -0.188938090035E+02
+ POTENTIAL ENERGY[hartree] = -0.150563026443E+02 -0.144707118885E+02
+ KINETIC ENERGY [hartree] = 0.814503098990E+00 0.469666828766E+00
+ TEMPERATURE [K] = 171466.286 98872.585
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00660216 -15.0715230543 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00402100 -15.0715249439 -1.89E-06
+ 3 DIIS/Diag. 0.23E-04 0.0 0.00242712 -15.0715260776 -1.13E-06
+ 4 DIIS/Diag. 0.14E-04 0.0 0.00000049 -15.0715277834 -1.71E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999932551 0.0000067449
+ Core density on regular grids: 7.9999513317 -0.0000486683
+ Total charge density on r-space grids: -0.0000419233
+ Total charge density g-space grids: -0.0000419233
+
+ Overlap energy of the core charge distribution: 0.00905048337028
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.47585415015742
+ Hartree energy: 13.63366960005227
+ Exchange-correlation energy: -3.15776640078662
+
+ Total energy: -15.07152778344071
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.071527783436878
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 45
+ TIME [fs] = 4.500000
+ CONSERVED QUANTITY [hartree] = -0.139347707758E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.351036433947E+02 -0.192540275456E+02
+ POTENTIAL ENERGY[hartree] = -0.150715277834E+02 -0.144840633528E+02
+ KINETIC ENERGY [hartree] = 0.806054584657E+00 0.477142112230E+00
+ TEMPERATURE [K] = 169687.735 100446.255
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01466760 -15.0856955046 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00873561 -15.0857049815 -9.48E-06
+ 3 DIIS/Diag. 0.56E-04 0.0 0.00527744 -15.0857106804 -5.70E-06
+ 4 DIIS/Diag. 0.34E-04 0.0 0.00008000 -15.0857192714 -8.59E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999906721 0.0000093279
+ Core density on regular grids: 7.9999529644 -0.0000470356
+ Total charge density on r-space grids: -0.0000377077
+ Total charge density g-space grids: -0.0000377077
+
+ Overlap energy of the core charge distribution: 0.00803106711999
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.45188075349621
+ Hartree energy: 13.64149886101927
+ Exchange-correlation energy: -3.15479433678510
+
+ Total energy: -15.08571927138368
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.085719268344555
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 46
+ TIME [fs] = 4.600000
+ CONSERVED QUANTITY [hartree] = -0.139347625334E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.338022705052E+02 -0.195702936968E+02
+ POTENTIAL ENERGY[hartree] = -0.150857192683E+02 -0.144971428292E+02
+ KINETIC ENERGY [hartree] = 0.796130838013E+00 0.484076649747E+00
+ TEMPERATURE [K] = 167598.623 101906.089
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.02379131 -15.0989587040 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01488208 -15.0989685993 -9.90E-06
+ 3 DIIS/Diag. 0.59E-04 0.0 0.00907894 -15.0989745569 -5.96E-06
+ 4 DIIS/Diag. 0.27E-04 0.0 0.00014078 -15.0989835384 -8.98E-06
+ 5 DIIS/Diag. 0.74E-04 0.0 0.00018441 -15.0989835330 5.39E-09
+ 6 DIIS/Diag. 0.17E-04 0.0 0.00005029 -15.0989835390 -6.01E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9999880436 0.0000119564
+ Core density on regular grids: 7.9999531996 -0.0000468004
+ Total charge density on r-space grids: -0.0000348440
+ Total charge density g-space grids: -0.0000348440
+
+ Overlap energy of the core charge distribution: 0.00712564955503
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.42914281833674
+ Hartree energy: 13.64894406456567
+ Exchange-correlation energy: -3.15186045520885
+
+ Total energy: -15.09898353898548
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.098983539316174
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 47
+ TIME [fs] = 4.700000
+ CONSERVED QUANTITY [hartree] = -0.139347607950E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.17 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.335278095901E+02 -0.198672621201E+02
+ POTENTIAL ENERGY[hartree] = -0.150989835393E+02 -0.145099479507E+02
+ KINETIC ENERGY [hartree] = 0.784872108696E+00 0.490476553129E+00
+ TEMPERATURE [K] = 165228.476 103253.374
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01518181 -15.1113457068 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00914446 -15.1113521369 -6.43E-06
+ 3 DIIS/Diag. 0.33E-04 0.0 0.00552467 -15.1113559994 -3.86E-06
+ 4 DIIS/Diag. 0.13E-04 0.0 0.00003512 -15.1113618069 -5.81E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999854734 0.0000145266
+ Core density on regular grids: 7.9999533281 -0.0000466719
+ Total charge density on r-space grids: -0.0000321453
+ Total charge density g-space grids: -0.0000321453
+
+ Overlap energy of the core charge distribution: 0.00632231642137
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.40716251699265
+ Hartree energy: 13.65646474510733
+ Exchange-correlation energy: -3.14897576923459
+
+ Total energy: -15.11136180694731
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.111361806400170
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 48
+ TIME [fs] = 4.800000
+ CONSERVED QUANTITY [hartree] = -0.139347589525E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.332369018870E+02 -0.201457962819E+02
+ POTENTIAL ENERGY[hartree] = -0.151113618064E+02 -0.145224774061E+02
+ KINETIC ENERGY [hartree] = 0.772420424767E+00 0.496350383788E+00
+ TEMPERATURE [K] = 162607.192 104489.912
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00469609 -15.1229215946 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00280296 -15.1229222375 -6.43E-07
+ 3 DIIS/Diag. 0.11E-04 0.0 0.00168094 -15.1229226230 -3.86E-07
+ 4 DIIS/Diag. 0.11E-04 0.0 0.00009900 -15.1229232019 -5.79E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999830783 0.0000169217
+ Core density on regular grids: 7.9999541673 -0.0000458327
+ Total charge density on r-space grids: -0.0000289110
+ Total charge density g-space grids: -0.0000289110
+
+ Overlap energy of the core charge distribution: 0.00561018223725
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.38538341582357
+ Hartree energy: 13.66453544266317
+ Exchange-correlation energy: -3.14611662634529
+
+ Total energy: -15.12292320185537
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.122923201185351
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 49
+ TIME [fs] = 4.900000
+ CONSERVED QUANTITY [hartree] = -0.139347774027E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.361499484687E+02 -0.204724116327E+02
+ POTENTIAL ENERGY[hartree] = -0.151229232012E+02 -0.145347314019E+02
+ KINETIC ENERGY [hartree] = 0.758918749266E+00 0.501708921859E+00
+ TEMPERATURE [K] = 159764.867 105617.972
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.01859853 -15.1336459862 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.01126132 -15.1336578371 -1.19E-05
+ 3 DIIS/Diag. 0.22E-04 0.0 0.00678276 -15.1336649499 -7.11E-06
+ 4 DIIS/Diag. 0.21E-04 0.0 0.00020649 -15.1336756313 -1.07E-05
+ 5 DIIS/Diag. 0.60E-04 0.0 0.00024229 -15.1336756265 4.79E-09
+ 6 DIIS/Diag. 0.15E-04 0.0 0.00007897 -15.1336756316 -5.10E-09
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9999807326 0.0000192674
+ Core density on regular grids: 7.9999544025 -0.0000455975
+ Total charge density on r-space grids: -0.0000263301
+ Total charge density g-space grids: -0.0000263301
+
+ Overlap energy of the core charge distribution: 0.00497934815151
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.36480614471841
+ Hartree energy: 13.67220501159218
+ Exchange-correlation energy: -3.14333051987029
+
+ Total energy: -15.13367563164225
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.133675631990748
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 50
+ TIME [fs] = 5.000000
+ CONSERVED QUANTITY [hartree] = -0.139347756089E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.20 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.358667218284E+02 -0.207802978366E+02
+ POTENTIAL ENERGY[hartree] = -0.151336756320E+02 -0.145467102865E+02
+ KINETIC ENERGY [hartree] = 0.744508572547E+00 0.506564914873E+00
+ TEMPERATURE [K] = 156731.288 106640.238
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00860664 -15.1436525312 -1.51E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00520447 -15.1436565785 -4.05E-06
+ 3 DIIS/Diag. 0.21E-04 0.0 0.00315943 -15.1436590111 -2.43E-06
+ 4 DIIS/Diag. 0.14E-04 0.0 0.00009043 -15.1436626692 -3.66E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999785489 0.0000214511
+ Core density on regular grids: 7.9999544558 -0.0000455442
+ Total charge density on r-space grids: -0.0000240931
+ Total charge density g-space grids: -0.0000240931
+
+ Overlap energy of the core charge distribution: 0.00442085096537
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.34534760387147
+ Hartree energy: 13.67955627922799
+ Exchange-correlation energy: -3.14065178707240
+
+ Total energy: -15.14366266924164
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.143662666537884
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 51
+ TIME [fs] = 5.100000
+ CONSERVED QUANTITY [hartree] = -0.139347500740E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.16 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.318350949696E+02 -0.209970585647E+02
+ POTENTIAL ENERGY[hartree] = -0.151436626665E+02 -0.145584152351E+02
+ KINETIC ENERGY [hartree] = 0.729327724448E+00 0.510932813100E+00
+ TEMPERATURE [K] = 153535.470 107559.753
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00929981 -15.1529689706 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00557861 -15.1529727145 -3.74E-06
+ 3 DIIS/Diag. 0.32E-04 0.0 0.00336293 -15.1529749668 -2.25E-06
+ 4 DIIS/Diag. 0.10E-04 0.0 0.00004445 -15.1529783574 -3.39E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999766981 0.0000233019
+ Core density on regular grids: 7.9999544625 -0.0000455375
+ Total charge density on r-space grids: -0.0000222356
+ Total charge density g-space grids: -0.0000222356
+
+ Overlap energy of the core charge distribution: 0.00392660652519
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.32624136187305
+ Hartree energy: 13.68718293339242
+ Exchange-correlation energy: -3.13799364292367
+
+ Total energy: -15.15297835736707
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.152978356163471
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 52
+ TIME [fs] = 5.200000
+ CONSERVED QUANTITY [hartree] = -0.139347485534E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.315950115320E+02 -0.212008653525E+02
+ POTENTIAL ENERGY[hartree] = -0.151529783562E+02 -0.145698491413E+02
+ KINETIC ENERGY [hartree] = 0.713509985364E+00 0.514828527951E+00
+ TEMPERATURE [K] = 150205.576 108379.865
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00903267 -15.1616372339 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00592020 -15.1616398800 -2.65E-06
+ 3 DIIS/Diag. 0.32E-04 0.0 0.00368068 -15.1616414666 -1.59E-06
+ 4 DIIS/Diag. 0.11E-04 0.0 0.00000161 -15.1616438507 -2.38E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999751545 0.0000248455
+ Core density on regular grids: 7.9999547959 -0.0000452041
+ Total charge density on r-space grids: -0.0000203586
+ Total charge density g-space grids: -0.0000203586
+
+ Overlap energy of the core charge distribution: 0.00348934843394
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.30783512005725
+ Hartree energy: 13.69476468888507
+ Exchange-correlation energy: -3.13539739185215
+
+ Total energy: -15.16164385070994
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.161643850694606
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 53
+ TIME [fs] = 5.300000
+ CONSERVED QUANTITY [hartree] = -0.139347469857E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.313474863795E+02 -0.213923110323E+02
+ POTENTIAL ENERGY[hartree] = -0.151616438507E+02 -0.145810150792E+02
+ KINETIC ENERGY [hartree] = 0.697183868924E+00 0.518269194762E+00
+ TEMPERATURE [K] = 146768.660 109104.182
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00292406 -15.1697013157 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00176019 -15.1697016667 -3.51E-07
+ 3 DIIS/Diag. 0.13E-04 0.0 0.00105855 -15.1697018765 -2.10E-07
+ 4 DIIS/Diag. 0.61E-05 0.0 0.00003098 -15.1697021908 -3.14E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999739212 0.0000260788
+ Core density on regular grids: 7.9999553719 -0.0000446281
+ Total charge density on r-space grids: -0.0000185494
+ Total charge density g-space grids: -0.0000185494
+
+ Overlap energy of the core charge distribution: 0.00310256643330
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.29016699028540
+ Hartree energy: 13.70223667824285
+ Exchange-correlation energy: -3.13287280947785
+
+ Total energy: -15.16970219075036
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.169702190416778
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 54
+ TIME [fs] = 5.400000
+ CONSERVED QUANTITY [hartree] = -0.139347456373E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.311345946088E+02 -0.215727236911E+02
+ POTENTIAL ENERGY[hartree] = -0.151697021904E+02 -0.145919166924E+02
+ KINETIC ENERGY [hartree] = 0.680470515053E+00 0.521272922915E+00
+ TEMPERATURE [K] = 143250.225 109736.516
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00260962 -15.1771949739 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00161693 -15.1771949952 -2.13E-08
+ 3 DIIS/Diag. 0.45E-05 0.0 0.00098443 -15.1771950077 -1.25E-08
+ 4 DIIS/Diag. 0.44E-05 0.0 0.00001483 -15.1771950262 -1.85E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999730057 0.0000269943
+ Core density on regular grids: 7.9999550321 -0.0000449679
+ Total charge density on r-space grids: -0.0000179737
+ Total charge density g-space grids: -0.0000179737
+
+ Overlap energy of the core charge distribution: 0.00276044441537
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.27316810797125
+ Hartree energy: 13.70962479075011
+ Exchange-correlation energy: -3.13041275308578
+
+ Total energy: -15.17719502618312
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.177195026103862
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 55
+ TIME [fs] = 5.500000
+ CONSERVED QUANTITY [hartree] = -0.139347454953E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.311121714528E+02 -0.217461681959E+02
+ POTENTIAL ENERGY[hartree] = -0.151771950261E+02 -0.146025581166E+02
+ KINETIC ENERGY [hartree] = 0.663483408012E+00 0.523858568099E+00
+ TEMPERATURE [K] = 139674.160 110280.837
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00151257 -15.1841599054 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00090258 -15.1841599243 -1.88E-08
+ 3 DIIS/Diag. 0.47E-05 0.0 0.00054007 -15.1841599352 -1.09E-08
+ 4 DIIS/Diag. 0.49E-05 0.0 0.00001435 -15.1841599513 -1.61E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999724468 0.0000275532
+ Core density on regular grids: 7.9999548290 -0.0000451710
+ Total charge density on r-space grids: -0.0000176178
+ Total charge density g-space grids: -0.0000176178
+
+ Overlap energy of the core charge distribution: 0.00245779969751
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.25685312561324
+ Hartree energy: 13.71688769037758
+ Exchange-correlation energy: -3.12802295075107
+
+ Total energy: -15.18415995129680
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.184159951191353
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 56
+ TIME [fs] = 5.600000
+ CONSERVED QUANTITY [hartree] = -0.139347455450E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.311200221477E+02 -0.219135584450E+02
+ POTENTIAL ENERGY[hartree] = -0.151841599512E+02 -0.146129438637E+02
+ KINETIC ENERGY [hartree] = 0.646327945874E+00 0.526045521274E+00
+ TEMPERATURE [K] = 136062.653 110741.226
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00234711 -15.1906320772 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00145935 -15.1906320914 -1.42E-08
+ 3 DIIS/Diag. 0.37E-05 0.0 0.00088699 -15.1906320997 -8.31E-09
+ 4 DIIS/Diag. 0.39E-05 0.0 0.00001280 -15.1906321120 -1.23E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999722147 0.0000277853
+ Core density on regular grids: 7.9999544178 -0.0000455822
+ Total charge density on r-space grids: -0.0000177969
+ Total charge density g-space grids: -0.0000177969
+
+ Overlap energy of the core charge distribution: 0.00219002452141
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.24119619637347
+ Hartree energy: 13.72402011733269
+ Exchange-correlation energy: -3.12570283398591
+
+ Total energy: -15.19063211199240
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.190632111927128
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 57
+ TIME [fs] = 5.700000
+ CONSERVED QUANTITY [hartree] = -0.139347444739E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.309509120537E+02 -0.220721085083E+02
+ POTENTIAL ENERGY[hartree] = -0.151906321119E+02 -0.146230787452E+02
+ KINETIC ENERGY [hartree] = 0.629100994048E+00 0.527853512024E+00
+ TEMPERATURE [K] = 132436.097 111121.838
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00101256 -15.1966468779 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00069711 -15.1966468861 -8.25E-09
+ 3 DIIS/Diag. 0.43E-05 0.0 0.00043623 -15.1966468908 -4.71E-09
+ 4 DIIS/Diag. 0.39E-05 0.0 0.00000670 -15.1966468977 -6.92E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999722990 0.0000277010
+ Core density on regular grids: 7.9999549079 -0.0000450921
+ Total charge density on r-space grids: -0.0000173911
+ Total charge density g-space grids: -0.0000173911
+
+ Overlap energy of the core charge distribution: 0.00195303055798
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.22618003510096
+ Hartree energy: 13.73100739208602
+ Exchange-correlation energy: -3.12345173924768
+
+ Total energy: -15.19664689773678
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.196646897707449
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 58
+ TIME [fs] = 5.800000
+ CONSERVED QUANTITY [hartree] = -0.139347434441E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.307883172946E+02 -0.222223879701E+02
+ POTENTIAL ENERGY[hartree] = -0.151966468977E+02 -0.146329678513E+02
+ KINETIC ENERGY [hartree] = 0.611890581483E+00 0.529302427015E+00
+ TEMPERATURE [K] = 128813.022 111426.858
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00126277 -15.2022366986 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00082161 -15.2022367038 -5.20E-09
+ 3 DIIS/Diag. 0.29E-05 0.0 0.00050645 -15.2022367067 -2.97E-09
+ 4 DIIS/Diag. 0.32E-05 0.0 0.00001167 -15.2022367111 -4.36E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999726726 0.0000273274
+ Core density on regular grids: 7.9999545734 -0.0000454266
+ Total charge density on r-space grids: -0.0000180992
+ Total charge density g-space grids: -0.0000180992
+
+ Overlap energy of the core charge distribution: 0.00174319677034
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.21178110075580
+ Hartree energy: 13.73784402891707
+ Exchange-correlation energy: -3.12126942129417
+
+ Total energy: -15.20223671108502
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.202236711042170
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 59
+ TIME [fs] = 5.900000
+ CONSERVED QUANTITY [hartree] = -0.139347428095E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.306881204247E+02 -0.223658749609E+02
+ POTENTIAL ENERGY[hartree] = -0.152022367110E+02 -0.146426164760E+02
+ KINETIC ENERGY [hartree] = 0.594775854444E+00 0.530412146124E+00
+ TEMPERATURE [K] = 125210.091 111660.472
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00111609 -15.2074310384 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00074669 -15.2074310428 -4.39E-09
+ 3 DIIS/Diag. 0.32E-05 0.0 0.00046472 -15.2074310453 -2.50E-09
+ 4 DIIS/Diag. 0.33E-05 0.0 0.00000400 -15.2074310490 -3.68E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999733020 0.0000266980
+ Core density on regular grids: 7.9999550370 -0.0000449630
+ Total charge density on r-space grids: -0.0000182651
+ Total charge density g-space grids: -0.0000182651
+
+ Overlap energy of the core charge distribution: 0.00155732094672
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.19798113227820
+ Hartree energy: 13.74452096912373
+ Exchange-correlation energy: -3.11915485510258
+
+ Total energy: -15.20743104898799
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.207431048973808
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 60
+ TIME [fs] = 6.000000
+ CONSERVED QUANTITY [hartree] = -0.139347421486E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.305837726750E+02 -0.225028399228E+02
+ POTENTIAL ENERGY[hartree] = -0.152074310490E+02 -0.146520300523E+02
+ KINETIC ENERGY [hartree] = 0.577827137962E+00 0.531202395988E+00
+ TEMPERATURE [K] = 121642.107 111826.833
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00099065 -15.2122577757 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00065491 -15.2122577794 -3.71E-09
+ 3 DIIS/Diag. 0.24E-05 0.0 0.00040588 -15.2122577815 -2.11E-09
+ 4 DIIS/Diag. 0.27E-05 0.0 0.00000792 -15.2122577846 -3.11E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999741699 0.0000258301
+ Core density on regular grids: 7.9999543307 -0.0000456693
+ Total charge density on r-space grids: -0.0000198391
+ Total charge density g-space grids: -0.0000198391
+
+ Overlap energy of the core charge distribution: 0.00139257499865
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.18475625792001
+ Hartree energy: 13.75103629060329
+ Exchange-correlation energy: -3.11710729193065
+
+ Total energy: -15.21225778464276
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.212257784622949
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 61
+ TIME [fs] = 6.100000
+ CONSERVED QUANTITY [hartree] = -0.139347414765E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.304776583983E+02 -0.226335746519E+02
+ POTENTIAL ENERGY[hartree] = -0.152122577846E+02 -0.146612141134E+02
+ KINETIC ENERGY [hartree] = 0.561106118861E+00 0.531692620953E+00
+ TEMPERATURE [K] = 118122.058 111930.033
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00091800 -15.2167429746 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00062197 -15.2167429777 -3.03E-09
+ 3 DIIS/Diag. 0.27E-05 0.0 0.00038919 -15.2167429794 -1.72E-09
+ 4 DIIS/Diag. 0.27E-05 0.0 0.00000255 -15.2167429819 -2.55E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999752260 0.0000247740
+ Core density on regular grids: 7.9999543517 -0.0000456483
+ Total charge density on r-space grids: -0.0000208743
+ Total charge density g-space grids: -0.0000208743
+
+ Overlap energy of the core charge distribution: 0.00124646405075
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.17208684751345
+ Hartree energy: 13.75738475307421
+ Exchange-correlation energy: -3.11512543034269
+
+ Total energy: -15.21674298193835
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.216742981933328
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 62
+ TIME [fs] = 6.200000
+ CONSERVED QUANTITY [hartree] = -0.139347409600E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.303961117245E+02 -0.227587768628E+02
+ POTENTIAL ENERGY[hartree] = -0.152167429819E+02 -0.146701742565E+02
+ KINETIC ENERGY [hartree] = 0.544666146776E+00 0.531901871369E+00
+ TEMPERATURE [K] = 114661.174 111974.084
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00082101 -15.2209095691 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00055022 -15.2209095720 -2.90E-09
+ 3 DIIS/Diag. 0.22E-05 0.0 0.00034251 -15.2209095736 -1.65E-09
+ 4 DIIS/Diag. 0.19E-05 0.0 0.00000492 -15.2209095760 -2.43E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999764296 0.0000235704
+ Core density on regular grids: 7.9999539632 -0.0000460368
+ Total charge density on r-space grids: -0.0000224663
+ Total charge density g-space grids: -0.0000224663
+
+ Overlap energy of the core charge distribution: 0.00111678921587
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.15995238682415
+ Hartree energy: 13.76356757514574
+ Exchange-correlation energy: -3.11321071099035
+
+ Total energy: -15.22090957603866
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.220909576031559
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 63
+ TIME [fs] = 6.300000
+ CONSERVED QUANTITY [hartree] = -0.139347394933E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.301645302532E+02 -0.228763285039E+02
+ POTENTIAL ENERGY[hartree] = -0.152209095760E+02 -0.146789160869E+02
+ KINETIC ENERGY [hartree] = 0.528552614585E+00 0.531848708563E+00
+ TEMPERATURE [K] = 111269.011 111962.892
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00105248 -15.2247824072 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00068327 -15.2247824100 -2.78E-09
+ 3 DIIS/Diag. 0.25E-05 0.0 0.00042498 -15.2247824116 -1.61E-09
+ 4 DIIS/Diag. 0.15E-05 0.0 0.00000002 -15.2247824140 -2.41E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999777752 0.0000222248
+ Core density on regular grids: 7.9999536519 -0.0000463481
+ Total charge density on r-space grids: -0.0000241234
+ Total charge density g-space grids: -0.0000241234
+
+ Overlap energy of the core charge distribution: 0.00100161393271
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.14832528727539
+ Hartree energy: 13.76958267018940
+ Exchange-correlation energy: -3.11135636917718
+
+ Total energy: -15.22478241401375
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.224782414013761
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 64
+ TIME [fs] = 6.400000
+ CONSERVED QUANTITY [hartree] = -0.139347397075E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.16 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.301983488625E+02 -0.229907350720E+02
+ POTENTIAL ENERGY[hartree] = -0.152247824140E+02 -0.146874452483E+02
+ KINETIC ENERGY [hartree] = 0.512803327586E+00 0.531551124485E+00
+ TEMPERATURE [K] = 107953.527 111900.246
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00025096 -15.2283795484 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00014831 -15.2283795515 -3.10E-09
+ 3 DIIS/Diag. 0.20E-05 0.0 0.00008871 -15.2283795533 -1.78E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999792499 0.0000207501
+ Core density on regular grids: 7.9999540283 -0.0000459717
+ Total charge density on r-space grids: -0.0000252215
+ Total charge density g-space grids: -0.0000252215
+
+ Overlap energy of the core charge distribution: 0.00089923366933
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.13719158736235
+ Hartree energy: 13.77542760736123
+ Exchange-correlation energy: -3.10956236545902
+
+ Total energy: -15.22837955330017
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.228379555949811
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 65
+ TIME [fs] = 6.500000
+ CONSERVED QUANTITY [hartree] = -0.139347390086E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.300880112212E+02 -0.230999239358E+02
+ POTENTIAL ENERGY[hartree] = -0.152283795559E+02 -0.146957673146E+02
+ KINETIC ENERGY [hartree] = 0.497449151092E+00 0.531026478741E+00
+ TEMPERATURE [K] = 104721.220 111789.800
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00109253 -15.2317211888 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00070362 -15.2317211911 -2.27E-09
+ 3 DIIS/Diag. 0.18E-05 0.0 0.00043390 -15.2317211924 -1.31E-09
+ 4 DIIS/Diag. 0.73E-06 0.0 0.00000226 -15.2317211944 -1.97E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999808343 0.0000191657
+ Core density on regular grids: 7.9999541768 -0.0000458232
+ Total charge density on r-space grids: -0.0000266575
+ Total charge density g-space grids: -0.0000266575
+
+ Overlap energy of the core charge distribution: 0.00080814873064
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.12652106738642
+ Hartree energy: 13.78111469498023
+ Exchange-correlation energy: -3.10782948923765
+
+ Total energy: -15.23172119437442
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.231721194374751
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 66
+ TIME [fs] = 6.600000
+ CONSERVED QUANTITY [hartree] = -0.139347384086E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.299932677796E+02 -0.232043685395E+02
+ POTENTIAL ENERGY[hartree] = -0.152317211944E+02 -0.147038878279E+02
+ KINETIC ENERGY [hartree] = 0.482514515751E+00 0.530291448999E+00
+ TEMPERATURE [K] = 101577.234 111635.064
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00039813 -15.2348250092 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00028335 -15.2348250109 -1.65E-09
+ 3 DIIS/Diag. 0.18E-05 0.0 0.00018020 -15.2348250118 -9.33E-10
+ 4 DIIS/Diag. 0.72E-06 0.0 0.00000312 -15.2348250132 -1.39E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999824775 0.0000175225
+ Core density on regular grids: 7.9999538252 -0.0000461748
+ Total charge density on r-space grids: -0.0000286523
+ Total charge density g-space grids: -0.0000286523
+
+ Overlap energy of the core charge distribution: 0.00072704002139
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.11630017655663
+ Hartree energy: 13.78663699959525
+ Exchange-correlation energy: -3.10615361316322
+
+ Total energy: -15.23482501322402
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.234825013224429
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 67
+ TIME [fs] = 6.700000
+ CONSERVED QUANTITY [hartree] = -0.139347379009E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.299131190795E+02 -0.233044991446E+02
+ POTENTIAL ENERGY[hartree] = -0.152348250132E+02 -0.147118122635E+02
+ KINETIC ENERGY [hartree] = 0.468017842941E+00 0.529361992192E+00
+ TEMPERATURE [K] = 98525.446 111439.398
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00078994 -15.2377074079 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00051585 -15.2377074136 -5.64E-09
+ 3 DIIS/Diag. 0.27E-05 0.0 0.00032113 -15.2377074170 -3.36E-09
+ 4 DIIS/Diag. 0.12E-05 0.0 0.00000167 -15.2377074220 -5.08E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999841534 0.0000158466
+ Core density on regular grids: 7.9999533723 -0.0000466277
+ Total charge density on r-space grids: -0.0000307811
+ Total charge density g-space grids: -0.0000307811
+
+ Overlap energy of the core charge distribution: 0.00065474745772
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.10650722368303
+ Hartree energy: 13.79199489481939
+ Exchange-correlation energy: -3.10452867176646
+
+ Total energy: -15.23770742204038
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.237707422041186
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 68
+ TIME [fs] = 6.800000
+ CONSERVED QUANTITY [hartree] = -0.139347375067E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.298508723125E+02 -0.234007693382E+02
+ POTENTIAL ENERGY[hartree] = -0.152377074220E+02 -0.147195460158E+02
+ KINETIC ENERGY [hartree] = 0.453972188899E+00 0.528253318614E+00
+ TEMPERATURE [K] = 95568.605 111206.004
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00064231 -15.2403834241 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00043868 -15.2403834426 -1.85E-08
+ 3 DIIS/Diag. 0.18E-05 0.0 0.00027509 -15.2403834537 -1.11E-08
+ 4 DIIS/Diag. 0.14E-05 0.0 0.00000447 -15.2403834705 -1.68E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999858457 0.0000141543
+ Core density on regular grids: 7.9999530037 -0.0000469963
+ Total charge density on r-space grids: -0.0000328420
+ Total charge density g-space grids: -0.0000328420
+
+ Overlap energy of the core charge distribution: 0.00059025080962
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.09712207594255
+ Hartree energy: 13.79720249628730
+ Exchange-correlation energy: -3.10296267732040
+
+ Total energy: -15.24038347051500
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.240383470498232
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 69
+ TIME [fs] = 6.900000
+ CONSERVED QUANTITY [hartree] = -0.139347371047E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.16
+ ENERGY DRIFT PER ATOM [K] = -0.297874034227E+02 -0.234933292525E+02
+ POTENTIAL ENERGY[hartree] = -0.152403834705E+02 -0.147270943847E+02
+ KINETIC ENERGY [hartree] = 0.440385784979E+00 0.526979876098E+00
+ TEMPERATURE [K] = 92708.444 110937.923
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00035104 -15.2428671721 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00022449 -15.2428671810 -8.86E-09
+ 3 DIIS/Diag. 0.33E-05 0.0 0.00014596 -15.2428671863 -5.30E-09
+ 4 DIIS/Diag. 0.14E-05 0.0 0.00000114 -15.2428671943 -8.01E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999875379 0.0000124621
+ Core density on regular grids: 7.9999528251 -0.0000471749
+ Total charge density on r-space grids: -0.0000347129
+ Total charge density g-space grids: -0.0000347129
+
+ Overlap energy of the core charge distribution: 0.00053265274685
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.08812378280585
+ Hartree energy: 13.80226097842702
+ Exchange-correlation energy: -3.10144899204836
+
+ Total energy: -15.24286719430271
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.242867194303564
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 70
+ TIME [fs] = 7.000000
+ CONSERVED QUANTITY [hartree] = -0.139347366850E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.297211370449E+02 -0.235822979352E+02
+ POTENTIAL ENERGY[hartree] = -0.152428671943E+02 -0.147344625677E+02
+ KINETIC ENERGY [hartree] = 0.427262580986E+00 0.525555343310E+00
+ TEMPERATURE [K] = 89945.794 110638.036
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00126486 -15.2451712993 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00075539 -15.2451713046 -5.32E-09
+ 3 DIIS/Diag. 0.21E-05 0.0 0.00045250 -15.2451713077 -3.14E-09
+ 4 DIIS/Diag. 0.79E-06 0.0 0.00000272 -15.2451713124 -4.70E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999891740 0.0000108260
+ Core density on regular grids: 7.9999525449 -0.0000474551
+ Total charge density on r-space grids: -0.0000366291
+ Total charge density g-space grids: -0.0000366291
+
+ Overlap energy of the core charge distribution: 0.00048116386285
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.07949911328875
+ Hartree energy: 13.80717006515694
+ Exchange-correlation energy: -3.09998603850301
+
+ Total energy: -15.24517131242853
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.245171312428878
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 71
+ TIME [fs] = 7.100000
+ CONSERVED QUANTITY [hartree] = -0.139347359501E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.296051067889E+02 -0.236671262290E+02
+ POTENTIAL ENERGY[hartree] = -0.152451713124E+02 -0.147416556487E+02
+ KINETIC ENERGY [hartree] = 0.414602778456E+00 0.523992631129E+00
+ TEMPERATURE [K] = 87280.698 110309.059
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00313215 -15.2473077631 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00188688 -15.2473077790 -1.59E-08
+ 3 DIIS/Diag. 0.24E-05 0.0 0.00113540 -15.2473077885 -9.51E-09
+ 4 DIIS/Diag. 0.72E-06 0.0 0.00000614 -15.2473078028 -1.43E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999908240 0.0000091760
+ Core density on regular grids: 7.9999530159 -0.0000469841
+ Total charge density on r-space grids: -0.0000378082
+ Total charge density g-space grids: -0.0000378082
+
+ Overlap energy of the core charge distribution: 0.00043508947506
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.07122594133622
+ Hartree energy: 13.81193964881873
+ Exchange-correlation energy: -3.09857286621717
+
+ Total energy: -15.24730780282122
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.247307802821393
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 72
+ TIME [fs] = 7.200000
+ CONSERVED QUANTITY [hartree] = -0.139347348009E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.294236672291E+02 -0.237470781873E+02
+ POTENTIAL ENERGY[hartree] = -0.152473078028E+02 -0.147486785952E+02
+ KINETIC ENERGY [hartree] = 0.402403338771E+00 0.522303890958E+00
+ TEMPERATURE [K] = 84712.515 109953.552
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00179190 -15.2492891714 -1.52E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00107216 -15.2492891848 -1.34E-08
+ 3 DIIS/Diag. 0.22E-05 0.0 0.00064264 -15.2492891928 -8.02E-09
+ 4 DIIS/Diag. 0.93E-06 0.0 0.00000061 -15.2492892049 -1.21E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999924163 0.0000075837
+ Core density on regular grids: 7.9999530495 -0.0000469505
+ Total charge density on r-space grids: -0.0000393668
+ Total charge density g-space grids: -0.0000393668
+
+ Overlap energy of the core charge distribution: 0.00039381800686
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.06328717010870
+ Hartree energy: 13.81657048138960
+ Exchange-correlation energy: -3.09720505813700
+
+ Total energy: -15.24928920486589
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.249289204866429
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 73
+ TIME [fs] = 7.300000
+ CONSERVED QUANTITY [hartree] = -0.139347345549E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.293848253237E+02 -0.238243076001E+02
+ POTENTIAL ENERGY[hartree] = -0.152492892049E+02 -0.147555362748E+02
+ KINETIC ENERGY [hartree] = 0.390658462122E+00 0.520500528919E+00
+ TEMPERATURE [K] = 82240.026 109573.914
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00085040 -15.2511249500 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00055153 -15.2511249541 -4.13E-09
+ 3 DIIS/Diag. 0.18E-05 0.0 0.00034081 -15.2511249566 -2.45E-09
+ 4 DIIS/Diag. 0.75E-06 0.0 0.00000293 -15.2511249603 -3.69E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999939368 0.0000060632
+ Core density on regular grids: 7.9999531131 -0.0000468869
+ Total charge density on r-space grids: -0.0000408236
+ Total charge density g-space grids: -0.0000408236
+
+ Overlap energy of the core charge distribution: 0.00035681077906
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.05566877759756
+ Hartree energy: 13.82106739955099
+ Exchange-correlation energy: -3.09588233195624
+
+ Total energy: -15.25112496026269
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.251124960263040
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 74
+ TIME [fs] = 7.400000
+ CONSERVED QUANTITY [hartree] = -0.139347342281E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.293332280536E+02 -0.238987524711E+02
+ POTENTIAL ENERGY[hartree] = -0.152511249603E+02 -0.147622334192E+02
+ KINETIC ENERGY [hartree] = 0.379360014369E+00 0.518593224668E+00
+ TEMPERATURE [K] = 79861.517 109172.395
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00487956 -15.2528404189 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00295032 -15.2528410583 -6.39E-07
+ 3 DIIS/Diag. 0.22E-04 0.0 0.00179159 -15.2528414436 -3.85E-07
+ 4 DIIS/Diag. 0.47E-05 0.0 0.00003314 -15.2528420252 -5.82E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999953684 0.0000046316
+ Core density on regular grids: 7.9999530108 -0.0000469892
+ Total charge density on r-space grids: -0.0000423576
+ Total charge density g-space grids: -0.0000423576
+
+ Overlap energy of the core charge distribution: 0.00032359304944
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.04847178151607
+ Hartree energy: 13.82527339214246
+ Exchange-correlation energy: -3.09457517571593
+
+ Total energy: -15.25284202524203
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.252842024885805
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 75
+ TIME [fs] = 7.500000
+ CONSERVED QUANTITY [hartree] = -0.139347515553E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.320689682041E+02 -0.240076886809E+02
+ POTENTIAL ENERGY[hartree] = -0.152528420249E+02 -0.147687748673E+02
+ KINETIC ENERGY [hartree] = 0.368497466062E+00 0.516591947887E+00
+ TEMPERATURE [K] = 77574.772 108751.094
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00976358 -15.2544076849 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00590299 -15.2544102432 -2.56E-06
+ 3 DIIS/Diag. 0.42E-04 0.0 0.00358560 -15.2544117850 -1.54E-06
+ 4 DIIS/Diag. 0.93E-05 0.0 0.00007638 -15.2544141115 -2.33E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999967356 0.0000032644
+ Core density on regular grids: 7.9999532137 -0.0000467863
+ Total charge density on r-space grids: -0.0000435218
+ Total charge density g-space grids: -0.0000435218
+
+ Overlap energy of the core charge distribution: 0.00029374619152
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.04144981041253
+ Hartree energy: 13.82951601517563
+ Exchange-correlation energy: -3.09333806709271
+
+ Total energy: -15.25441411154709
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.254414109913826
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 76
+ TIME [fs] = 7.600000
+ CONSERVED QUANTITY [hartree] = -0.139347511855E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.320105837454E+02 -0.241129899317E+02
+ POTENTIAL ENERGY[hartree] = -0.152544141099E+02 -0.147751648573E+02
+ KINETIC ENERGY [hartree] = 0.358059245782E+00 0.514505991280E+00
+ TEMPERATURE [K] = 75377.355 108311.965
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00654175 -15.2558653393 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00396151 -15.2558665623 -1.22E-06
+ 3 DIIS/Diag. 0.33E-04 0.0 0.00240987 -15.2558672971 -7.35E-07
+ 4 DIIS/Diag. 0.82E-05 0.0 0.00002311 -15.2558684037 -1.11E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999979801 0.0000020199
+ Core density on regular grids: 7.9999527227 -0.0000472773
+ Total charge density on r-space grids: -0.0000452574
+ Total charge density g-space grids: -0.0000452574
+
+ Overlap energy of the core charge distribution: 0.00026690072461
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.03468977844466
+ Hartree energy: 13.83365229255761
+ Exchange-correlation energy: -3.09214175918885
+
+ Total energy: -15.25586840369603
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.255868403438347
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 77
+ TIME [fs] = 7.700000
+ CONSERVED QUANTITY [hartree] = -0.139347514850E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.320578680779E+02 -0.242161701674E+02
+ POTENTIAL ENERGY[hartree] = -0.152558684034E+02 -0.147814077605E+02
+ KINETIC ENERGY [hartree] = 0.348032922446E+00 0.512344003373E+00
+ TEMPERATURE [K] = 73266.649 107856.832
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00186745 -15.2572112612 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00112016 -15.2572113937 -1.32E-07
+ 3 DIIS/Diag. 0.11E-04 0.0 0.00068593 -15.2572114726 -7.90E-08
+ 4 DIIS/Diag. 0.63E-05 0.0 0.00002936 -15.2572115907 -1.18E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999991227 0.0000008773
+ Core density on regular grids: 7.9999520901 -0.0000479099
+ Total charge density on r-space grids: -0.0000470326
+ Total charge density g-space grids: -0.0000470326
+
+ Overlap energy of the core charge distribution: 0.00024273034112
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.02820788493958
+ Hartree energy: 13.83765757102964
+ Exchange-correlation energy: -3.09098416075634
+
+ Total energy: -15.25721159068007
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.257211590453336
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 78
+ TIME [fs] = 7.800000
+ CONSERVED QUANTITY [hartree] = -0.139347513305E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.320334698003E+02 -0.243163919576E+02
+ POTENTIAL ENERGY[hartree] = -0.152572115905E+02 -0.147875078096E+02
+ KINETIC ENERGY [hartree] = 0.338404681594E+00 0.510114012068E+00
+ TEMPERATURE [K] = 71239.746 107387.382
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00042442 -15.2584513379 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00023346 -15.2584513520 -1.42E-08
+ 3 DIIS/Diag. 0.60E-05 0.0 0.00012541 -15.2584513602 -8.17E-09
+ 4 DIIS/Diag. 0.55E-05 0.0 0.00001750 -15.2584513721 -1.19E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000001553 -0.0000001553
+ Core density on regular grids: 7.9999522145 -0.0000477855
+ Total charge density on r-space grids: -0.0000479407
+ Total charge density g-space grids: -0.0000479407
+
+ Overlap energy of the core charge distribution: 0.00022094661848
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.02196668639611
+ Hartree energy: 13.84155918946546
+ Exchange-correlation energy: -3.08986257837682
+
+ Total energy: -15.25845137213083
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.258451372021797
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 79
+ TIME [fs] = 7.900000
+ CONSERVED QUANTITY [hartree] = -0.139347511112E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.319988452315E+02 -0.244136382015E+02
+ POTENTIAL ENERGY[hartree] = -0.152584513720E+02 -0.147934691205E+02
+ KINETIC ENERGY [hartree] = 0.329160067826E+00 0.507823455812E+00
+ TEMPERATURE [K] = 69293.603 106905.182
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00037061 -15.2595946398 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00025389 -15.2595946472 -7.39E-09
+ 3 DIIS/Diag. 0.48E-05 0.0 0.00015734 -15.2595946514 -4.20E-09
+ 4 DIIS/Diag. 0.51E-05 0.0 0.00001356 -15.2595946575 -6.07E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000010760 -0.0000010760
+ Core density on regular grids: 7.9999521699 -0.0000478301
+ Total charge density on r-space grids: -0.0000489060
+ Total charge density g-space grids: -0.0000489060
+
+ Overlap energy of the core charge distribution: 0.00020129440856
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.01596637575498
+ Hartree energy: 13.84534998231075
+ Exchange-correlation energy: -3.08877669372748
+
+ Total energy: -15.25959465748725
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.259594657411119
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 80
+ TIME [fs] = 8.000000
+ CONSERVED QUANTITY [hartree] = -0.139347509387E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.319716125653E+02 -0.245081128811E+02
+ POTENTIAL ENERGY[hartree] = -0.152595946574E+02 -0.147992956898E+02
+ KINETIC ENERGY [hartree] = 0.320284156868E+00 0.505479214575E+00
+ TEMPERATURE [K] = 67425.078 106411.681
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00029418 -15.2606476041 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00016498 -15.2606476092 -5.10E-09
+ 3 DIIS/Diag. 0.47E-05 0.0 0.00009100 -15.2606476121 -2.87E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000018446 -0.0000018446
+ Core density on regular grids: 7.9999522316 -0.0000477684
+ Total charge density on r-space grids: -0.0000496130
+ Total charge density g-space grids: -0.0000496130
+
+ Overlap energy of the core charge distribution: 0.00018354779240
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.01019643513007
+ Hartree energy: 13.84903273414178
+ Exchange-correlation energy: -3.08772471290390
+
+ Total energy: -15.26064761207372
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.260647616187487
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 81
+ TIME [fs] = 8.100000
+ CONSERVED QUANTITY [hartree] = -0.139347506133E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.319202414085E+02 -0.245996206407E+02
+ POTENTIAL ENERGY[hartree] = -0.152606476162E+02 -0.148049913926E+02
+ KINETIC ENERGY [hartree] = 0.311761804242E+00 0.503087641608E+00
+ TEMPERATURE [K] = 65630.983 105908.215
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00021237 -15.2616163719 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00014854 -15.2616163740 -2.12E-09
+ 3 DIIS/Diag. 0.30E-05 0.0 0.00009253 -15.2616163752 -1.19E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000024789 -0.0000024789
+ Core density on regular grids: 7.9999519244 -0.0000480756
+ Total charge density on r-space grids: -0.0000505545
+ Total charge density g-space grids: -0.0000505545
+
+ Overlap energy of the core charge distribution: 0.00016750654878
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 8.00462810657644
+ Hartree energy: 13.85262830651604
+ Exchange-correlation energy: -3.08670467863962
+
+ Total energy: -15.26161637523242
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261616376938790
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 82
+ TIME [fs] = 8.200000
+ CONSERVED QUANTITY [hartree] = -0.139347503290E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.318753560703E+02 -0.246883491215E+02
+ POTENTIAL ENERGY[hartree] = -0.152616163769E+02 -0.148105599899E+02
+ KINETIC ENERGY [hartree] = 0.303577776649E+00 0.500654594474E+00
+ TEMPERATURE [K] = 63908.110 105396.019
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00014189 -15.2625069297 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00010369 -15.2625069308 -1.13E-09
+ 3 DIIS/Diag. 0.22E-05 0.0 0.00006715 -15.2625069315 -6.30E-10
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000029729 -0.0000029729
+ Core density on regular grids: 7.9999518880 -0.0000481120
+ Total charge density on r-space grids: -0.0000510849
+ Total charge density g-space grids: -0.0000510849
+
+ Overlap energy of the core charge distribution: 0.00015299305988
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.99927757771971
+ Hartree energy: 13.85611433810344
+ Exchange-correlation energy: -3.08571622412604
+
+ Total energy: -15.26250693147708
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262506932388607
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 83
+ TIME [fs] = 8.300000
+ CONSERVED QUANTITY [hartree] = -0.139347505097E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.319038904876E+02 -0.247752833549E+02
+ POTENTIAL ENERGY[hartree] = -0.152625069324E+02 -0.148160051338E+02
+ KINETIC ENERGY [hartree] = 0.295716935182E+00 0.498185466049E+00
+ TEMPERATURE [K] = 62253.274 104876.227
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00016636 -15.2633241727 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00012120 -15.2633241732 -4.67E-10
+ 3 DIIS/Diag. 0.14E-05 0.0 0.00007751 -15.2633241735 -2.57E-10
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000033225 -0.0000033225
+ Core density on regular grids: 7.9999515881 -0.0000484119
+ Total charge density on r-space grids: -0.0000517344
+ Total charge density g-space grids: -0.0000517344
+
+ Overlap energy of the core charge distribution: 0.00013984960579
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.99411476442396
+ Hartree energy: 13.85951435558237
+ Exchange-correlation energy: -3.08475752684439
+
+ Total energy: -15.26332417346634
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263324173845366
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 84
+ TIME [fs] = 8.400000
+ CONSERVED QUANTITY [hartree] = -0.139347508398E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.319560009840E+02 -0.248607680885E+02
+ POTENTIAL ENERGY[hartree] = -0.152633241738E+02 -0.148213303605E+02
+ KINETIC ENERGY [hartree] = 0.288164332376E+00 0.495685214458E+00
+ TEMPERATURE [K] = 60663.327 104349.883
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00013797 -15.2640724957 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009796 -15.2640724962 -4.39E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -8.0000035538 -0.0000035538
+ Core density on regular grids: 7.9999519350 -0.0000480650
+ Total charge density on r-space grids: -0.0000516187
+ Total charge density g-space grids: -0.0000516187
+
+ Overlap energy of the core charge distribution: 0.00012793599549
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.98913680250143
+ Hartree energy: 13.86282447173066
+ Exchange-correlation energy: -3.08382609016804
+
+ Total energy: -15.26407249617452
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264072496762406
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 85
+ TIME [fs] = 8.500000
+ CONSERVED QUANTITY [hartree] = -0.139347508438E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.319566295150E+02 -0.249442488112E+02
+ POTENTIAL ENERGY[hartree] = -0.152640724968E+02 -0.148265390915E+02
+ KINETIC ENERGY [hartree] = 0.280905312036E+00 0.493158392076E+00
+ TEMPERATURE [K] = 59135.184 103817.945
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00055278 -15.2647606504 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00034093 -15.2647606650 -1.46E-08
+ 3 DIIS/Diag. 0.25E-05 0.0 0.00021229 -15.2647606738 -8.83E-09
+ 4 DIIS/Diag. 0.12E-05 0.0 0.00001105 -15.2647606873 -1.34E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000036559 -0.0000036559
+ Core density on regular grids: 7.9999516817 -0.0000483183
+ Total charge density on r-space grids: -0.0000519742
+ Total charge density g-space grids: -0.0000519742
+
+ Overlap energy of the core charge distribution: 0.00011712749324
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.98432887945220
+ Hartree energy: 13.86604577341581
+ Exchange-correlation energy: -3.08291685138189
+
+ Total energy: -15.26476068725470
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264760687234711
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 86
+ TIME [fs] = 8.600000
+ CONSERVED QUANTITY [hartree] = -0.139347548176E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.325840418811E+02 -0.250330836143E+02
+ POTENTIAL ENERGY[hartree] = -0.152647606872E+02 -0.148316346914E+02
+ KINETIC ENERGY [hartree] = 0.273925522757E+00 0.490609172666E+00
+ TEMPERATURE [K] = 57665.824 103281.293
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00114186 -15.2653848661 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00069100 -15.2653849230 -5.69E-08
+ 3 DIIS/Diag. 0.25E-05 0.0 0.00041899 -15.2653849575 -3.45E-08
+ 4 DIIS/Diag. 0.28E-05 0.0 0.00001452 -15.2653850100 -5.24E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000036382 -0.0000036382
+ Core density on regular grids: 7.9999521813 -0.0000478187
+ Total charge density on r-space grids: -0.0000514569
+ Total charge density g-space grids: -0.0000514569
+
+ Overlap energy of the core charge distribution: 0.00010731300345
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.97970187711266
+ Hartree energy: 13.86918246710344
+ Exchange-correlation energy: -3.08204105096180
+
+ Total energy: -15.26538500997631
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265385009931475
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 87
+ TIME [fs] = 8.700000
+ CONSERVED QUANTITY [hartree] = -0.139347547368E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.325712877213E+02 -0.251197296386E+02
+ POTENTIAL ENERGY[hartree] = -0.152653850099E+02 -0.148366203273E+02
+ KINETIC ENERGY [hartree] = 0.267211138934E+00 0.488041379175E+00
+ TEMPERATURE [K] = 56252.336 102740.730
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00074405 -15.2659534212 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00045006 -15.2659534470 -2.58E-08
+ 3 DIIS/Diag. 0.37E-05 0.0 0.00027360 -15.2659534625 -1.55E-08
+ 4 DIIS/Diag. 0.27E-05 0.0 0.00000834 -15.2659534860 -2.35E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000035095 -0.0000035095
+ Core density on regular grids: 7.9999523372 -0.0000476628
+ Total charge density on r-space grids: -0.0000511723
+ Total charge density g-space grids: -0.0000511723
+
+ Overlap energy of the core charge distribution: 0.00009839347264
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.97523623156806
+ Hartree energy: 13.87223845846328
+ Exchange-correlation energy: -3.08119095328660
+
+ Total energy: -15.26595348601669
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265953485998487
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 88
+ TIME [fs] = 8.800000
+ CONSERVED QUANTITY [hartree] = -0.139347545438E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.325408147060E+02 -0.252040601507E+02
+ POTENTIAL ENERGY[hartree] = -0.152659534860E+02 -0.148414991132E+02
+ KINETIC ENERGY [hartree] = 0.260748878196E+00 0.485458509845E+00
+ TEMPERATURE [K] = 54891.923 102196.993
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00025452 -15.2664698397 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00015445 -15.2664698423 -2.61E-09
+ 3 DIIS/Diag. 0.17E-05 0.0 0.00009386 -15.2664698439 -1.54E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000032827 -0.0000032827
+ Core density on regular grids: 7.9999522312 -0.0000477688
+ Total charge density on r-space grids: -0.0000510514
+ Total charge density g-space grids: -0.0000510514
+
+ Overlap energy of the core charge distribution: 0.00009028049634
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.97092569022765
+ Hartree energy: 13.87521481671510
+ Exchange-correlation energy: -3.08036501507988
+
+ Total energy: -15.26646984387484
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266469846183590
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 89
+ TIME [fs] = 8.900000
+ CONSERVED QUANTITY [hartree] = -0.139347542110E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.324882784411E+02 -0.252859053000E+02
+ POTENTIAL ENERGY[hartree] = -0.152664698462E+02 -0.148462740652E+02
+ KINETIC ENERGY [hartree] = 0.254525908460E+00 0.482863761515E+00
+ TEMPERATURE [K] = 53581.886 101650.756
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00011390 -15.2669377384 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00007854 -15.2669377391 -6.76E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -8.0000029663 -0.0000029663
+ Core density on regular grids: 7.9999520099 -0.0000479901
+ Total charge density on r-space grids: -0.0000509564
+ Total charge density g-space grids: -0.0000509564
+
+ Overlap energy of the core charge distribution: 0.00008289509276
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.96676027375536
+ Hartree energy: 13.87811636004502
+ Exchange-correlation energy: -3.07956165175182
+
+ Total energy: -15.26693773909275
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266937740030468
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 90
+ TIME [fs] = 9.000000
+ CONSERVED QUANTITY [hartree] = -0.139347538602E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.324328781198E+02 -0.253653161091E+02
+ POTENTIAL ENERGY[hartree] = -0.152669377400E+02 -0.148509481061E+02
+ KINETIC ENERGY [hartree] = 0.248529946266E+00 0.480260052457E+00
+ TEMPERATURE [K] = 52319.638 101102.633
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00016154 -15.2673605797 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00010639 -15.2673605799 -2.58E-10
+ 3 DIIS/Diag. 0.76E-06 0.0 0.00006613 -15.2673605801 -1.49E-10
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000025774 -0.0000025774
+ Core density on regular grids: 7.9999518831 -0.0000481169
+ Total charge density on r-space grids: -0.0000506943
+ Total charge density g-space grids: -0.0000506943
+
+ Overlap energy of the core charge distribution: 0.00007616662660
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.96273882313018
+ Hartree energy: 13.88094320048078
+ Exchange-correlation energy: -3.07878315407459
+
+ Total energy: -15.26736058007110
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267360580293342
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 91
+ TIME [fs] = 9.100000
+ CONSERVED QUANTITY [hartree] = -0.139347535961E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.323911933641E+02 -0.254425235515E+02
+ POTENTIAL ENERGY[hartree] = -0.152673605803E+02 -0.148555240673E+02
+ KINETIC ENERGY [hartree] = 0.242749265740E+00 0.477650043812E+00
+ TEMPERATURE [K] = 51102.709 100553.183
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00010702 -15.2677416923 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00007830 -15.2677416927 -4.48E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -8.0000021228 -0.0000021228
+ Core density on regular grids: 7.9999518748 -0.0000481252
+ Total charge density on r-space grids: -0.0000502480
+ Total charge density g-space grids: -0.0000502480
+
+ Overlap energy of the core charge distribution: 0.00007003186257
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.95884248415780
+ Hartree energy: 13.88370450602066
+ Exchange-correlation energy: -3.07802309850540
+
+ Total energy: -15.26774169269843
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267741693254081
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 92
+ TIME [fs] = 9.200000
+ CONSERVED QUANTITY [hartree] = -0.139347536424E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.323984915908E+02 -0.255181318997E+02
+ POTENTIAL ENERGY[hartree] = -0.152677416933E+02 -0.148600046937E+02
+ KINETIC ENERGY [hartree] = 0.237172705886E+00 0.475036159704E+00
+ TEMPERATURE [K] = 49928.752 100002.917
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00015708 -15.2680833502 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009425 -15.2680833504 -1.47E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -8.0000016159 -0.0000016159
+ Core density on regular grids: 7.9999522397 -0.0000477603
+ Total charge density on r-space grids: -0.0000493762
+ Total charge density g-space grids: -0.0000493762
+
+ Overlap energy of the core charge distribution: 0.00006443413342
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.95509077939919
+ Hartree energy: 13.88638482416927
+ Exchange-correlation energy: -3.07728777185942
+
+ Total energy: -15.26808335039161
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268083350597976
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 93
+ TIME [fs] = 9.300000
+ CONSERVED QUANTITY [hartree] = -0.139347533565E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.15
+ ENERGY DRIFT PER ATOM [K] = -0.323533519638E+02 -0.255916288897E+02
+ POTENTIAL ENERGY[hartree] = -0.152680833506E+02 -0.148643926362E+02
+ KINETIC ENERGY [hartree] = 0.231789672700E+00 0.472420606080E+00
+ TEMPERATURE [K] = 48795.535 99452.300
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00010113 -15.2683889164 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00007482 -15.2683889170 -5.83E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -8.0000010694 -0.0000010694
+ Core density on regular grids: 7.9999520683 -0.0000479317
+ Total charge density on r-space grids: -0.0000490010
+ Total charge density g-space grids: -0.0000490010
+
+ Overlap energy of the core charge distribution: 0.00005932260679
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.95144129040681
+ Hartree energy: 13.88901419181623
+ Exchange-correlation energy: -3.07656810558228
+
+ Total energy: -15.26838891698652
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268388917651073
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 94
+ TIME [fs] = 9.400000
+ CONSERVED QUANTITY [hartree] = -0.139347533783E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.323568012203E+02 -0.256635988081E+02
+ POTENTIAL ENERGY[hartree] = -0.152683889177E+02 -0.148686904690E+02
+ KINETIC ENERGY [hartree] = 0.226590121092E+00 0.469805388155E+00
+ TEMPERATURE [K] = 47700.944 98901.754
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00005421 -15.2686607598 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -8.0000004956 -0.0000004956
+ Core density on regular grids: 7.9999526363 -0.0000473637
+ Total charge density on r-space grids: -0.0000478593
+ Total charge density g-space grids: -0.0000478593
+
+ Overlap energy of the core charge distribution: 0.00005465164010
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.94795327482814
+ Hartree energy: 13.89154348308944
+ Exchange-correlation energy: -3.07587655310367
+
+ Total energy: -15.26866075978007
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268660760352926
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 95
+ TIME [fs] = 9.500000
+ CONSERVED QUANTITY [hartree] = -0.139347535094E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.06 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.323774998729E+02 -0.257342714509E+02
+ POTENTIAL ENERGY[hartree] = -0.152686607604E+02 -0.148729006826E+02
+ KINETIC ENERGY [hartree] = 0.221564560378E+00 0.467192326810E+00
+ TEMPERATURE [K] = 46642.981 98351.662
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00043687 -15.2689007284 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00029162 -15.2689007322 -3.86E-09
+ 3 DIIS/Diag. 0.12E-04 0.0 0.00018635 -15.2689007340 -1.79E-09
+ 4 DIIS/Diag. 0.93E-06 0.0 0.00000573 -15.2689007366 -2.59E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999999084 0.0000000916
+ Core density on regular grids: 7.9999526218 -0.0000473782
+ Total charge density on r-space grids: -0.0000472865
+ Total charge density g-space grids: -0.0000472865
+
+ Overlap energy of the core charge distribution: 0.00005038021036
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.94452013596823
+ Hartree energy: 13.89405684887295
+ Exchange-correlation energy: -3.07519248542973
+
+ Total energy: -15.26890073661225
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268900736608025
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 96
+ TIME [fs] = 9.600000
+ CONSERVED QUANTITY [hartree] = -0.139347532133E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.323307527515E+02 -0.258029847978E+02
+ POTENTIAL ENERGY[hartree] = -0.152689007366E+02 -0.148770256832E+02
+ KINETIC ENERGY [hartree] = 0.216704020396E+00 0.464583073618E+00
+ TEMPERATURE [K] = 45619.757 97802.371
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00051098 -15.2691138787 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00031593 -15.2691138938 -1.51E-08
+ 3 DIIS/Diag. 0.74E-05 0.0 0.00019673 -15.2691139027 -8.95E-09
+ 4 DIIS/Diag. 0.15E-05 0.0 0.00000607 -15.2691139163 -1.35E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999993119 0.0000006881
+ Core density on regular grids: 7.9999525874 -0.0000474126
+ Total charge density on r-space grids: -0.0000467246
+ Total charge density g-space grids: -0.0000467246
+
+ Overlap energy of the core charge distribution: 0.00004647141227
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.94121400266109
+ Hartree energy: 13.89648887665891
+ Exchange-correlation energy: -3.07452765078528
+
+ Total energy: -15.26911391628708
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269113916290177
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 97
+ TIME [fs] = 9.700000
+ CONSERVED QUANTITY [hartree] = -0.139347553939E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.326750440566E+02 -0.258738307695E+02
+ POTENTIAL ENERGY[hartree] = -0.152691139163E+02 -0.148810678299E+02
+ KINETIC ENERGY [hartree] = 0.211999967412E+00 0.461979124069E+00
+ TEMPERATURE [K] = 44629.477 97254.197
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00103405 -15.2692974107 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00063641 -15.2692974664 -5.56E-08
+ 3 DIIS/Diag. 0.38E-05 0.0 0.00039474 -15.2692975001 -3.37E-08
+ 4 DIIS/Diag. 0.30E-05 0.0 0.00000123 -15.2692975514 -5.13E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999987130 0.0000012870
+ Core density on regular grids: 7.9999527303 -0.0000472697
+ Total charge density on r-space grids: -0.0000459828
+ Total charge density g-space grids: -0.0000459828
+
+ Overlap energy of the core charge distribution: 0.00004289201435
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.93801513478698
+ Hartree energy: 13.89886299191259
+ Exchange-correlation energy: -3.07388295385811
+
+ Total energy: -15.26929755137825
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269297551375381
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 98
+ TIME [fs] = 9.800000
+ CONSERVED QUANTITY [hartree] = -0.139347551873E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.326424192113E+02 -0.259428979985E+02
+ POTENTIAL ENERGY[hartree] = -0.152692975514E+02 -0.148850293577E+02
+ KINETIC ENERGY [hartree] = 0.207444453865E+00 0.459381831516E+00
+ TEMPERATURE [K] = 43670.466 96707.424
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00073431 -15.2694560657 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00044115 -15.2694560923 -2.66E-08
+ 3 DIIS/Diag. 0.27E-05 0.0 0.00026831 -15.2694561085 -1.61E-08
+ 4 DIIS/Diag. 0.24E-05 0.0 0.00001675 -15.2694561330 -2.45E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999981224 0.0000018776
+ Core density on regular grids: 7.9999526769 -0.0000473231
+ Total charge density on r-space grids: -0.0000454455
+ Total charge density g-space grids: -0.0000454455
+
+ Overlap energy of the core charge distribution: 0.00003961206366
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.93491829742444
+ Hartree energy: 13.90117767010259
+ Exchange-correlation energy: -3.07325609635000
+
+ Total energy: -15.26945613299338
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269456132945711
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 99
+ TIME [fs] = 9.900000
+ CONSERVED QUANTITY [hartree] = -0.139347550459E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.326200984879E+02 -0.260103444681E+02
+ POTENTIAL ENERGY[hartree] = -0.152694561329E+02 -0.148889124564E+02
+ KINETIC ENERGY [hartree] = 0.203030060286E+00 0.456792419686E+00
+ TEMPERATURE [K] = 42741.164 96162.310
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00022461 -15.2695914105 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00013657 -15.2695914129 -2.40E-09
+ 3 DIIS/Diag. 0.16E-05 0.0 0.00008300 -15.2695914143 -1.43E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999975473 0.0000024527
+ Core density on regular grids: 7.9999529885 -0.0000470115
+ Total charge density on r-space grids: -0.0000445588
+ Total charge density g-space grids: -0.0000445588
+
+ Overlap energy of the core charge distribution: 0.00003660453924
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.93191532486074
+ Hartree energy: 13.90343718301981
+ Exchange-correlation energy: -3.07264491050739
+
+ Total energy: -15.26959141432167
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269591416471144
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 100
+ TIME [fs] = 10.000000
+ CONSERVED QUANTITY [hartree] = -0.139347548800E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325938956313E+02 -0.260761799797E+02
+ POTENTIAL ENERGY[hartree] = -0.152695914165E+02 -0.148927192460E+02
+ KINETIC ENERGY [hartree] = 0.198749750025E+00 0.454211992989E+00
+ TEMPERATURE [K] = 41840.088 95619.088
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00008194 -15.2697053718 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999969945 0.0000030055
+ Core density on regular grids: 7.9999524645 -0.0000475355
+ Total charge density on r-space grids: -0.0000445300
+ Total charge density g-space grids: -0.0000445300
+
+ Overlap energy of the core charge distribution: 0.00003384504357
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.92898229766937
+ Hartree energy: 13.90565662569640
+ Exchange-correlation energy: -3.07204252393721
+
+ Total energy: -15.26970537176194
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269705372906937
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 101
+ TIME [fs] = 10.100000
+ CONSERVED QUANTITY [hartree] = -0.139347549379E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.06 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.326030324239E+02 -0.261408022811E+02
+ POTENTIAL ENERGY[hartree] = -0.152697053729E+02 -0.148964517819E+02
+ KINETIC ENERGY [hartree] = 0.194596910974E+00 0.451641546632E+00
+ TEMPERATURE [K] = 40965.847 95077.967
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00016895 -15.2697992004 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008418 -15.2697992008 -4.04E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999964690 0.0000035310
+ Core density on regular grids: 7.9999528593 -0.0000471407
+ Total charge density on r-space grids: -0.0000436097
+ Total charge density g-space grids: -0.0000436097
+
+ Overlap energy of the core charge distribution: 0.00003131152895
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.92619042526686
+ Hartree energy: 13.90778531491468
+ Exchange-correlation energy: -3.07147063628220
+
+ Total energy: -15.26979920080578
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269799201335347
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 102
+ TIME [fs] = 10.200000
+ CONSERVED QUANTITY [hartree] = -0.139347548010E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325814244263E+02 -0.262039456355E+02
+ POTENTIAL ENERGY[hartree] = -0.152697992013E+02 -0.149001120507E+02
+ KINETIC ENERGY [hartree] = 0.190565344113E+00 0.449081976019E+00
+ TEMPERATURE [K] = 40117.136 94539.135
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00021611 -15.2698745549 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00004149 -15.2698745563 -1.41E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999959669 0.0000040331
+ Core density on regular grids: 7.9999529833 -0.0000470167
+ Total charge density on r-space grids: -0.0000429835
+ Total charge density g-space grids: -0.0000429835
+
+ Overlap energy of the core charge distribution: 0.00002898405424
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.92342261452156
+ Hartree energy: 13.90990713877123
+ Exchange-correlation energy: -3.07089767740150
+
+ Total energy: -15.26987455628853
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269874557935838
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 103
+ TIME [fs] = 10.300000
+ CONSERVED QUANTITY [hartree] = -0.139347546170E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325523665597E+02 -0.262655807901E+02
+ POTENTIAL ENERGY[hartree] = -0.152698745579E+02 -0.149037019780E+02
+ KINETIC ENERGY [hartree] = 0.186649230610E+00 0.446534085287E+00
+ TEMPERATURE [K] = 39292.730 94002.762
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00018105 -15.2699331751 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00007175 -15.2699331760 -9.42E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999954983 0.0000045017
+ Core density on regular grids: 7.9999530979 -0.0000469021
+ Total charge density on r-space grids: -0.0000424004
+ Total charge density g-space grids: -0.0000424004
+
+ Overlap energy of the core charge distribution: 0.00002684456892
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.92080420522407
+ Hartree energy: 13.91192528805831
+ Exchange-correlation energy: -3.07035389765083
+
+ Total energy: -15.26993317603360
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269933177119469
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 104
+ TIME [fs] = 10.400000
+ CONSERVED QUANTITY [hartree] = -0.139347547114E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325672864153E+02 -0.263261741134E+02
+ POTENTIAL ENERGY[hartree] = -0.152699331771E+02 -0.149072234318E+02
+ KINETIC ENERGY [hartree] = 0.182843112876E+00 0.443998595168E+00
+ TEMPERATURE [K] = 38491.480 93469.000
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00025723 -15.2699758464 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00004178 -15.2699758486 -2.13E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999950641 0.0000049359
+ Core density on regular grids: 7.9999531227 -0.0000468773
+ Total charge density on r-space grids: -0.0000419414
+ Total charge density g-space grids: -0.0000419414
+
+ Overlap energy of the core charge distribution: 0.00002487672050
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.91817735856961
+ Hartree energy: 13.91396277145065
+ Exchange-correlation energy: -3.06980523907135
+
+ Total energy: -15.26997584856465
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269975850961778
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 105
+ TIME [fs] = 10.500000
+ CONSERVED QUANTITY [hartree] = -0.139347545625E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325437622403E+02 -0.263853892384E+02
+ POTENTIAL ENERGY[hartree] = -0.152699758510E+02 -0.149106782168E+02
+ KINETIC ENERGY [hartree] = 0.179141872782E+00 0.441476150193E+00
+ TEMPERATURE [K] = 37712.308 92937.984
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00023903 -15.2700044112 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009454 -15.2700044131 -1.92E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999946632 0.0000053368
+ Core density on regular grids: 7.9999531255 -0.0000468745
+ Total charge density on r-space grids: -0.0000415377
+ Total charge density g-space grids: -0.0000415377
+
+ Overlap energy of the core charge distribution: 0.00002306568334
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.91572454808279
+ Hartree energy: 13.91587419353226
+ Exchange-correlation energy: -3.06929060421079
+
+ Total energy: -15.27000441314646
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.270004415269508
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 106
+ TIME [fs] = 10.600000
+ CONSERVED QUANTITY [hartree] = -0.139347547958E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325806078418E+02 -0.264438346970E+02
+ POTENTIAL ENERGY[hartree] = -0.152700044153E+02 -0.149140680866E+02
+ KINETIC ENERGY [hartree] = 0.175540696093E+00 0.438967325154E+00
+ TEMPERATURE [K] = 36954.201 92409.835
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00031666 -15.2700192483 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00004758 -15.2700192525 -4.12E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999942894 0.0000057106
+ Core density on regular grids: 7.9999532125 -0.0000467875
+ Total charge density on r-space grids: -0.0000410768
+ Total charge density g-space grids: -0.0000410768
+
+ Overlap energy of the core charge distribution: 0.00002139800573
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.91322881601342
+ Hartree energy: 13.91783058815380
+ Exchange-correlation energy: -3.06876443840568
+
+ Total energy: -15.27001925246680
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.270019256908522
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 107
+ TIME [fs] = 10.700000
+ CONSERVED QUANTITY [hartree] = -0.139347546534E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325581246631E+02 -0.265009775939E+02
+ POTENTIAL ENERGY[hartree] = -0.152700192569E+02 -0.149173947330E+02
+ KINETIC ENERGY [hartree] = 0.172035086521E+00 0.436472631335E+00
+ TEMPERATURE [K] = 36216.213 91884.661
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00029783 -15.2700220870 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00010612 -15.2700220920 -4.98E-09
+ 3 DIIS/Diag. 0.90E-05 0.0 0.00005308 -15.2700220943 -2.27E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999939509 0.0000060491
+ Core density on regular grids: 7.9999532971 -0.0000467029
+ Total charge density on r-space grids: -0.0000406538
+ Total charge density g-space grids: -0.0000406538
+
+ Overlap energy of the core charge distribution: 0.00001986147329
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.91090572386497
+ Hartree energy: 13.91965981425530
+ Exchange-correlation energy: -3.06827187762099
+
+ Total energy: -15.27002209426150
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.270022097562766
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 108
+ TIME [fs] = 10.800000
+ CONSERVED QUANTITY [hartree] = -0.139347547653E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.325757878399E+02 -0.265572258369E+02
+ POTENTIAL ENERGY[hartree] = -0.152700220976E+02 -0.149206598012E+02
+ KINETIC ENERGY [hartree] = 0.168620852925E+00 0.433992522276E+00
+ TEMPERATURE [K] = 35497.460 91362.557
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00025820 -15.2700139824 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00003946 -15.2700139864 -3.93E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999936512 0.0000063488
+ Core density on regular grids: 7.9999533715 -0.0000466285
+ Total charge density on r-space grids: -0.0000402797
+ Total charge density g-space grids: -0.0000402797
+
+ Overlap energy of the core charge distribution: 0.00001844498698
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.90857269893009
+ Hartree energy: 13.92150589102510
+ Exchange-correlation energy: -3.06777540508442
+
+ Total energy: -15.27001398637629
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.270013990436617
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 109
+ TIME [fs] = 10.900000
+ CONSERVED QUANTITY [hartree] = -0.139347551865E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.326422979722E+02 -0.266130521867E+02
+ POTENTIAL ENERGY[hartree] = -0.152700139904E+02 -0.149238648855E+02
+ KINETIC ENERGY [hartree] = 0.165294046262E+00 0.431527398643E+00
+ TEMPERATURE [K] = 34797.113 90843.608
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00017877 -15.2699949257 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00005604 -15.2699949293 -3.56E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999933824 0.0000066176
+ Core density on regular grids: 7.9999531732 -0.0000468268
+ Total charge density on r-space grids: -0.0000402091
+ Total charge density g-space grids: -0.0000402091
+
+ Overlap energy of the core charge distribution: 0.00001713845429
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.90639302667835
+ Hartree energy: 13.92323874659690
+ Exchange-correlation energy: -3.06730822475963
+
+ Total energy: -15.26999492926415
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269994932785901
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 110
+ TIME [fs] = 11.000000
+ CONSERVED QUANTITY [hartree] = -0.139347549811E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.326098534623E+02 -0.266675685620E+02
+ POTENTIAL ENERGY[hartree] = -0.152699949328E+02 -0.149270115223E+02
+ KINETIC ENERGY [hartree] = 0.162050966914E+00 0.429077612900E+00
+ TEMPERATURE [K] = 34114.391 90327.888
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00025245 -15.2699681397 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009063 -15.2699681481 -8.42E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999931444 0.0000068556
+ Core density on regular grids: 7.9999529793 -0.0000470207
+ Total charge density on r-space grids: -0.0000401651
+ Total charge density g-space grids: -0.0000401651
+
+ Overlap energy of the core charge distribution: 0.00001593269132
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.90416138263725
+ Hartree energy: 13.92501891791788
+ Exchange-correlation energy: -3.06682876509061
+
+ Total energy: -15.26996814807822
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269968156710259
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 111
+ TIME [fs] = 11.100000
+ CONSERVED QUANTITY [hartree] = -0.139347565067E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.328507300768E+02 -0.267232727198E+02
+ POTENTIAL ENERGY[hartree] = -0.152699681567E+02 -0.149301012217E+02
+ KINETIC ENERGY [hartree] = 0.158888149692E+00 0.426643473591E+00
+ TEMPERATURE [K] = 33448.566 89815.462
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00028091 -15.2699310457 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00017218 -15.2699310617 -1.60E-08
+ 3 DIIS/Diag. 0.19E-04 0.0 0.00010663 -15.2699310692 -7.46E-09
+ 4 DIIS/Diag. 0.14E-05 0.0 0.00000806 -15.2699310799 -1.08E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999929245 0.0000070755
+ Core density on regular grids: 7.9999528941 -0.0000471059
+ Total charge density on r-space grids: -0.0000400304
+ Total charge density g-space grids: -0.0000400304
+
+ Overlap energy of the core charge distribution: 0.00001481933547
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.90208956903092
+ Hartree energy: 13.92667930211322
+ Exchange-correlation energy: -3.06637915416205
+
+ Total energy: -15.26993107991651
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269931079909227
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 112
+ TIME [fs] = 11.200000
+ CONSERVED QUANTITY [hartree] = -0.139347563800E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.328307299679E+02 -0.267778035880E+02
+ POTENTIAL ENERGY[hartree] = -0.152699310799E+02 -0.149331354169E+02
+ KINETIC ENERGY [hartree] = 0.155802330559E+00 0.424225249100E+00
+ TEMPERATURE [K] = 32798.951 89306.386
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00025819 -15.2698868173 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00012546 -15.2698868277 -1.04E-08
+ 3 DIIS/Diag. 0.16E-04 0.0 0.00007616 -15.2698868325 -4.79E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999927405 0.0000072595
+ Core density on regular grids: 7.9999527259 -0.0000472741
+ Total charge density on r-space grids: -0.0000400146
+ Total charge density g-space grids: -0.0000400146
+
+ Overlap energy of the core charge distribution: 0.00001379076688
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.90002289180368
+ Hartree energy: 13.92834396664770
+ Exchange-correlation energy: -3.06593186545375
+
+ Total energy: -15.26988683246956
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269886839387073
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 113
+ TIME [fs] = 11.300000
+ CONSERVED QUANTITY [hartree] = -0.139347569964E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.329280433537E+02 -0.268322304886E+02
+ POTENTIAL ENERGY[hartree] = -0.152698868394E+02 -0.149361155180E+02
+ KINETIC ENERGY [hartree] = 0.152790442243E+00 0.421823171163E+00
+ TEMPERATURE [K] = 32164.899 88800.709
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00008987 -15.2698346636 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999925787 0.0000074213
+ Core density on regular grids: 7.9999530332 -0.0000469668
+ Total charge density on r-space grids: -0.0000395456
+ Total charge density g-space grids: -0.0000395456
+
+ Overlap energy of the core charge distribution: 0.00001284003800
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.89811465344143
+ Hartree energy: 13.92988500748153
+ Exchange-correlation energy: -3.06551154834473
+
+ Total energy: -15.26983466361783
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269834665066798
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 114
+ TIME [fs] = 11.400000
+ CONSERVED QUANTITY [hartree] = -0.139347568884E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.06 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.329110019285E+02 -0.268855530451E+02
+ POTENTIAL ENERGY[hartree] = -0.152698346651E+02 -0.149390428789E+02
+ KINETIC ENERGY [hartree] = 0.149849611992E+00 0.419437438188E+00
+ TEMPERATURE [K] = 31545.806 88298.473
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00032151 -15.2697758846 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00004390 -15.2697758983 -1.37E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999924406 0.0000075594
+ Core density on regular grids: 7.9999529754 -0.0000470246
+ Total charge density on r-space grids: -0.0000394652
+ Total charge density g-space grids: -0.0000394652
+
+ Overlap energy of the core charge distribution: 0.00001196081014
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.89604695080379
+ Hartree energy: 13.93156311595922
+ Exchange-correlation energy: -3.06506230964443
+
+ Total energy: -15.26977589830534
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269775911711125
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 115
+ TIME [fs] = 11.500000
+ CONSERVED QUANTITY [hartree] = -0.139347567899E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.328954496999E+02 -0.269378130160E+02
+ POTENTIAL ENERGY[hartree] = -0.152697759117E+02 -0.149419188183E+02
+ KINETIC ENERGY [hartree] = 0.146977113921E+00 0.417068217977E+00
+ TEMPERATURE [K] = 30941.098 87799.713
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00044151 -15.2697111114 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00006321 -15.2697111469 -3.55E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999923185 0.0000076815
+ Core density on regular grids: 7.9999531025 -0.0000468975
+ Total charge density on r-space grids: -0.0000392160
+ Total charge density g-space grids: -0.0000392160
+
+ Overlap energy of the core charge distribution: 0.00001114729676
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.89425532291213
+ Hartree energy: 13.93302294301939
+ Exchange-correlation energy: -3.06466494389942
+
+ Total energy: -15.26971114690521
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269711181177396
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 116
+ TIME [fs] = 11.600000
+ CONSERVED QUANTITY [hartree] = -0.139347566926E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.328800817228E+02 -0.269890394704E+02
+ POTENTIAL ENERGY[hartree] = -0.152697111812E+02 -0.149447446146E+02
+ KINETIC ENERGY [hartree] = 0.144170419069E+00 0.414715650745E+00
+ TEMPERATURE [K] = 30350.242 87304.459
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00055333 -15.2696421933 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008450 -15.2696422703 -7.70E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999922103 0.0000077897
+ Core density on regular grids: 7.9999529563 -0.0000470437
+ Total charge density on r-space grids: -0.0000392540
+ Total charge density g-space grids: -0.0000392540
+
+ Overlap energy of the core charge distribution: 0.00001039421173
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.89227977425772
+ Hartree energy: 13.93463521847260
+ Exchange-correlation energy: -3.06423204099272
+
+ Total energy: -15.26964227028474
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269642344544373
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 117
+ TIME [fs] = 11.700000
+ CONSERVED QUANTITY [hartree] = -0.139347579137E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.330728808983E+02 -0.270410381151E+02
+ POTENTIAL ENERGY[hartree] = -0.152696423445E+02 -0.149475215182E+02
+ KINETIC ENERGY [hartree] = 0.141427135635E+00 0.412379851471E+00
+ TEMPERATURE [K] = 29772.736 86812.735
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00060308 -15.2695670958 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00014446 -15.2695672498 -1.54E-07
+ 3 DIIS/Diag. 0.68E-04 0.0 0.00006339 -15.2695673171 -6.73E-08
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999921173 0.0000078827
+ Core density on regular grids: 7.9999525625 -0.0000474375
+ Total charge density on r-space grids: -0.0000395548
+ Total charge density g-space grids: -0.0000395548
+
+ Overlap energy of the core charge distribution: 0.00000969672367
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.89058742990143
+ Hartree energy: 13.93602261962709
+ Exchange-correlation energy: -3.06385144713907
+
+ Total energy: -15.26956731712096
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269567413011934
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 118
+ TIME [fs] = 11.800000
+ CONSERVED QUANTITY [hartree] = -0.139347579551E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.14
+ ENERGY DRIFT PER ATOM [K] = -0.330794207693E+02 -0.270922108494E+02
+ POTENTIAL ENERGY[hartree] = -0.152695674130E+02 -0.149502507207E+02
+ KINETIC ENERGY [hartree] = 0.138745007803E+00 0.410060912118E+00
+ TEMPERATURE [K] = 29208.104 86324.560
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00042898 -15.2694880183 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009370 -15.2694881139 -9.57E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999920441 0.0000079559
+ Core density on regular grids: 7.9999527239 -0.0000472761
+ Total charge density on r-space grids: -0.0000393201
+ Total charge density g-space grids: -0.0000393201
+
+ Overlap energy of the core charge distribution: 0.00000905041380
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.88874838737524
+ Hartree energy: 13.93753649490180
+ Exchange-correlation energy: -3.06344643040461
+
+ Total energy: -15.26948811394784
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269488205537773
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 119
+ TIME [fs] = 11.900000
+ CONSERVED QUANTITY [hartree] = -0.139347581629E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.331122262928E+02 -0.271427992145E+02
+ POTENTIAL ENERGY[hartree] = -0.152694882055E+02 -0.149529333887E+02
+ KINETIC ENERGY [hartree] = 0.136121911392E+00 0.407758903708E+00
+ TEMPERATURE [K] = 28655.899 85839.949
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00037613 -15.2694041788 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009942 -15.2694042978 -1.19E-07
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999919782 0.0000080218
+ Core density on regular grids: 7.9999527845 -0.0000472155
+ Total charge density on r-space grids: -0.0000391938
+ Total charge density g-space grids: -0.0000391938
+
+ Overlap energy of the core charge distribution: 0.00000845123883
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.88718160113304
+ Hartree energy: 13.93882808826394
+ Exchange-correlation energy: -3.06308682216143
+
+ Total energy: -15.26940429775968
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269404410113737
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 120
+ TIME [fs] = 12.000000
+ CONSERVED QUANTITY [hartree] = -0.139347577443E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.330461309136E+02 -0.271919936453E+02
+ POTENTIAL ENERGY[hartree] = -0.152694044101E+02 -0.149555706472E+02
+ KINETIC ENERGY [hartree] = 0.133555886194E+00 0.405473878562E+00
+ TEMPERATURE [K] = 28115.709 85358.914
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00055838 -15.2693172898 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00014870 -15.2693175432 -2.53E-07
+ 3 DIIS/Diag. 0.90E-04 0.0 0.00003315 -15.2693176526 -1.09E-07
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999919214 0.0000080786
+ Core density on regular grids: 7.9999526525 -0.0000473475
+ Total charge density on r-space grids: -0.0000392689
+ Total charge density g-space grids: -0.0000392689
+
+ Overlap energy of the core charge distribution: 0.00000789549638
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.88544339159310
+ Hartree energy: 13.94026795026115
+ Exchange-correlation energy: -3.06270127369658
+
+ Total energy: -15.26931765258001
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269317807732588
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 121
+ TIME [fs] = 12.100000
+ CONSERVED QUANTITY [hartree] = -0.139347580789E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.330989702880E+02 -0.272408116341E+02
+ POTENTIAL ENERGY[hartree] = -0.152693178077E+02 -0.149581635989E+02
+ KINETIC ENERGY [hartree] = 0.131045037952E+00 0.403205871615E+00
+ TEMPERATURE [K] = 27587.134 84881.461
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00043934 -15.2692270952 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00011723 -15.2692272531 -1.58E-07
+ 3 DIIS/Diag. 0.71E-04 0.0 0.00001701 -15.2692273213 -6.82E-08
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999919092 0.0000080908
+ Core density on regular grids: 7.9999525999 -0.0000474001
+ Total charge density on r-space grids: -0.0000393093
+ Total charge density g-space grids: -0.0000393093
+
+ Overlap energy of the core charge distribution: 0.00000737979514
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.88386135611360
+ Hartree energy: 13.94157982382583
+ Exchange-correlation energy: -3.06234026481234
+
+ Total energy: -15.26922732131184
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269227417952823
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 122
+ TIME [fs] = 12.200000
+ CONSERVED QUANTITY [hartree] = -0.139347578745E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.330666995290E+02 -0.272885648136E+02
+ POTENTIAL ENERGY[hartree] = -0.152692274180E+02 -0.149607133024E+02
+ KINETIC ENERGY [hartree] = 0.128587519331E+00 0.400954901514E+00
+ TEMPERATURE [K] = 27069.786 84407.595
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00020705 -15.2691341164 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00005468 -15.2691341521 -3.57E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999918934 0.0000081066
+ Core density on regular grids: 7.9999532759 -0.0000467241
+ Total charge density on r-space grids: -0.0000386174
+ Total charge density g-space grids: -0.0000386174
+
+ Overlap energy of the core charge distribution: 0.00000690102654
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.88224855371327
+ Hartree energy: 13.94292301716436
+ Exchange-correlation energy: -3.06197700775170
+
+ Total energy: -15.26913415208159
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269134185697041
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 123
+ TIME [fs] = 12.300000
+ CONSERVED QUANTITY [hartree] = -0.139347577167E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.330417788464E+02 -0.273353389114E+02
+ POTENTIAL ENERGY[hartree] = -0.152691341857E+02 -0.149632207892E+02
+ KINETIC ENERGY [hartree] = 0.126181657189E+00 0.398720972699E+00
+ TEMPERATURE [K] = 26563.312 83937.317
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00019321 -15.2690383184 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00005257 -15.2690383488 -3.05E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999918862 0.0000081138
+ Core density on regular grids: 7.9999532070 -0.0000467930
+ Total charge density on r-space grids: -0.0000386791
+ Total charge density g-space grids: -0.0000386791
+
+ Overlap energy of the core charge distribution: 0.00000645633985
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.88075743409477
+ Hartree energy: 13.94416634013553
+ Exchange-correlation energy: -3.06163296318173
+
+ Total energy: -15.26903834884566
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.269038377496141
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 124
+ TIME [fs] = 12.400000
+ CONSERVED QUANTITY [hartree] = -0.139347575306E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.330123903097E+02 -0.273811215840E+02
+ POTENTIAL ENERGY[hartree] = -0.152690383775E+02 -0.149656870601E+02
+ KINETIC ENERGY [hartree] = 0.123825877745E+00 0.396504076772E+00
+ TEMPERATURE [K] = 26067.382 83470.623
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00030214 -15.2689401598 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008241 -15.2689402322 -7.24E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999918802 0.0000081198
+ Core density on regular grids: 7.9999535103 -0.0000464897
+ Total charge density on r-space grids: -0.0000383700
+ Total charge density g-space grids: -0.0000383700
+
+ Overlap energy of the core charge distribution: 0.00000604311929
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.87921589860335
+ Hartree energy: 13.94545702180602
+ Exchange-correlation energy: -3.06128357949051
+
+ Total energy: -15.26894023219591
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268940300300567
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 125
+ TIME [fs] = 12.500000
+ CONSERVED QUANTITY [hartree] = -0.139347573474E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.329834638157E+02 -0.274259403218E+02
+ POTENTIAL ENERGY[hartree] = -0.152689403003E+02 -0.149681130860E+02
+ KINETIC ENERGY [hartree] = 0.121518651038E+00 0.394304193366E+00
+ TEMPERATURE [K] = 25581.673 83007.512
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00038870 -15.2688980416 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00011146 -15.2688981923 -1.51E-07
+ 3 DIIS/Diag. 0.68E-04 0.0 0.00005795 -15.2688982575 -6.52E-08
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999918901 0.0000081099
+ Core density on regular grids: 7.9999532707 -0.0000467293
+ Total charge density on r-space grids: -0.0000386194
+ Total charge density g-space grids: -0.0000386194
+
+ Overlap energy of the core charge distribution: 0.00000565896366
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.87781975396249
+ Hartree energy: 13.94658197056090
+ Exchange-correlation energy: -3.06097002473470
+
+ Total energy: -15.26889825748170
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268898349825793
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 126
+ TIME [fs] = 12.600000
+ CONSERVED QUANTITY [hartree] = -0.139348169514E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.423941922974E+02 -0.275447359724E+02
+ POTENTIAL ENERGY[hartree] = -0.152688983498E+02 -0.149705002706E+02
+ KINETIC ENERGY [hartree] = 0.119256899697E+00 0.392121278337E+00
+ TEMPERATURE [K] = 25105.537 82547.972
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00045852 -15.2687932798 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00026705 -15.2687933690 -8.91E-08
+ 3 DIIS/Diag. 0.51E-04 0.0 0.00016165 -15.2687934081 -3.91E-08
+ 4 DIIS/Diag. 0.23E-05 0.0 0.00000670 -15.2687934636 -5.55E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999919163 0.0000080837
+ Core density on regular grids: 7.9999528478 -0.0000471522
+ Total charge density on r-space grids: -0.0000390685
+ Total charge density g-space grids: -0.0000390685
+
+ Overlap energy of the core charge distribution: 0.00000530167217
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.87639028723791
+ Hartree energy: 13.94778579150871
+ Exchange-correlation energy: -3.06063922782646
+
+ Total energy: -15.26879346364174
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268793463642059
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 127
+ TIME [fs] = 12.700000
+ CONSERVED QUANTITY [hartree] = -0.139348168906E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.423845904456E+02 -0.276615852203E+02
+ POTENTIAL ENERGY[hartree] = -0.152687934636E+02 -0.149728490359E+02
+ KINETIC ENERGY [hartree] = 0.117039432896E+00 0.389955279554E+00
+ TEMPERATURE [K] = 24638.724 82091.994
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00031228 -15.2686872741 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00016624 -15.2686872932 -1.92E-08
+ 3 DIIS/Diag. 0.22E-04 0.0 0.00009681 -15.2686873019 -8.62E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999919384 0.0000080616
+ Core density on regular grids: 7.9999524210 -0.0000475790
+ Total charge density on r-space grids: -0.0000395174
+ Total charge density g-space grids: -0.0000395174
+
+ Overlap energy of the core charge distribution: 0.00000496921693
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.87500208472503
+ Hartree energy: 13.94895779222723
+ Exchange-correlation energy: -3.06031653179043
+
+ Total energy: -15.26868730185530
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268687314146320
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 128
+ TIME [fs] = 12.800000
+ CONSERVED QUANTITY [hartree] = -0.139348169040E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.423867064554E+02 -0.277766252299E+02
+ POTENTIAL ENERGY[hartree] = -0.152686873141E+02 -0.149751602725E+02
+ KINETIC ENERGY [hartree] = 0.114866674821E+00 0.387806149829E+00
+ TEMPERATURE [K] = 24181.323 81639.567
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00014763 -15.2685798065 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008488 -15.2685798080 -1.56E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999919672 0.0000080328
+ Core density on regular grids: 7.9999529934 -0.0000470066
+ Total charge density on r-space grids: -0.0000389738
+ Total charge density g-space grids: -0.0000389738
+
+ Overlap energy of the core charge distribution: 0.00000465973368
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.87364401714183
+ Hartree energy: 13.95010617937694
+ Exchange-correlation energy: -3.05999904804609
+
+ Total energy: -15.26857980802770
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268579809677087
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 129
+ TIME [fs] = 12.900000
+ CONSERVED QUANTITY [hartree] = -0.139348167113E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.423562799004E+02 -0.278896458087E+02
+ POTENTIAL ENERGY[hartree] = -0.152685798097E+02 -0.149774348425E+02
+ KINETIC ENERGY [hartree] = 0.112737372289E+00 0.385673833724E+00
+ TEMPERATURE [K] = 23733.069 81190.679
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00003434 -15.2684709205 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999920026 0.0000079974
+ Core density on regular grids: 7.9999529194 -0.0000470806
+ Total charge density on r-space grids: -0.0000390831
+ Total charge density g-space grids: -0.0000390831
+
+ Overlap energy of the core charge distribution: 0.00000437150769
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.87231051061581
+ Hartree energy: 13.95123525206050
+ Exchange-correlation energy: -3.05968543849677
+
+ Total energy: -15.26847092054683
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268470921482145
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 130
+ TIME [fs] = 13.000000
+ CONSERVED QUANTITY [hartree] = -0.139348161024E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.06 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.422601373922E+02 -0.280001880517E+02
+ POTENTIAL ENERGY[hartree] = -0.152684709215E+02 -0.149796735816E+02
+ KINETIC ENERGY [hartree] = 0.110650341834E+00 0.383558268402E+00
+ TEMPERATURE [K] = 23293.715 80745.318
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00010619 -15.2683616775 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00003392 -15.2683616890 -1.14E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999920451 0.0000079549
+ Core density on regular grids: 7.9999527565 -0.0000472435
+ Total charge density on r-space grids: -0.0000392886
+ Total charge density g-space grids: -0.0000392886
+
+ Overlap energy of the core charge distribution: 0.00000410296103
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.87103674043048
+ Hartree energy: 13.95232101197311
+ Exchange-correlation energy: -3.05938792808846
+
+ Total energy: -15.26836168895791
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268361699922904
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 131
+ TIME [fs] = 13.100000
+ CONSERVED QUANTITY [hartree] = -0.139348159762E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.422402137020E+02 -0.281088905376E+02
+ POTENTIAL ENERGY[hartree] = -0.152683616999E+02 -0.149818773077E+02
+ KINETIC ENERGY [hartree] = 0.108604441835E+00 0.381459384230E+00
+ TEMPERATURE [K] = 22863.020 80303.468
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00222621 -15.2681949218 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00125885 -15.2681953353 -4.14E-07
+ 3 DIIS/Diag. 0.41E-04 0.0 0.00074458 -15.2681955795 -2.44E-07
+ 4 DIIS/Diag. 0.91E-05 0.0 0.00001868 -15.2681959485 -3.69E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999921037 0.0000078963
+ Core density on regular grids: 7.9999529677 -0.0000470323
+ Total charge density on r-space grids: -0.0000391360
+ Total charge density g-space grids: -0.0000391360
+
+ Overlap energy of the core charge distribution: 0.00000385264103
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86986283590927
+ Hartree energy: 13.95344099686420
+ Exchange-correlation energy: -3.05916801772263
+
+ Total energy: -15.26819594854220
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268195948647644
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 132
+ TIME [fs] = 13.200000
+ CONSERVED QUANTITY [hartree] = -0.139347600583E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.334114921059E+02 -0.281490617616E+02
+ POTENTIAL ENERGY[hartree] = -0.152681959486E+02 -0.149840463883E+02
+ KINETIC ENERGY [hartree] = 0.106598524879E+00 0.379377104992E+00
+ TEMPERATURE [K] = 22440.741 79865.115
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00430473 -15.2680816560 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00249022 -15.2680831881 -1.53E-06
+ 3 DIIS/Diag. 0.41E-04 0.0 0.00148684 -15.2680841110 -9.23E-07
+ 4 DIIS/Diag. 0.20E-04 0.0 0.00001783 -15.2680855102 -1.40E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999921517 0.0000078483
+ Core density on regular grids: 7.9999530779 -0.0000469221
+ Total charge density on r-space grids: -0.0000390738
+ Total charge density g-space grids: -0.0000390738
+
+ Overlap energy of the core charge distribution: 0.00000361920974
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86866441013974
+ Hartree energy: 13.95446536872310
+ Exchange-correlation energy: -3.05888329200454
+
+ Total energy: -15.26808551016602
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.268085510497155
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 133
+ TIME [fs] = 13.300000
+ CONSERVED QUANTITY [hartree] = -0.139347600544E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.334108750908E+02 -0.281886242678E+02
+ POTENTIAL ENERGY[hartree] = -0.152680855105E+02 -0.149861820208E+02
+ KINETIC ENERGY [hartree] = 0.104631565562E+00 0.377311349057E+00
+ TEMPERATURE [K] = 22026.664 79430.239
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00303068 -15.2679727353 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00175380 -15.2679734887 -7.53E-07
+ 3 DIIS/Diag. 0.22E-04 0.0 0.00104796 -15.2679739434 -4.55E-07
+ 4 DIIS/Diag. 0.16E-04 0.0 0.00000525 -15.2679746325 -6.89E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999922057 0.0000077943
+ Core density on regular grids: 7.9999529010 -0.0000470990
+ Total charge density on r-space grids: -0.0000393047
+ Total charge density g-space grids: -0.0000393047
+
+ Overlap energy of the core charge distribution: 0.00000340143414
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86744167273839
+ Hartree energy: 13.95550736012326
+ Exchange-correlation energy: -3.05859145055179
+
+ Total energy: -15.26797463249006
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267974632572713
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 134
+ TIME [fs] = 13.400000
+ CONSERVED QUANTITY [hartree] = -0.139347600325E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.334074138313E+02 -0.282275704586E+02
+ POTENTIAL ENERGY[hartree] = -0.152679746326E+02 -0.149882849508E+02
+ KINETIC ENERGY [hartree] = 0.102702637846E+00 0.375262030316E+00
+ TEMPERATURE [K] = 21620.593 78998.824
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00100584 -15.2678631507 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00058461 -15.2678632324 -8.17E-08
+ 3 DIIS/Diag. 0.70E-05 0.0 0.00034827 -15.2678632815 -4.91E-08
+ 4 DIIS/Diag. 0.67E-05 0.0 0.00000046 -15.2678633555 -7.40E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999922760 0.0000077240
+ Core density on regular grids: 7.9999527139 -0.0000472861
+ Total charge density on r-space grids: -0.0000395621
+ Total charge density g-space grids: -0.0000395621
+
+ Overlap energy of the core charge distribution: 0.00000319817748
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86628653628303
+ Hartree energy: 13.95649717608534
+ Exchange-correlation energy: -3.05831464983064
+
+ Total energy: -15.26786335551885
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267863355516184
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 135
+ TIME [fs] = 13.500000
+ CONSERVED QUANTITY [hartree] = -0.139347599326E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.333916340803E+02 -0.282658227817E+02
+ POTENTIAL ENERGY[hartree] = -0.152678633555E+02 -0.149903559019E+02
+ KINETIC ENERGY [hartree] = 0.100810790969E+00 0.373229058173E+00
+ TEMPERATURE [K] = 21222.328 78570.850
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00045771 -15.2677542501 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00027448 -15.2677542650 -1.49E-08
+ 3 DIIS/Diag. 0.21E-05 0.0 0.00016580 -15.2677542740 -8.99E-09
+ 4 DIIS/Diag. 0.13E-05 0.0 0.00000755 -15.2677542876 -1.36E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999923518 0.0000076482
+ Core density on regular grids: 7.9999529791 -0.0000470209
+ Total charge density on r-space grids: -0.0000393727
+ Total charge density g-space grids: -0.0000393727
+
+ Overlap energy of the core charge distribution: 0.00000300839132
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86512573996994
+ Hartree energy: 13.95748380862964
+ Exchange-correlation energy: -3.05803122839949
+
+ Total energy: -15.26775428764265
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267754287603495
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 136
+ TIME [fs] = 13.600000
+ CONSERVED QUANTITY [hartree] = -0.139347623165E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.337680304616E+02 -0.283062801911E+02
+ POTENTIAL ENERGY[hartree] = -0.152677542876E+02 -0.149923955959E+02
+ KINETIC ENERGY [hartree] = 0.989550709023E-01 0.371212337678E+00
+ TEMPERATURE [K] = 20831.668 78146.297
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00087394 -15.2676424609 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00053616 -15.2676425112 -5.02E-08
+ 3 DIIS/Diag. 0.40E-05 0.0 0.00033150 -15.2676425416 -3.04E-08
+ 4 DIIS/Diag. 0.22E-05 0.0 0.00000132 -15.2676425878 -4.62E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999924358 0.0000075642
+ Core density on regular grids: 7.9999528694 -0.0000471306
+ Total charge density on r-space grids: -0.0000395664
+ Total charge density g-space grids: -0.0000395664
+
+ Overlap energy of the core charge distribution: 0.00000283110829
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86401202904898
+ Hartree energy: 13.95843990884108
+ Exchange-correlation energy: -3.05776174054909
+
+ Total energy: -15.26764258778480
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267642587780161
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 137
+ TIME [fs] = 13.700000
+ CONSERVED QUANTITY [hartree] = -0.139347622568E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.337586014450E+02 -0.283460781565E+02
+ POTENTIAL ENERGY[hartree] = -0.152676425878E+02 -0.149944046980E+02
+ KINETIC ENERGY [hartree] = 0.971346113373E-01 0.369211770333E+00
+ TEMPERATURE [K] = 20448.432 77725.145
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00059343 -15.2675307413 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00035500 -15.2675307649 -2.35E-08
+ 3 DIIS/Diag. 0.34E-05 0.0 0.00021914 -15.2675307791 -1.42E-08
+ 4 DIIS/Diag. 0.16E-05 0.0 0.00001349 -15.2675308005 -2.15E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999925267 0.0000074733
+ Core density on regular grids: 7.9999531258 -0.0000468742
+ Total charge density on r-space grids: -0.0000394009
+ Total charge density g-space grids: -0.0000394009
+
+ Overlap energy of the core charge distribution: 0.00000266543530
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86292421158677
+ Hartree energy: 13.95937641295314
+ Exchange-correlation energy: -3.05749847428114
+
+ Total energy: -15.26753080054000
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267530800482341
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 138
+ TIME [fs] = 13.800000
+ CONSERVED QUANTITY [hartree] = -0.139347621870E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.337475862955E+02 -0.283852195198E+02
+ POTENTIAL ENERGY[hartree] = -0.152675308005E+02 -0.149963838727E+02
+ KINETIC ENERGY [hartree] = 0.953486139354E-01 0.367227254707E+00
+ TEMPERATURE [K] = 20072.450 77307.371
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00017017 -15.2674190045 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00010141 -15.2674190068 -2.32E-09
+ 3 DIIS/Diag. 0.15E-05 0.0 0.00006071 -15.2674190082 -1.37E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999926243 0.0000073757
+ Core density on regular grids: 7.9999533801 -0.0000466199
+ Total charge density on r-space grids: -0.0000392442
+ Total charge density g-space grids: -0.0000392442
+
+ Overlap energy of the core charge distribution: 0.00000251054756
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86185863668122
+ Hartree energy: 13.96029503092300
+ Exchange-correlation energy: -3.05723957009125
+
+ Total energy: -15.26741900817354
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267419010205515
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 139
+ TIME [fs] = 13.900000
+ CONSERVED QUANTITY [hartree] = -0.139347621288E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.337383929810E+02 -0.284237315591E+02
+ POTENTIAL ENERGY[hartree] = -0.152674190102E+02 -0.149983337658E+02
+ KINETIC ENERGY [hartree] = 0.935962732755E-01 0.365258686495E+00
+ TEMPERATURE [K] = 19703.553 76892.955
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00006213 -15.2673075302 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999927265 0.0000072735
+ Core density on regular grids: 7.9999531692 -0.0000468308
+ Total charge density on r-space grids: -0.0000395572
+ Total charge density g-space grids: -0.0000395572
+
+ Overlap energy of the core charge distribution: 0.00000236568302
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.86082200886416
+ Hartree energy: 13.96118571740409
+ Exchange-correlation energy: -3.05698200589984
+
+ Total energy: -15.26730753018263
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267307531494977
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 140
+ TIME [fs] = 14.000000
+ CONSERVED QUANTITY [hartree] = -0.139347623432E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.07 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.337722452245E+02 -0.284619352281E+02
+ POTENTIAL ENERGY[hartree] = -0.152673075315E+02 -0.150002550070E+02
+ KINETIC ENERGY [hartree] = 0.918768129299E-01 0.363305958827E+00
+ TEMPERATURE [K] = 19341.579 76481.874
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00006748 -15.2671958422 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999928398 0.0000071602
+ Core density on regular grids: 7.9999529509 -0.0000470491
+ Total charge density on r-space grids: -0.0000398890
+ Total charge density g-space grids: -0.0000398890
+
+ Overlap energy of the core charge distribution: 0.00000223013731
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85985315172085
+ Hartree energy: 13.96203271620000
+ Exchange-correlation energy: -3.05674832404197
+
+ Total energy: -15.26719584221787
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267195842834633
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 141
+ TIME [fs] = 14.100000
+ CONSERVED QUANTITY [hartree] = -0.139347622634E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.06 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.337596382015E+02 -0.284995075896E+02
+ POTENTIAL ENERGY[hartree] = -0.152671958428E+02 -0.150021482044E+02
+ KINETIC ENERGY [hartree] = 0.901894843465E-01 0.361368962554E+00
+ TEMPERATURE [K] = 18986.368 76074.105
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00060680 -15.2670848588 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00036584 -15.2670848620 -3.15E-09
+ 3 DIIS/Diag. 0.33E-05 0.0 0.00021990 -15.2670848636 -1.63E-09
+ 4 DIIS/Diag. 0.15E-05 0.0 0.00000039 -15.2670848660 -2.42E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999929513 0.0000070487
+ Core density on regular grids: 7.9999530898 -0.0000469102
+ Total charge density on r-space grids: -0.0000398615
+ Total charge density g-space grids: -0.0000398615
+
+ Overlap energy of the core charge distribution: 0.00000210325908
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85882018475346
+ Hartree energy: 13.96292149542045
+ Exchange-correlation energy: -3.05649303323460
+
+ Total energy: -15.26708486603568
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.267084866034885
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 142
+ TIME [fs] = 14.200000
+ CONSERVED QUANTITY [hartree] = -0.139347627724E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.338400106193E+02 -0.285371167659E+02
+ POTENTIAL ENERGY[hartree] = -0.152670848660E+02 -0.150040139555E+02
+ KINETIC ENERGY [hartree] = 0.885335658703E-01 0.359447586521E+00
+ TEMPERATURE [K] = 18637.770 75669.623
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00113107 -15.2669734492 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00068019 -15.2669734535 -4.24E-09
+ 3 DIIS/Diag. 0.30E-05 0.0 0.00040845 -15.2669734558 -2.34E-09
+ 4 DIIS/Diag. 0.11E-05 0.0 0.00000056 -15.2669734593 -3.50E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999930708 0.0000069292
+ Core density on regular grids: 7.9999536016 -0.0000463984
+ Total charge density on r-space grids: -0.0000394692
+ Total charge density g-space grids: -0.0000394692
+
+ Overlap energy of the core charge distribution: 0.00000198444579
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85785365410745
+ Hartree energy: 13.96376021902705
+ Exchange-correlation energy: -3.05625370064530
+
+ Total energy: -15.26697345929907
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266973459299605
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 143
+ TIME [fs] = 14.300000
+ CONSERVED QUANTITY [hartree] = -0.139347626974E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.338281745383E+02 -0.285741171699E+02
+ POTENTIAL ENERGY[hartree] = -0.152669734593E+02 -0.150058528332E+02
+ KINETIC ENERGY [hartree] = 0.869083597535E-01 0.357541717802E+00
+ TEMPERATURE [K] = 18295.638 75268.407
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00084935 -15.2668622369 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00051073 -15.2668622388 -1.88E-09
+ 3 DIIS/Diag. 0.18E-05 0.0 0.00030680 -15.2668622399 -1.06E-09
+ 4 DIIS/Diag. 0.82E-06 0.0 0.00000043 -15.2668622414 -1.58E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999932053 0.0000067947
+ Core density on regular grids: 7.9999538412 -0.0000461588
+ Total charge density on r-space grids: -0.0000393641
+ Total charge density g-space grids: -0.0000393641
+
+ Overlap energy of the core charge distribution: 0.00000187313980
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85690786241952
+ Hartree energy: 13.96458239546045
+ Exchange-correlation energy: -3.05601875621354
+
+ Total energy: -15.26686224142784
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266862241428086
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 144
+ TIME [fs] = 14.400000
+ CONSERVED QUANTITY [hartree] = -0.139347626300E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.338175286357E+02 -0.286105297495E+02
+ POTENTIAL ENERGY[hartree] = -0.152668622414E+02 -0.150076653985E+02
+ KINETIC ENERGY [hartree] = 0.853131938030E-01 0.355651241941E+00
+ TEMPERATURE [K] = 17959.829 74870.430
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00100797 -15.2667520745 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00060103 -15.2667520771 -2.62E-09
+ 3 DIIS/Diag. 0.33E-06 0.0 0.00036048 -15.2667520787 -1.57E-09
+ 4 DIIS/Diag. 0.28E-06 0.0 0.00000031 -15.2667520810 -2.36E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999933359 0.0000066641
+ Core density on regular grids: 7.9999537132 -0.0000462868
+ Total charge density on r-space grids: -0.0000396227
+ Total charge density g-space grids: -0.0000396227
+
+ Overlap energy of the core charge distribution: 0.00000176882481
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85598521368573
+ Hartree energy: 13.96538494901341
+ Exchange-correlation energy: -3.05578839630145
+
+ Total energy: -15.26675208101156
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266752081011601
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 145
+ TIME [fs] = 14.500000
+ CONSERVED QUANTITY [hartree] = -0.139347634292E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339437021685E+02 -0.286473102490E+02
+ POTENTIAL ENERGY[hartree] = -0.152667520810E+02 -0.150094522032E+02
+ KINETIC ENERGY [hartree] = 0.837474057830E-01 0.353776043071E+00
+ TEMPERATURE [K] = 17630.205 74475.670
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00224741 -15.2666414044 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00134947 -15.2666414166 -1.22E-08
+ 3 DIIS/Diag. 0.17E-06 0.0 0.00081043 -15.2666414239 -7.30E-09
+ 4 DIIS/Diag. 0.20E-06 0.0 0.00000053 -15.2666414349 -1.10E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999934682 0.0000065318
+ Core density on regular grids: 7.9999530324 -0.0000469676
+ Total charge density on r-space grids: -0.0000404358
+ Total charge density g-space grids: -0.0000404358
+
+ Overlap energy of the core charge distribution: 0.00000167102265
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85508187262353
+ Hartree energy: 13.96617278774574
+ Exchange-correlation energy: -3.05556215003330
+
+ Total energy: -15.26664143487546
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266641434875481
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 146
+ TIME [fs] = 14.600000
+ CONSERVED QUANTITY [hartree] = -0.139347635367E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339606851871E+02 -0.286837032280E+02
+ POTENTIAL ENERGY[hartree] = -0.152666414349E+02 -0.150112137733E+02
+ KINETIC ENERGY [hartree] = 0.822103647669E-01 0.351916004178E+00
+ TEMPERATURE [K] = 17306.633 74084.102
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00168765 -15.2665308143 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00101363 -15.2665308207 -6.38E-09
+ 3 DIIS/Diag. 0.33E-06 0.0 0.00060893 -15.2665308245 -3.83E-09
+ 4 DIIS/Diag. 0.18E-06 0.0 0.00000050 -15.2665308303 -5.74E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999936033 0.0000063967
+ Core density on regular grids: 7.9999531770 -0.0000468230
+ Total charge density on r-space grids: -0.0000404262
+ Total charge density g-space grids: -0.0000404262
+
+ Overlap energy of the core charge distribution: 0.00000157929021
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85419956545523
+ Hartree energy: 13.96694383396333
+ Exchange-correlation energy: -3.05534019274074
+
+ Total energy: -15.26653083026604
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266530830266060
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 147
+ TIME [fs] = 14.700000
+ CONSERVED QUANTITY [hartree] = -0.139347634578E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339482228702E+02 -0.287195162868E+02
+ POTENTIAL ENERGY[hartree] = -0.152665308303E+02 -0.150129506240E+02
+ KINETIC ENERGY [hartree] = 0.807014711448E-01 0.350071007355E+00
+ TEMPERATURE [K] = 16988.986 73695.699
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00056393 -15.2664204525 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00033851 -15.2664204534 -8.08E-10
+ 3 DIIS/Diag. 0.15E-06 0.0 0.00020324 -15.2664204538 -4.85E-10
+ 4 DIIS/Diag. 0.86E-07 0.0 0.00000009 -15.2664204546 -7.28E-10
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999937407 0.0000062593
+ Core density on regular grids: 7.9999527705 -0.0000472295
+ Total charge density on r-space grids: -0.0000409703
+ Total charge density g-space grids: -0.0000409703
+
+ Overlap energy of the core charge distribution: 0.00000149321675
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85333700192381
+ Hartree energy: 13.96769904421508
+ Exchange-correlation energy: -3.05512237768749
+
+ Total energy: -15.26642045456591
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266420454565907
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 148
+ TIME [fs] = 14.800000
+ CONSERVED QUANTITY [hartree] = -0.139347633722E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339347048674E+02 -0.287547540475E+02
+ POTENTIAL ENERGY[hartree] = -0.152664204546E+02 -0.150146632580E+02
+ KINETIC ENERGY [hartree] = 0.792201333098E-01 0.348240933882E+00
+ TEMPERATURE [K] = 16677.140 73310.439
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00010758 -15.2663103347 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00006473 -15.2663103347 -2.81E-11
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999938761 0.0000061239
+ Core density on regular grids: 7.9999529144 -0.0000470856
+ Total charge density on r-space grids: -0.0000409617
+ Total charge density g-space grids: -0.0000409617
+
+ Overlap energy of the core charge distribution: 0.00000141242141
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85249313638763
+ Hartree energy: 13.96843909405792
+ Exchange-correlation energy: -3.05490836132140
+
+ Total energy: -15.26631033468851
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266310334729081
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 149
+ TIME [fs] = 14.900000
+ CONSERVED QUANTITY [hartree] = -0.139347633031E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339238044760E+02 -0.287894456611E+02
+ POTENTIAL ENERGY[hartree] = -0.152663103347E+02 -0.150163521646E+02
+ KINETIC ENERGY [hartree] = 0.777657770694E-01 0.346425664373E+00
+ TEMPERATURE [K] = 16370.974 72928.295
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00002256 -15.2662005333 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999940164 0.0000059836
+ Core density on regular grids: 7.9999524972 -0.0000475028
+ Total charge density on r-space grids: -0.0000415191
+ Total charge density g-space grids: -0.0000415191
+
+ Overlap energy of the core charge distribution: 0.00000133655082
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85166500903208
+ Hartree energy: 13.96916631876506
+ Exchange-correlation energy: -3.05469758137711
+
+ Total energy: -15.26620053326323
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266200533279568
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 150
+ TIME [fs] = 15.000000
+ CONSERVED QUANTITY [hartree] = -0.139347633124E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.07 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339252610762E+02 -0.288236844305E+02
+ POTENTIAL ENERGY[hartree] = -0.152662005333E+02 -0.150180178204E+02
+ KINETIC ENERGY [hartree] = 0.763378453839E-01 0.344625078913E+00
+ TEMPERATURE [K] = 16070.371 72549.242
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00002141 -15.2660909142 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999941569 0.0000058431
+ Core density on regular grids: 7.9999525432 -0.0000474568
+ Total charge density on r-space grids: -0.0000416137
+ Total charge density g-space grids: -0.0000416137
+
+ Overlap energy of the core charge distribution: 0.00000126527707
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85086958539691
+ Hartree energy: 13.96986778403659
+ Exchange-correlation energy: -3.05449393263731
+
+ Total energy: -15.26609091416080
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.266090914177063
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 151
+ TIME [fs] = 15.100000
+ CONSERVED QUANTITY [hartree] = -0.139347632665E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339180284232E+02 -0.288574218080E+02
+ POTENTIAL ENERGY[hartree] = -0.152660909142E+02 -0.150196606885E+02
+ KINETIC ENERGY [hartree] = 0.749357964365E-01 0.342839057175E+00
+ TEMPERATURE [K] = 15775.216 72173.255
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00005329 -15.2659816724 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999942973 0.0000057027
+ Core density on regular grids: 7.9999525896 -0.0000474104
+ Total charge density on r-space grids: -0.0000417077
+ Total charge density g-space grids: -0.0000417077
+
+ Overlap energy of the core charge distribution: 0.00000119829572
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.85002596510974
+ Hartree energy: 13.97060630676317
+ Exchange-correlation energy: -3.05427952632980
+
+ Total energy: -15.26598167239524
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265981672305410
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 152
+ TIME [fs] = 15.200000
+ CONSERVED QUANTITY [hartree] = -0.139347633649E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339335619468E+02 -0.288908174668E+02
+ POTENTIAL ENERGY[hartree] = -0.152659816723E+02 -0.150212812213E+02
+ KINETIC ENERGY [hartree] = 0.735591044915E-01 0.341067478539E+00
+ TEMPERATURE [K] = 15485.400 71800.309
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00023207 -15.2658724876 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00002223 -15.2658724893 -1.66E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999944368 0.0000055632
+ Core density on regular grids: 7.9999530126 -0.0000469874
+ Total charge density on r-space grids: -0.0000414242
+ Total charge density g-space grids: -0.0000414242
+
+ Overlap energy of the core charge distribution: 0.00000113532400
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84932485592969
+ Hartree energy: 13.97123339273345
+ Exchange-correlation energy: -3.05409625702162
+
+ Total energy: -15.26587248926855
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265872491240422
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 153
+ TIME [fs] = 15.300000
+ CONSERVED QUANTITY [hartree] = -0.139347632989E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339231292505E+02 -0.289237083935E+02
+ POTENTIAL ENERGY[hartree] = -0.152658724912E+02 -0.150228798571E+02
+ KINETIC ENERGY [hartree] = 0.722072570325E-01 0.339310222189E+00
+ TEMPERATURE [K] = 15200.814 71430.377
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00033906 -15.2657635509 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00003140 -15.2657635545 -3.57E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999945745 0.0000054255
+ Core density on regular grids: 7.9999532513 -0.0000467487
+ Total charge density on r-space grids: -0.0000413232
+ Total charge density g-space grids: -0.0000413232
+
+ Overlap energy of the core charge distribution: 0.00000107609921
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84852246380983
+ Hartree energy: 13.97193904205101
+ Exchange-correlation energy: -3.05389052022826
+
+ Total energy: -15.26576355450229
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265763558742247
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 154
+ TIME [fs] = 15.400000
+ CONSERVED QUANTITY [hartree] = -0.139347632642E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339176597221E+02 -0.289561366488E+02
+ POTENTIAL ENERGY[hartree] = -0.152657635587E+02 -0.150244570240E+02
+ KINETIC ENERGY [hartree] = 0.708797568586E-01 0.337567167219E+00
+ TEMPERATURE [K] = 14921.354 71063.436
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00033894 -15.2656548081 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00003134 -15.2656548120 -3.87E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999947086 0.0000052914
+ Core density on regular grids: 7.9999529391 -0.0000470609
+ Total charge density on r-space grids: -0.0000417694
+ Total charge density g-space grids: -0.0000417694
+
+ Overlap energy of the core charge distribution: 0.00000102037714
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84784247639179
+ Hartree energy: 13.97254905418739
+ Exchange-correlation energy: -3.05371174669255
+
+ Total energy: -15.26565481197029
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265654816502954
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 155
+ TIME [fs] = 15.500000
+ CONSERVED QUANTITY [hartree] = -0.139347632132E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339095986341E+02 -0.289880944681E+02
+ POTENTIAL ENERGY[hartree] = -0.152656548165E+02 -0.150260131387E+02
+ KINETIC ENERGY [hartree] = 0.695761192214E-01 0.335838192716E+00
+ TEMPERATURE [K] = 14646.916 70699.458
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00035466 -15.2655462420 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00003181 -15.2655462466 -4.68E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999948429 0.0000051571
+ Core density on regular grids: 7.9999530034 -0.0000469966
+ Total charge density on r-space grids: -0.0000418395
+ Total charge density g-space grids: -0.0000418395
+
+ Overlap energy of the core charge distribution: 0.00000096793077
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84706446548729
+ Hartree energy: 13.97323487818909
+ Exchange-correlation energy: -3.05351094200209
+
+ Total energy: -15.26554624662899
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265546252020403
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 156
+ TIME [fs] = 15.600000
+ CONSERVED QUANTITY [hartree] = -0.139347631435E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.338985960250E+02 -0.290195720422E+02
+ POTENTIAL ENERGY[hartree] = -0.152655462520E+02 -0.150275486074E+02
+ KINETIC ENERGY [hartree] = 0.682958734817E-01 0.334123177849E+00
+ TEMPERATURE [K] = 14377.404 70338.419
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00034634 -15.2654379327 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00003039 -15.2654379384 -5.76E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999949739 0.0000050261
+ Core density on regular grids: 7.9999530737 -0.0000469263
+ Total charge density on r-space grids: -0.0000419002
+ Total charge density g-space grids: -0.0000419002
+
+ Overlap energy of the core charge distribution: 0.00000091854889
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84641486880606
+ Hartree energy: 13.97382089743604
+ Exchange-correlation energy: -3.05333900698986
+
+ Total energy: -15.26543793843294
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265437944826374
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 157
+ TIME [fs] = 15.700000
+ CONSERVED QUANTITY [hartree] = -0.139347631482E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.338993361990E+02 -0.290506533425E+02
+ POTENTIAL ENERGY[hartree] = -0.152654379448E+02 -0.150290638261E+02
+ KINETIC ENERGY [hartree] = 0.670385589799E-01 0.332422001933E+00
+ TEMPERATURE [K] = 14112.718 69980.294
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00036817 -15.2653297677 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00003126 -15.2653297762 -8.45E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999951015 0.0000048985
+ Core density on regular grids: 7.9999529652 -0.0000470348
+ Total charge density on r-space grids: -0.0000421364
+ Total charge density g-space grids: -0.0000421364
+
+ Overlap energy of the core charge distribution: 0.00000087203499
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84567102771318
+ Hartree energy: 13.97447894985756
+ Exchange-correlation energy: -3.05314500955602
+
+ Total energy: -15.26532977618435
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265329785248392
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 158
+ TIME [fs] = 15.800000
+ CONSERVED QUANTITY [hartree] = -0.139347631296E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.338964072491E+02 -0.290813226711E+02
+ POTENTIAL ENERGY[hartree] = -0.152653297852E+02 -0.150305591803E+02
+ KINETIC ENERGY [hartree] = 0.658037289159E-01 0.330734544509E+00
+ TEMPERATURE [K] = 13852.766 69625.056
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00035608 -15.2652217529 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00002941 -15.2652217663 -1.34E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999952256 0.0000047744
+ Core density on regular grids: 7.9999526805 -0.0000473195
+ Total charge density on r-space grids: -0.0000425450
+ Total charge density g-space grids: -0.0000425450
+
+ Overlap energy of the core charge distribution: 0.00000082820613
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84504654906486
+ Hartree energy: 13.97504568352838
+ Exchange-correlation energy: -3.05297921082047
+
+ Total energy: -15.26522176625517
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265221779902571
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 159
+ TIME [fs] = 15.900000
+ CONSERVED QUANTITY [hartree] = -0.139347631085E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.338930733310E+02 -0.291115852538E+02
+ POTENTIAL ENERGY[hartree] = -0.152652217799E+02 -0.150320350457E+02
+ KINETIC ENERGY [hartree] = 0.645909462596E-01 0.329060685400E+00
+ TEMPERATURE [K] = 13597.456 69272.681
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00037053 -15.2651141756 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00004783 -15.2651141993 -2.37E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999953456 0.0000046544
+ Core density on regular grids: 7.9999527659 -0.0000472341
+ Total charge density on r-space grids: -0.0000425797
+ Total charge density g-space grids: -0.0000425797
+
+ Overlap energy of the core charge distribution: 0.00000078689198
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84434160783155
+ Hartree energy: 13.97567155524894
+ Exchange-correlation energy: -3.05279253308023
+
+ Total energy: -15.26511419934183
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265114222878637
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 160
+ TIME [fs] = 16.000000
+ CONSERVED QUANTITY [hartree] = -0.139347633910E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339376829704E+02 -0.291417483646E+02
+ POTENTIAL ENERGY[hartree] = -0.152651142229E+02 -0.150334917906E+02
+ KINETIC ENERGY [hartree] = 0.633997870453E-01 0.327400304785E+00
+ TEMPERATURE [K] = 13346.697 68923.144
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00035155 -15.2650063379 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00006527 -15.2650063833 -4.54E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999954632 0.0000045368
+ Core density on regular grids: 7.9999527584 -0.0000472416
+ Total charge density on r-space grids: -0.0000427048
+ Total charge density g-space grids: -0.0000427048
+
+ Overlap energy of the core charge distribution: 0.00000074793385
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84373141060668
+ Hartree energy: 13.97622846358085
+ Exchange-correlation energy: -3.05263138923686
+
+ Total energy: -15.26500638334954
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.265006427243076
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 161
+ TIME [fs] = 16.100000
+ CONSERVED QUANTITY [hartree] = -0.139347633063E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339242998479E+02 -0.291714536533E+02
+ POTENTIAL ENERGY[hartree] = -0.152650064272E+02 -0.150349297697E+02
+ KINETIC ENERGY [hartree] = 0.622298340381E-01 0.325753283228E+00
+ TEMPERATURE [K] = 13100.403 68576.419
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00036012 -15.2648989398 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00010927 -15.2648990310 -9.12E-08
+ 3 DIIS/Diag. 0.57E-04 0.0 0.00003888 -15.2648990707 -3.98E-08
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999955907 0.0000044093
+ Core density on regular grids: 7.9999525712 -0.0000474288
+ Total charge density on r-space grids: -0.0000430194
+ Total charge density g-space grids: -0.0000430194
+
+ Overlap energy of the core charge distribution: 0.00000071118388
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84308537400407
+ Hartree energy: 13.97680685368724
+ Exchange-correlation energy: -3.05245639338302
+
+ Total energy: -15.26489907074189
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264899127254571
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 162
+ TIME [fs] = 16.200000
+ CONSERVED QUANTITY [hartree] = -0.139347636085E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339720237458E+02 -0.292010868020E+02
+ POTENTIAL ENERGY[hartree] = -0.152648991273E+02 -0.150363493336E+02
+ KINETIC ENERGY [hartree] = 0.610806759964E-01 0.324119501702E+00
+ TEMPERATURE [K] = 12858.486 68232.481
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00029941 -15.2647917294 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00013013 -15.2647917872 -5.78E-08
+ 3 DIIS/Diag. 0.46E-04 0.0 0.00006467 -15.2647918126 -2.54E-08
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999956954 0.0000043046
+ Core density on regular grids: 7.9999527548 -0.0000472452
+ Total charge density on r-space grids: -0.0000429406
+ Total charge density g-space grids: -0.0000429406
+
+ Overlap energy of the core charge distribution: 0.00000067650423
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84245928619603
+ Hartree energy: 13.97737244193384
+ Exchange-correlation energy: -3.05228860101595
+
+ Total energy: -15.26479181261590
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264791848734545
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 163
+ TIME [fs] = 16.300000
+ CONSERVED QUANTITY [hartree] = -0.139347638313E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.340071907080E+02 -0.292305721020E+02
+ POTENTIAL ENERGY[hartree] = -0.152647918487E+02 -0.150377508214E+02
+ KINETIC ENERGY [hartree] = 0.599519236607E-01 0.322498841714E+00
+ TEMPERATURE [K] = 12620.865 67891.305
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00018101 -15.2646843522 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009085 -15.2646843657 -1.35E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999957964 0.0000042036
+ Core density on regular grids: 7.9999529436 -0.0000470564
+ Total charge density on r-space grids: -0.0000428528
+ Total charge density g-space grids: -0.0000428528
+
+ Overlap energy of the core charge distribution: 0.00000064376635
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84186296950751
+ Hartree energy: 13.97791560890715
+ Exchange-correlation energy: -3.05212797161217
+
+ Total energy: -15.26468436566521
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264684378949790
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 164
+ TIME [fs] = 16.400000
+ CONSERVED QUANTITY [hartree] = -0.139347637691E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.339973789303E+02 -0.292596379973E+02
+ POTENTIAL ENERGY[hartree] = -0.152646843789E+02 -0.150391345626E+02
+ KINETIC ENERGY [hartree] = 0.588431969611E-01 0.320891185343E+00
+ TEMPERATURE [K] = 12387.460 67552.867
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00045585 -15.2645782095 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00025601 -15.2645782332 -2.36E-08
+ 3 DIIS/Diag. 0.23E-04 0.0 0.00014770 -15.2645782454 -1.22E-08
+ 4 DIIS/Diag. 0.12E-05 0.0 0.00000666 -15.2645782634 -1.80E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999958900 0.0000041100
+ Core density on regular grids: 7.9999524853 -0.0000475147
+ Total charge density on r-space grids: -0.0000434047
+ Total charge density g-space grids: -0.0000434047
+
+ Overlap energy of the core charge distribution: 0.00000061285033
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84125585274749
+ Hartree energy: 13.97846257624286
+ Exchange-correlation energy: -3.05196168896419
+
+ Total energy: -15.26457826335757
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264578263337695
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 165
+ TIME [fs] = 16.500000
+ CONSERVED QUANTITY [hartree] = -0.139347650050E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.341925104814E+02 -0.292895341942E+02
+ POTENTIAL ENERGY[hartree] = -0.152645782633E+02 -0.150405008881E+02
+ KINETIC ENERGY [hartree] = 0.577540945167E-01 0.319296415096E+00
+ TEMPERATURE [K] = 12158.186 67217.142
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00082375 -15.2644711489 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00047895 -15.2644712012 -5.23E-08
+ 3 DIIS/Diag. 0.22E-04 0.0 0.00028309 -15.2644712312 -3.00E-08
+ 4 DIIS/Diag. 0.26E-05 0.0 0.00000744 -15.2644712764 -4.52E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999959797 0.0000040203
+ Core density on regular grids: 7.9999525768 -0.0000474232
+ Total charge density on r-space grids: -0.0000434029
+ Total charge density g-space grids: -0.0000434029
+
+ Overlap energy of the core charge distribution: 0.00000058364427
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84067640131058
+ Hartree energy: 13.97899152620786
+ Exchange-correlation energy: -3.05180417133806
+
+ Total energy: -15.26447127640942
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264471276372710
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 166
+ TIME [fs] = 16.600000
+ CONSERVED QUANTITY [hartree] = -0.139347653253E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.342430788329E+02 -0.293193748245E+02
+ POTENTIAL ENERGY[hartree] = -0.152644712764E+02 -0.150418501073E+02
+ KINETIC ENERGY [hartree] = 0.566842489618E-01 0.317714414095E+00
+ TEMPERATURE [K] = 11932.966 66884.105
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00056442 -15.2643639413 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00032938 -15.2643639642 -2.29E-08
+ 3 DIIS/Diag. 0.13E-04 0.0 0.00019499 -15.2643639775 -1.33E-08
+ 4 DIIS/Diag. 0.24E-05 0.0 0.00001037 -15.2643639975 -2.00E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999960638 0.0000039362
+ Core density on regular grids: 7.9999523010 -0.0000476990
+ Total charge density on r-space grids: -0.0000437628
+ Total charge density g-space grids: -0.0000437628
+
+ Overlap energy of the core charge distribution: 0.00000055604370
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.84010896406671
+ Hartree energy: 13.97951203331874
+ Exchange-correlation energy: -3.05164993466492
+
+ Total energy: -15.26436399746984
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264363997412328
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 167
+ TIME [fs] = 16.700000
+ CONSERVED QUANTITY [hartree] = -0.139347652941E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.18 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.342381557932E+02 -0.293488286028E+02
+ POTENTIAL ENERGY[hartree] = -0.152643639974E+02 -0.150431825258E+02
+ KINETIC ENERGY [hartree] = 0.556333276298E-01 0.316145066272E+00
+ TEMPERATURE [K] = 11711.730 66553.731
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00015808 -15.2642567734 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009116 -15.2642567758 -2.44E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999961396 0.0000038604
+ Core density on regular grids: 7.9999524884 -0.0000475116
+ Total charge density on r-space grids: -0.0000436512
+ Total charge density g-space grids: -0.0000436512
+
+ Overlap energy of the core charge distribution: 0.00000052995106
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83955053338527
+ Hartree energy: 13.98002582811596
+ Exchange-correlation energy: -3.05149805102002
+
+ Total energy: -15.26425677580178
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264256779183629
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 168
+ TIME [fs] = 16.800000
+ CONSERVED QUANTITY [hartree] = -0.139347652715E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.342345908803E+02 -0.293779105211E+02
+ POTENTIAL ENERGY[hartree] = -0.152642567792E+02 -0.150444984440E+02
+ KINETIC ENERGY [hartree] = 0.546009825455E-01 0.314588256250E+00
+ TEMPERATURE [K] = 11494.404 66225.997
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00006533 -15.2641497028 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999962139 0.0000037861
+ Core density on regular grids: 7.9999525828 -0.0000474172
+ Total charge density on r-space grids: -0.0000436311
+ Total charge density g-space grids: -0.0000436311
+
+ Overlap energy of the core charge distribution: 0.00000050527523
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83900908742921
+ Hartree energy: 13.98052224420177
+ Exchange-correlation energy: -3.05134592350040
+
+ Total energy: -15.26414970282825
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264149705117454
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 169
+ TIME [fs] = 16.900000
+ CONSERVED QUANTITY [hartree] = -0.139347653494E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.07 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.342468803174E+02 -0.294067209933E+02
+ POTENTIAL ENERGY[hartree] = -0.152641497051E+02 -0.150457981556E+02
+ KINETIC ENERGY [hartree] = 0.535868718127E-01 0.313043869360E+00
+ TEMPERATURE [K] = 11280.917 65900.878
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00009378 -15.2640425285 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999962790 0.0000037210
+ Core density on regular grids: 7.9999524921 -0.0000475079
+ Total charge density on r-space grids: -0.0000437868
+ Total charge density g-space grids: -0.0000437868
+
+ Overlap energy of the core charge distribution: 0.00000048193102
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83851207695396
+ Hartree energy: 13.98099044711846
+ Exchange-correlation energy: -3.05120991829752
+
+ Total energy: -15.26404252852815
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.264042531593770
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 170
+ TIME [fs] = 17.000000
+ CONSERVED QUANTITY [hartree] = -0.139347652901E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.07 0.13
+ ENERGY DRIFT PER ATOM [K] = -0.342375227518E+02 -0.294351374742E+02
+ POTENTIAL ENERGY[hartree] = -0.152640425316E+02 -0.150470819460E+02
+ KINETIC ENERGY [hartree] = 0.525906626444E-01 0.311511791673E+00
+ TEMPERATURE [K] = 11071.199 65578.351
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00023345 -15.2639353484 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00007449 -15.2639353698 -2.14E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999963433 0.0000036567
+ Core density on regular grids: 7.9999521184 -0.0000478816
+ Total charge density on r-space grids: -0.0000442249
+ Total charge density g-space grids: -0.0000442249
+
+ Overlap energy of the core charge distribution: 0.00000045983882
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83793933847429
+ Hartree energy: 13.98151454876326
+ Exchange-correlation energy: -3.05105410065504
+
+ Total energy: -15.26393536981273
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263935390503146
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 171
+ TIME [fs] = 17.100000
+ CONSERVED QUANTITY [hartree] = -0.139347652331E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.342285173374E+02 -0.294631689354E+02
+ POTENTIAL ENERGY[hartree] = -0.152639353905E+02 -0.150483500948E+02
+ KINETIC ENERGY [hartree] = 0.516120274616E-01 0.309991910011E+00
+ TEMPERATURE [K] = 10865.180 65258.391
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00035142 -15.2638283368 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00010674 -15.2638283909 -5.41E-08
+ 3 DIIS/Diag. 0.54E-04 0.0 0.00002340 -15.2638284144 -2.35E-08
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999963984 0.0000036016
+ Core density on regular grids: 7.9999521097 -0.0000478903
+ Total charge density on r-space grids: -0.0000442887
+ Total charge density g-space grids: -0.0000442887
+
+ Overlap energy of the core charge distribution: 0.00000043892419
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83745407581242
+ Hartree energy: 13.98196992510795
+ Exchange-correlation energy: -3.05091723800062
+
+ Total energy: -15.26382841439013
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263828447703746
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 172
+ TIME [fs] = 17.200000
+ CONSERVED QUANTITY [hartree] = -0.139347653499E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.11 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.342469706504E+02 -0.294909817361E+02
+ POTENTIAL ENERGY[hartree] = -0.152638284477E+02 -0.150496028760E+02
+ KINETIC ENERGY [hartree] = 0.506506466074E-01 0.308484111968E+00
+ TEMPERATURE [K] = 10662.793 64940.975
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00027073 -15.2637212902 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008143 -15.2637213232 -3.29E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999964508 0.0000035492
+ Core density on regular grids: 7.9999525607 -0.0000474393
+ Total charge density on r-space grids: -0.0000438900
+ Total charge density g-space grids: -0.0000438900
+
+ Overlap energy of the core charge distribution: 0.00000041911746
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83692962978100
+ Hartree energy: 13.98245758560558
+ Exchange-correlation energy: -3.05077334142481
+
+ Total energy: -15.26372132315484
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263721354356107
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 173
+ TIME [fs] = 17.300000
+ CONSERVED QUANTITY [hartree] = -0.139347652930E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.342379865734E+02 -0.295184210704E+02
+ POTENTIAL ENERGY[hartree] = -0.152637213544E+02 -0.150508405550E+02
+ KINETIC ENERGY [hartree] = 0.497062111242E-01 0.306988285952E+00
+ TEMPERATURE [K] = 10463.974 64626.079
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00029379 -15.2636142006 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008705 -15.2636142415 -4.09E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999964943 0.0000035057
+ Core density on regular grids: 7.9999528306 -0.0000471694
+ Total charge density on r-space grids: -0.0000436636
+ Total charge density g-space grids: -0.0000436636
+
+ Overlap energy of the core charge distribution: 0.00000040035348
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83648172287991
+ Hartree energy: 13.98288263373276
+ Exchange-correlation energy: -3.05064338222836
+
+ Total energy: -15.26361424149628
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263614280011776
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 174
+ TIME [fs] = 17.400000
+ CONSERVED QUANTITY [hartree] = -0.139347652328E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.342284693663E+02 -0.295454903135E+02
+ POTENTIAL ENERGY[hartree] = -0.152636142800E+02 -0.150520633925E+02
+ KINETIC ENERGY [hartree] = 0.487784181229E-01 0.305504321194E+00
+ TEMPERATURE [K] = 10268.659 64313.680
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00297134 -15.2634475687 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00177019 -15.2634479815 -4.13E-07
+ 3 DIIS/Diag. 0.64E-04 0.0 0.00106856 -15.2634482153 -2.34E-07
+ 4 DIIS/Diag. 0.86E-05 0.0 0.00001266 -15.2634485639 -3.49E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999965345 0.0000034655
+ Core density on regular grids: 7.9999527251 -0.0000472749
+ Total charge density on r-space grids: -0.0000438094
+ Total charge density g-space grids: -0.0000438094
+
+ Overlap energy of the core charge distribution: 0.00000038257122
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83614965431987
+ Hartree energy: 13.98333161197606
+ Exchange-correlation energy: -3.05059459657497
+
+ Total energy: -15.26344856394189
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263448563952554
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 175
+ TIME [fs] = 17.500000
+ CONSERVED QUANTITY [hartree] = -0.139347064279E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.249439211474E+02 -0.295191956325E+02
+ POTENTIAL ENERGY[hartree] = -0.152634485640E+02 -0.150532713078E+02
+ KINETIC ENERGY [hartree] = 0.478670509897E-01 0.304032108221E+00
+ TEMPERATURE [K] = 10076.801 64003.755
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00599796 -15.2633383696 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00355985 -15.2633397427 -1.37E-06
+ 3 DIIS/Diag. 0.43E-04 0.0 0.00214165 -15.2633405594 -8.17E-07
+ 4 DIIS/Diag. 0.17E-04 0.0 0.00002009 -15.2633417872 -1.23E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999965687 0.0000034313
+ Core density on regular grids: 7.9999530758 -0.0000469242
+ Total charge density on r-space grids: -0.0000434929
+ Total charge density g-space grids: -0.0000434929
+
+ Overlap energy of the core charge distribution: 0.00000036571353
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83570526604441
+ Hartree energy: 13.98375499542170
+ Exchange-correlation energy: -3.05046679817686
+
+ Total energy: -15.26334178723129
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263341787285896
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 176
+ TIME [fs] = 17.600000
+ CONSERVED QUANTITY [hartree] = -0.139347064613E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.249491944092E+02 -0.294932297165E+02
+ POTENTIAL ENERGY[hartree] = -0.152633417873E+02 -0.150544648901E+02
+ KINETIC ENERGY [hartree] = 0.469718155156E-01 0.302571538377E+00
+ TEMPERATURE [K] = 9888.339 63696.281
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00432773 -15.2632332160 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00255736 -15.2632339085 -6.92E-07
+ 3 DIIS/Diag. 0.21E-04 0.0 0.00153631 -15.2632343229 -4.14E-07
+ 4 DIIS/Diag. 0.13E-04 0.0 0.00001767 -15.2632349466 -6.24E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999965992 0.0000034008
+ Core density on regular grids: 7.9999530658 -0.0000469342
+ Total charge density on r-space grids: -0.0000435334
+ Total charge density g-space grids: -0.0000435334
+
+ Overlap energy of the core charge distribution: 0.00000034972690
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83522063308279
+ Hartree energy: 13.98421132819937
+ Exchange-correlation energy: -3.05033164135690
+
+ Total energy: -15.26323494658191
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263234946596896
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 177
+ TIME [fs] = 17.700000
+ CONSERVED QUANTITY [hartree] = -0.139347064071E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.249406428541E+02 -0.294675088868E+02
+ POTENTIAL ENERGY[hartree] = -0.152632349466E+02 -0.150556443819E+02
+ KINETIC ENERGY [hartree] = 0.460923476408E-01 0.301122503401E+00
+ TEMPERATURE [K] = 9703.197 63391.235
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00153112 -15.2631279166 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00089858 -15.2631280024 -8.58E-08
+ 3 DIIS/Diag. 0.32E-05 0.0 0.00053959 -15.2631280539 -5.15E-08
+ 4 DIIS/Diag. 0.40E-05 0.0 0.00000340 -15.2631281314 -7.75E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999966246 0.0000033754
+ Core density on regular grids: 7.9999528721 -0.0000471279
+ Total charge density on r-space grids: -0.0000437525
+ Total charge density g-space grids: -0.0000437525
+
+ Overlap energy of the core charge distribution: 0.00000033456119
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83478012563081
+ Hartree energy: 13.98463214910013
+ Exchange-correlation energy: -3.05020512449618
+
+ Total energy: -15.26312813143810
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.263128131422809
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 178
+ TIME [fs] = 17.800000
+ CONSERVED QUANTITY [hartree] = -0.139347063525E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.249320187773E+02 -0.294420286052E+02
+ POTENTIAL ENERGY[hartree] = -0.152631281314E+02 -0.150568100209E+02
+ KINETIC ENERGY [hartree] = 0.452283689836E-01 0.299684895904E+00
+ TEMPERATURE [K] = 9521.315 63088.595
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00022187 -15.2629958303 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00012779 -15.2629958329 -2.57E-09
+ 3 DIIS/Diag. 0.37E-05 0.0 0.00007680 -15.2629958343 -1.47E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999966377 0.0000033623
+ Core density on regular grids: 7.9999530439 -0.0000469561
+ Total charge density on r-space grids: -0.0000435938
+ Total charge density g-space grids: -0.0000435938
+
+ Overlap energy of the core charge distribution: 0.00000032016940
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83433235373620
+ Hartree energy: 13.98507732911371
+ Exchange-correlation energy: -3.05007022111072
+
+ Total energy: -15.26299583432547
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262995836519243
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 179
+ TIME [fs] = 17.900000
+ CONSERVED QUANTITY [hartree] = -0.139346803514E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.208267752672E+02 -0.293938986983E+02
+ POTENTIAL ENERGY[hartree] = -0.152629958365E+02 -0.150579618970E+02
+ KINETIC ENERGY [hartree] = 0.443800407580E-01 0.298258611797E+00
+ TEMPERATURE [K] = 9342.728 62788.339
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00033192 -15.2628900503 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00019641 -15.2628900517 -1.37E-09
+ 3 DIIS/Diag. 0.36E-05 0.0 0.00011790 -15.2628900524 -7.53E-10
+ 4 DIIS/Diag. 0.12E-05 0.0 0.00000215 -15.2628900535 -1.11E-09
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999966534 0.0000033466
+ Core density on regular grids: 7.9999531237 -0.0000468763
+ Total charge density on r-space grids: -0.0000435298
+ Total charge density g-space grids: -0.0000435298
+
+ Overlap energy of the core charge distribution: 0.00000030650733
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83389546040490
+ Hartree energy: 13.98549698963835
+ Exchange-correlation energy: -3.04994719386015
+
+ Total energy: -15.26289005354363
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262890053543661
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 180
+ TIME [fs] = 18.000000
+ CONSERVED QUANTITY [hartree] = -0.139346804117E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.208362916630E+02 -0.293463564370E+02
+ POTENTIAL ENERGY[hartree] = -0.152628900535E+02 -0.150591003868E+02
+ KINETIC ENERGY [hartree] = 0.435470685879E-01 0.296843547668E+00
+ TEMPERATURE [K] = 9167.374 62490.444
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00025848 -15.2627841738 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00015161 -15.2627841745 -6.59E-10
+ 3 DIIS/Diag. 0.16E-05 0.0 0.00009091 -15.2627841748 -3.74E-10
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999966654 0.0000033346
+ Core density on regular grids: 7.9999532144 -0.0000467856
+ Total charge density on r-space grids: -0.0000434510
+ Total charge density g-space grids: -0.0000434510
+
+ Overlap energy of the core charge distribution: 0.00000029353367
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83347401408318
+ Hartree energy: 13.98590265090228
+ Exchange-correlation energy: -3.04982551712683
+
+ Total energy: -15.26278417484177
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262784175397076
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 181
+ TIME [fs] = 18.100000
+ CONSERVED QUANTITY [hartree] = -0.139346803679E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.208293880655E+02 -0.292993013631E+02
+ POTENTIAL ENERGY[hartree] = -0.152627841754E+02 -0.150602257116E+02
+ KINETIC ENERGY [hartree] = 0.427287411018E-01 0.295439598460E+00
+ TEMPERATURE [K] = 8995.102 62194.890
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00007853 -15.2626783114 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999966719 0.0000033281
+ Core density on regular grids: 7.9999533017 -0.0000466983
+ Total charge density on r-space grids: -0.0000433702
+ Total charge density g-space grids: -0.0000433702
+
+ Overlap energy of the core charge distribution: 0.00000028120965
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83303087580379
+ Hartree energy: 13.98632569897252
+ Exchange-correlation energy: -3.04969955116691
+
+ Total energy: -15.26267831141503
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262678311534817
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 182
+ TIME [fs] = 18.200000
+ CONSERVED QUANTITY [hartree] = -0.139346803196E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.07 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.208217615571E+02 -0.292527214741E+02
+ POTENTIAL ENERGY[hartree] = -0.152626783115E+02 -0.150613380885E+02
+ KINETIC ENERGY [hartree] = 0.419248068239E-01 0.294046660045E+00
+ TEMPERATURE [K] = 8825.861 61901.654
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00012432 -15.2625725758 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00001387 -15.2625725763 -4.83E-10
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999966753 0.0000033247
+ Core density on regular grids: 7.9999532078 -0.0000467922
+ Total charge density on r-space grids: -0.0000434676
+ Total charge density g-space grids: -0.0000434676
+
+ Overlap energy of the core charge distribution: 0.00000026949889
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83266364272303
+ Hartree energy: 13.98668930341740
+ Exchange-correlation energy: -3.04959017570185
+
+ Total energy: -15.26257257629659
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262572576872998
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 183
+ TIME [fs] = 18.300000
+ CONSERVED QUANTITY [hartree] = -0.139346803712E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.208299041065E+02 -0.292066951497E+02
+ POTENTIAL ENERGY[hartree] = -0.152625725769E+02 -0.150624377305E+02
+ KINETIC ENERGY [hartree] = 0.411350189715E-01 0.292664629219E+00
+ TEMPERATURE [K] = 8659.597 61610.713
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00018410 -15.2624669530 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00002559 -15.2624669541 -1.14E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999966782 0.0000033218
+ Core density on regular grids: 7.9999528349 -0.0000471651
+ Total charge density on r-space grids: -0.0000438434
+ Total charge density g-space grids: -0.0000438434
+
+ Overlap energy of the core charge distribution: 0.00000025836724
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83224143193304
+ Hartree energy: 13.98709577960181
+ Exchange-correlation energy: -3.04946880781626
+
+ Total energy: -15.26246695414823
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262466955508653
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 184
+ TIME [fs] = 18.400000
+ CONSERVED QUANTITY [hartree] = -0.139346804940E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.208492897816E+02 -0.291612744683E+02
+ POTENTIAL ENERGY[hartree] = -0.152624669555E+02 -0.150635248459E+02
+ KINETIC ENERGY [hartree] = 0.403591372086E-01 0.291293403719E+00
+ TEMPERATURE [K] = 8496.262 61322.048
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00017759 -15.2623637279 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00004628 -15.2623637315 -3.60E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999966708 0.0000033292
+ Core density on regular grids: 7.9999527393 -0.0000472607
+ Total charge density on r-space grids: -0.0000439315
+ Total charge density g-space grids: -0.0000439315
+
+ Overlap energy of the core charge distribution: 0.00000024778261
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83187705931620
+ Hartree energy: 13.98745432350080
+ Exchange-correlation energy: -3.04935974583542
+
+ Total energy: -15.26236373146989
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262363736482373
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 185
+ TIME [fs] = 18.500000
+ CONSERVED QUANTITY [hartree] = -0.139346829724E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.212405973768E+02 -0.291184599976E+02
+ POTENTIAL ENERGY[hartree] = -0.152623637365E+02 -0.150645996507E+02
+ KINETIC ENERGY [hartree] = 0.395969171748E-01 0.289932882170E+00
+ TEMPERATURE [K] = 8335.802 61035.636
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00017615 -15.2622580399 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00010092 -15.2622580501 -1.02E-08
+ 3 DIIS/Diag. 0.53E-05 0.0 0.00006162 -15.2622580561 -6.00E-09
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999966620 0.0000033380
+ Core density on regular grids: 7.9999529234 -0.0000470766
+ Total charge density on r-space grids: -0.0000437386
+ Total charge density g-space grids: -0.0000437386
+
+ Overlap energy of the core charge distribution: 0.00000023771486
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83149011453108
+ Hartree energy: 13.98783195208017
+ Exchange-correlation energy: -3.04924474418619
+
+ Total energy: -15.26225805609415
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262258065125881
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 186
+ TIME [fs] = 18.600000
+ CONSERVED QUANTITY [hartree] = -0.139346829386E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.10 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.212352675114E+02 -0.290760772423E+02
+ POTENTIAL ENERGY[hartree] = -0.152622580651E+02 -0.150656623303E+02
+ KINETIC ENERGY [hartree] = 0.388481269928E-01 0.288582964132E+00
+ TEMPERATURE [K] = 8178.169 60751.456
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00011694 -15.2621524673 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00007089 -15.2621524723 -5.02E-09
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999966492 0.0000033508
+ Core density on regular grids: 7.9999531108 -0.0000468892
+ Total charge density on r-space grids: -0.0000435384
+ Total charge density g-space grids: -0.0000435384
+
+ Overlap energy of the core charge distribution: 0.00000022813567
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83111194304993
+ Hartree energy: 13.98820731612098
+ Exchange-correlation energy: -3.04913634336062
+
+ Total energy: -15.26215247228810
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262152479558960
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 187
+ TIME [fs] = 18.700000
+ CONSERVED QUANTITY [hartree] = -0.139346829074E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.212303297556E+02 -0.290341213734E+02
+ POTENTIAL ENERGY[hartree] = -0.152621524796E+02 -0.150667130798E+02
+ KINETIC ENERGY [hartree] = 0.381125489445E-01 0.287243550147E+00
+ TEMPERATURE [K] = 8023.318 60469.487
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00008074 -15.2620469827 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999966286 0.0000033714
+ Core density on regular grids: 7.9999529293 -0.0000470707
+ Total charge density on r-space grids: -0.0000436993
+ Total charge density g-space grids: -0.0000436993
+
+ Overlap energy of the core charge distribution: 0.00000021901842
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83066639035197
+ Hartree energy: 13.98862811561318
+ Exchange-correlation energy: -3.04900609143032
+
+ Total energy: -15.26204698268082
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.262046984067133
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 188
+ TIME [fs] = 18.800000
+ CONSERVED QUANTITY [hartree] = -0.139346828655E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.06 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.212237241488E+02 -0.289925767073E+02
+ POTENTIAL ENERGY[hartree] = -0.152620469841E+02 -0.150677520899E+02
+ KINETIC ENERGY [hartree] = 0.373899628380E-01 0.285914541704E+00
+ TEMPERATURE [K] = 7871.202 60189.709
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00040975 -15.2619415890 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00004452 -15.2619415991 -1.02E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999966085 0.0000033915
+ Core density on regular grids: 7.9999530251 -0.0000469749
+ Total charge density on r-space grids: -0.0000435835
+ Total charge density g-space grids: -0.0000435835
+
+ Overlap energy of the core charge distribution: 0.00000021033805
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.83041815263513
+ Hartree energy: 13.98890248647369
+ Exchange-correlation energy: -3.04892683234329
+
+ Total energy: -15.26194159913049
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261941610053174
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 189
+ TIME [fs] = 18.900000
+ CONSERVED QUANTITY [hartree] = -0.139346828295E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.212180425838E+02 -0.289514416061E+02
+ POTENTIAL ENERGY[hartree] = -0.152619416101E+02 -0.150687795477E+02
+ KINETIC ENERGY [hartree] = 0.366801498113E-01 0.284595841217E+00
+ TEMPERATURE [K] = 7721.774 59912.101
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00057919 -15.2618363343 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00006287 -15.2618363585 -2.42E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999965865 0.0000034135
+ Core density on regular grids: 7.9999532104 -0.0000467896
+ Total charge density on r-space grids: -0.0000433761
+ Total charge density g-space grids: -0.0000433761
+
+ Overlap energy of the core charge distribution: 0.00000020207102
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82998696036752
+ Hartree energy: 13.98931542425959
+ Exchange-correlation energy: -3.04880332899544
+
+ Total energy: -15.26183635853138
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261836383856238
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 190
+ TIME [fs] = 19.000000
+ CONSERVED QUANTITY [hartree] = -0.139346828087E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.212147504734E+02 -0.289107221791E+02
+ POTENTIAL ENERGY[hartree] = -0.152618363839E+02 -0.150697956363E+02
+ KINETIC ENERGY [hartree] = 0.359828966868E-01 0.283287352036E+00
+ TEMPERATURE [K] = 7574.991 59636.643
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00058909 -15.2617312133 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008223 -15.2617312541 -4.08E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999965600 0.0000034400
+ Core density on regular grids: 7.9999531134 -0.0000468866
+ Total charge density on r-space grids: -0.0000434466
+ Total charge density g-space grids: -0.0000434466
+
+ Overlap energy of the core charge distribution: 0.00000019419517
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82974473012435
+ Hartree energy: 13.98958110323258
+ Exchange-correlation energy: -3.04872166541444
+
+ Total energy: -15.26173125409641
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261731294925664
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 191
+ TIME [fs] = 19.100000
+ CONSERVED QUANTITY [hartree] = -0.139346827745E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.212093563691E+02 -0.288704008921E+02
+ POTENTIAL ENERGY[hartree] = -0.152617312949E+02 -0.150708005350E+02
+ KINETIC ENERGY [hartree] = 0.352979946539E-01 0.281988978437E+00
+ TEMPERATURE [K] = 7430.808 59363.314
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00058538 -15.2616262318 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00011030 -15.2616263074 -7.56E-08
+ 3 DIIS/Diag. 0.61E-04 0.0 0.00002091 -15.2616263406 -3.32E-08
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -7.9999965321 0.0000034679
+ Core density on regular grids: 7.9999525521 -0.0000474479
+ Total charge density on r-space grids: -0.0000439800
+ Total charge density g-space grids: -0.0000439800
+
+ Overlap energy of the core charge distribution: 0.00000018668964
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82934543651970
+ Hartree energy: 13.98997123404195
+ Exchange-correlation energy: -3.04860758160452
+
+ Total energy: -15.26162634058729
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261626387848274
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 192
+ TIME [fs] = 19.200000
+ CONSERVED QUANTITY [hartree] = -0.139346827530E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.212059538843E+02 -0.288304818973E+02
+ POTENTIAL ENERGY[hartree] = -0.152616263878E+02 -0.150717944197E+02
+ KINETIC ENERGY [hartree] = 0.346252391234E-01 0.280700625628E+00
+ TEMPERATURE [K] = 7289.182 59092.094
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00034720 -15.2615215799 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00008727 -15.2615216255 -4.55E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999965001 0.0000034999
+ Core density on regular grids: 7.9999526360 -0.0000473640
+ Total charge density on r-space grids: -0.0000438640
+ Total charge density g-space grids: -0.0000438640
+
+ Overlap energy of the core charge distribution: 0.00000017953478
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82906077516319
+ Hartree energy: 13.99026890913985
+ Exchange-correlation energy: -3.04851587305869
+
+ Total energy: -15.26152162545494
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261521668989833
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 193
+ TIME [fs] = 19.300000
+ CONSERVED QUANTITY [hartree] = -0.139346827303E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.09 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.212023680574E+02 -0.287909579914E+02
+ POTENTIAL ENERGY[hartree] = -0.152615216690E+02 -0.150727774624E+02
+ KINETIC ENERGY [hartree] = 0.339644303732E-01 0.279422199746E+00
+ TEMPERATURE [K] = 7150.071 58822.964
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00034539 -15.2614170333 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00009773 -15.2614170923 -5.89E-08
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -7.9999964692 0.0000035308
+ Core density on regular grids: 7.9999526269 -0.0000473731
+ Total charge density on r-space grids: -0.0000438424
+ Total charge density g-space grids: -0.0000438424
+
+ Overlap energy of the core charge distribution: 0.00000017271210
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82866496668136
+ Hartree energy: 13.99065821063600
+ Exchange-correlation energy: -3.04840482606606
+
+ Total energy: -15.26141709227067
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261417147974647
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 194
+ TIME [fs] = 19.400000
+ CONSERVED QUANTITY [hartree] = -0.139346826954E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.08 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.211968659705E+02 -0.287518131871E+02
+ POTENTIAL ENERGY[hartree] = -0.152614171480E+02 -0.150737498319E+02
+ KINETIC ENERGY [hartree] = 0.333153724587E-01 0.278153607853E+00
+ TEMPERATURE [K] = 7013.433 58555.905
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00049353 -15.2613051770 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00029141 -15.2613053002 -1.23E-07
+ 3 DIIS/Diag. 0.82E-04 0.0 0.00017862 -15.2613053536 -5.34E-08
+ 4 DIIS/Diag. 0.12E-05 0.0 0.00000621 -15.2613054293 -7.57E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999964300 0.0000035700
+ Core density on regular grids: 7.9999522511 -0.0000477489
+ Total charge density on r-space grids: -0.0000441789
+ Total charge density g-space grids: -0.0000441789
+
+ Overlap energy of the core charge distribution: 0.00000016620417
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82842147752208
+ Hartree energy: 13.99092604033164
+ Exchange-correlation energy: -3.04831749711624
+
+ Total energy: -15.26130542929242
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261305429288869
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 195
+ TIME [fs] = 19.500000
+ CONSERVED QUANTITY [hartree] = -0.139346752951E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.13 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.200284593638E+02 -0.287070780393E+02
+ POTENTIAL ENERGY[hartree] = -0.152613054293E+02 -0.150747116555E+02
+ KINETIC ENERGY [hartree] = 0.326778103646E-01 0.276894757609E+00
+ TEMPERATURE [K] = 6879.216 58290.896
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00130444 -15.2611858796 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00079302 -15.2611862028 -3.23E-07
+ 3 DIIS/Diag. 0.64E-04 0.0 0.00048605 -15.2611863849 -1.82E-07
+ 4 DIIS/Diag. 0.72E-05 0.0 0.00001078 -15.2611866579 -2.73E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999963974 0.0000036026
+ Core density on regular grids: 7.9999522449 -0.0000477551
+ Total charge density on r-space grids: -0.0000441526
+ Total charge density g-space grids: -0.0000441526
+
+ Overlap energy of the core charge distribution: 0.00000015999458
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82823637531668
+ Hartree energy: 13.99117973219777
+ Exchange-correlation energy: -3.04826730912933
+
+ Total energy: -15.26118665785437
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261186657922867
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 196
+ TIME [fs] = 19.600000
+ CONSERVED QUANTITY [hartree] = -0.139346606640E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.15 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.177183938877E+02 -0.286510133243E+02
+ POTENTIAL ENERGY[hartree] = -0.152611866579E+02 -0.150756630586E+02
+ KINETIC ENERGY [hartree] = 0.320515455407E-01 0.275645557547E+00
+ TEMPERATURE [K] = 6747.377 58027.919
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00258680 -15.2610802961 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00157612 -15.2610812744 -9.78E-07
+ 3 DIIS/Diag. 0.28E-04 0.0 0.00096664 -15.2610818636 -5.89E-07
+ 4 DIIS/Diag. 0.14E-04 0.0 0.00000847 -15.2610827560 -8.92E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999963564 0.0000036436
+ Core density on regular grids: 7.9999525151 -0.0000474849
+ Total charge density on r-space grids: -0.0000438413
+ Total charge density g-space grids: -0.0000438413
+
+ Overlap energy of the core charge distribution: 0.00000015406786
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82793919198432
+ Hartree energy: 13.99149135390763
+ Exchange-correlation energy: -3.04817783976891
+
+ Total energy: -15.26108275604316
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.261082756207262
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 197
+ TIME [fs] = 19.700000
+ CONSERVED QUANTITY [hartree] = -0.139346606410E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.14 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.177147523368E+02 -0.285954993091E+02
+ POTENTIAL ENERGY[hartree] = -0.152610827562E+02 -0.150766042753E+02
+ KINETIC ENERGY [hartree] = 0.314364551881E-01 0.274405917434E+00
+ TEMPERATURE [K] = 6617.890 57766.955
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00180557 -15.2609780193 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00110058 -15.2609784953 -4.76E-07
+ 3 DIIS/Diag. 0.11E-04 0.0 0.00067468 -15.2609787829 -2.88E-07
+ 4 DIIS/Diag. 0.11E-04 0.0 0.00000129 -15.2609792184 -4.36E-07
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999963130 0.0000036870
+ Core density on regular grids: 7.9999522299 -0.0000477701
+ Total charge density on r-space grids: -0.0000440831
+ Total charge density g-space grids: -0.0000440831
+
+ Overlap energy of the core charge distribution: 0.00000014840941
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82763689379650
+ Hartree energy: 13.99180123049279
+ Exchange-correlation energy: -3.04808187487039
+
+ Total energy: -15.26097921840576
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.260979218383298
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 198
+ TIME [fs] = 19.800000
+ CONSERVED QUANTITY [hartree] = -0.139346606876E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.177221167612E+02 -0.285405832356E+02
+ POTENTIAL ENERGY[hartree] = -0.152609792184E+02 -0.150775354619E+02
+ KINETIC ENERGY [hartree] = 0.308323681546E-01 0.273175747993E+00
+ TEMPERATURE [K] = 6490.720 57507.984
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00055728 -15.2608758019 -1.53E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00033941 -15.2608758536 -5.17E-08
+ 3 DIIS/Diag. 0.52E-05 0.0 0.00020808 -15.2608758846 -3.10E-08
+ 4 DIIS/Diag. 0.47E-05 0.0 0.00000122 -15.2608759313 -4.66E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9999962677 0.0000037323
+ Core density on regular grids: 7.9999522198 -0.0000477802
+ Total charge density on r-space grids: -0.0000440479
+ Total charge density g-space grids: -0.0000440479
+
+ Overlap energy of the core charge distribution: 0.00000014300545
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82734519643849
+ Hartree energy: 13.99210732806355
+ Exchange-correlation energy: -3.04799298252986
+
+ Total energy: -15.26087593125644
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.260875931249565
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 199
+ TIME [fs] = 19.900000
+ CONSERVED QUANTITY [hartree] = -0.139346606699E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.12 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.177193157540E+02 -0.284862050071E+02
+ POTENTIAL ENERGY[hartree] = -0.152608759312E+02 -0.150784567708E+02
+ KINETIC ENERGY [hartree] = 0.302391045992E-01 0.271954960840E+00
+ TEMPERATURE [K] = 6365.828 57250.988
+ *******************************************************************************
+
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 30
+ Number of independent orbital functions: 30
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00009763 -15.2607729689 -1.53E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9999962163 0.0000037837
+ Core density on regular grids: 7.9999520238 -0.0000479762
+ Total charge density on r-space grids: -0.0000441924
+ Total charge density g-space grids: -0.0000441924
+
+ Overlap energy of the core charge distribution: 0.00000013784299
+ Self energy of the core charge distribution: -34.03233561623406
+ Core Hamiltonian energy: 7.82704751293331
+ Hartree energy: 13.99242254152941
+ Exchange-correlation energy: -3.04790754495229
+
+ Total energy: -15.26077296888064
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -15.260772974129427
+
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVT
+ STEP NUMBER = 200
+ TIME [fs] = 20.000000
+ CONSERVED QUANTITY [hartree] = -0.139346606464E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 0.06 0.12
+ ENERGY DRIFT PER ATOM [K] = -0.177156074251E+02 -0.284323520192E+02
+ POTENTIAL ENERGY[hartree] = -0.152607729741E+02 -0.150793683518E+02
+ KINETIC ENERGY [hartree] = 0.296564875244E-01 0.270743468474E+00
+ TEMPERATURE [K] = 6243.178 56995.949
+ *******************************************************************************
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 6466 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 6466 0 0.0
+ flops 13 x 4 x 13 1068080 0 0.0
+ flops 17 x 4 x 13 1396720 0 0.0
+ flops 13 x 4 x 17 1396720 0 0.0
+ flops 13 x 13 x 4 1489904 0 0.0
+ flops 17 x 4 x 17 1826480 0 0.0
+ flops 13 x 17 x 4 1948336 0 0.0
+ flops 17 x 17 x 4 2547824 0 0.0
+ flops total 11674064 0 0.0
+ marketing flops 13622400
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 990 0.001 5. 6.48
+ MP_Allreduce 17962 0.010 16. 28.57
+ MP_Sync 4 0.000
+ MP_Alltoall 33779 0.022 1266. 1954.37
+ MP_Wait 45408 0.014
+ MP_ISend 15136 0.020 2311. 1786.17
+ MP_IRecv 15136 0.009 2311. 4002.52
+ MP_Memory 42248 0.026
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Kolafa, J.
+ JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
+ Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
+ http://dx.doi.org/10.1002/jcc.10385
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ NOSE, S. JOURNAL OF CHEMICAL PHYSICS, 81 (1), 511-519 (1984).
+ A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS
+ METHODS.
+ http://dx.doi.org/10.1063/1.447334
+
+
+ NOSE, S. MOLECULAR PHYSICS, 52 (2), 255-268 (1984).
+ A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE.
+ http://dx.doi.org/10.1080/00268978400101201
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.002 0.002 24.425 24.425
+ qs_mol_dyn_low 1 2.0 0.007 0.007 24.361 24.361
+ qs_forces 201 4.0 0.009 0.009 23.821 23.821
+ velocity_verlet 200 3.0 0.043 0.043 23.509 23.509
+ qs_energies_scf 201 5.0 0.007 0.007 19.523 19.523
+ scf_env_do_scf 201 6.0 0.006 0.006 15.654 15.654
+ scf_env_do_scf_inner_loop 701 7.0 0.063 0.063 15.647 15.647
+ rebuild_ks_matrix 902 8.3 0.002 0.002 11.304 11.304
+ qs_ks_build_kohn_sham_matrix 902 9.3 0.053 0.053 11.302 11.302
+ sum_up_and_integrate 902 10.3 0.027 0.027 9.699 9.699
+ integrate_v_rspace 902 11.3 9.075 9.075 9.671 9.671
+ qs_ks_update_qs_env 701 8.0 0.004 0.004 8.393 8.393
+ qs_rho_update_rho 902 8.2 0.004 0.004 7.786 7.786
+ calculate_rho_elec 902 9.2 6.964 6.964 7.782 7.782
+ qs_ks_update_qs_env_forces 201 5.0 0.001 0.001 2.932 2.932
+ init_scf_run 201 6.0 0.011 0.011 2.430 2.430
+ scf_env_initial_rho_setup 201 7.0 0.004 0.004 2.382 2.382
+ wfi_extrapolate 201 8.0 0.008 0.008 2.366 2.366
+ fft_wrap_pw1pw2 9221 11.9 0.039 0.039 1.428 1.428
+ build_core_hamiltonian_matrix_ 201 5.0 0.004 0.004 1.351 1.351
+ fft_wrap_pw1pw2_30 3809 12.4 0.115 0.115 1.225 1.225
+ qs_energies_init_hamiltonians 201 6.0 0.002 0.002 1.179 1.179
+ qs_vxc_create 902 10.3 0.010 0.010 0.881 0.881
+ xc_vxc_pw_create 902 11.3 0.092 0.092 0.871 0.871
+ density_rs2pw 902 10.2 0.012 0.012 0.803 0.803
+ dbcsr_mm_cannon_multiply 1892 10.4 0.068 0.068 0.802 0.802
+ xc_rho_set_and_dset_create 902 12.3 0.015 0.015 0.777 0.777
+ cp_dbcsr_plus_fm_fm_t_native 1102 9.0 0.018 0.018 0.773 0.773
+ build_core_hamiltonian_matrix 201 7.0 0.005 0.005 0.752 0.752
+ xc_functional_eval 902 13.3 0.734 0.734 0.734 0.734
+ fft3d_s 9222 13.9 0.715 0.715 0.727 0.727
+ calculate_dm_sparse 901 8.2 0.003 0.003 0.604 0.604
+ potential_pw2rs 902 12.3 0.013 0.013 0.503 0.503
+ build_overlap_matrix 402 7.0 0.479 0.479 0.497 0.497
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2015-11-11 08:35:59.222
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 5527
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/NoMaD Personal/gi
+ tlab/parser-cp2k/cp2kparser/tests/cp2
+ k_2.6.2/forces/singlexyzfile/n
diff --git a/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/forces.xyz b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/forces.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..abdbb8a576e13d1e6708b4681732be80204db0fa
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/forces/singlexyzfile/n/forces.xyz
@@ -0,0 +1,1407 @@
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00000002 1.58236053 -1.22549702
+ 2 2 Cl 0.00000025 -1.59622610 1.24074132
+ SUM OF ATOMIC FORCES 0.00000027 -0.01386557 0.01524430 0.02060686
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00141892 1.58168303 -1.22427004
+ 2 2 Cl -0.00154613 -1.59558434 1.23951230
+ SUM OF ATOMIC FORCES -0.00012721 -0.01390132 0.01524226 0.02062981
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00282880 1.57846609 -1.22107994
+ 2 2 Cl -0.00308294 -1.59245571 1.23635590
+ SUM OF ATOMIC FORCES -0.00025414 -0.01398962 0.01527596 0.02071543
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00422080 1.57273307 -1.21594899
+ 2 2 Cl -0.00460196 -1.58686092 1.23129361
+ SUM OF ATOMIC FORCES -0.00038115 -0.01412785 0.01534462 0.02086142
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00558634 1.56452393 -1.20891221
+ 2 2 Cl -0.00609470 -1.57883594 1.22435849
+ SUM OF ATOMIC FORCES -0.00050836 -0.01431201 0.01544628 0.02106370
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00691718 1.55389714 -1.20001873
+ 2 2 Cl -0.00755303 -1.56843350 1.21559707
+ SUM OF ATOMIC FORCES -0.00063585 -0.01453635 0.01557835 0.02131654
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00820563 1.54091901 -1.18932346
+ 2 2 Cl -0.00896924 -1.55571257 1.20506061
+ SUM OF ATOMIC FORCES -0.00076361 -0.01479356 0.01573714 0.02161227
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00944458 1.52566873 -1.17689107
+ 2 2 Cl -0.01033635 -1.54074351 1.19280886
+ SUM OF ATOMIC FORCES -0.00089176 -0.01507479 0.01591779 0.02194129
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01062738 1.50825058 -1.16280582
+ 2 2 Cl -0.01164782 -1.52362013 1.17892032
+ SUM OF ATOMIC FORCES -0.00102043 -0.01536955 0.01611449 0.02229218
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01174831 1.48876506 -1.14714860
+ 2 2 Cl -0.01289764 -1.50443049 1.16346866
+ SUM OF ATOMIC FORCES -0.00114933 -0.01566543 0.01632006 0.02265107
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01280223 1.46732445 -1.13000946
+ 2 2 Cl -0.01408116 -1.48327287 1.14653585
+ SUM OF ATOMIC FORCES -0.00127893 -0.01594842 0.01652639 0.02300238
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01378486 1.44404711 -1.11148300
+ 2 2 Cl -0.01519406 -1.46024949 1.12820653
+ SUM OF ATOMIC FORCES -0.00140921 -0.01620238 0.01672353 0.02332765
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01469270 1.41905180 -1.09166694
+ 2 2 Cl -0.01623234 -1.43546123 1.10856758
+ SUM OF ATOMIC FORCES -0.00153964 -0.01640944 0.01690064 0.02360660
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01552296 1.39246572 -1.07064554
+ 2 2 Cl -0.01719337 -1.40901596 1.08769125
+ SUM OF ATOMIC FORCES -0.00167041 -0.01655024 0.01704570 0.02381715
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01627360 1.36442921 -1.04855314
+ 2 2 Cl -0.01807495 -1.38103197 1.06569770
+ SUM OF ATOMIC FORCES -0.00180135 -0.01660276 0.01714456 0.02393391
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01694389 1.33504237 -1.02546189
+ 2 2 Cl -0.01887621 -1.35158798 1.04264473
+ SUM OF ATOMIC FORCES -0.00193232 -0.01654561 0.01718283 0.02393200
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01753233 1.30445567 -1.00148834
+ 2 2 Cl -0.01959563 -1.32081079 1.01863449
+ SUM OF ATOMIC FORCES -0.00206330 -0.01635512 0.01714614 0.02378524
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01803952 1.27275947 -0.97670102
+ 2 2 Cl -0.02023367 -1.28876925 0.99372086
+ SUM OF ATOMIC FORCES -0.00219415 -0.01600977 0.01701984 0.02346917
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01846552 1.24009611 -0.95121388
+ 2 2 Cl -0.02079007 -1.25558425 0.96800371
+ SUM OF ATOMIC FORCES -0.00232454 -0.01548814 0.01678984 0.02296050
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01881114 1.20656498 -0.92510153
+ 2 2 Cl -0.02126655 -1.22133822 0.94154617
+ SUM OF ATOMIC FORCES -0.00245541 -0.01477324 0.01644464 0.02224195
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01907772 1.17227358 -0.89844655
+ 2 2 Cl -0.02166368 -1.18612614 0.91442117
+ SUM OF ATOMIC FORCES -0.00258595 -0.01385256 0.01597462 0.02130185
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01926768 1.13723239 -0.87130405
+ 2 2 Cl -0.02198447 -1.14994918 0.88667706
+ SUM OF ATOMIC FORCES -0.00271679 -0.01271679 0.01537301 0.02013522
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01938123 1.10176303 -0.84377173
+ 2 2 Cl -0.02222858 -1.11312817 0.85840420
+ SUM OF ATOMIC FORCES -0.00284735 -0.01136514 0.01463247 0.01874522
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01942477 1.06580570 -0.81594622
+ 2 2 Cl -0.02240393 -1.07560748 0.82969946
+ SUM OF ATOMIC FORCES -0.00297916 -0.00980178 0.01375324 0.01714940
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01939592 1.02948941 -0.78787736
+ 2 2 Cl -0.02250681 -1.03753232 0.80061489
+ SUM OF ATOMIC FORCES -0.00311089 -0.00804291 0.01273753 0.01538216
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01929995 0.99291964 -0.75964315
+ 2 2 Cl -0.02254331 -0.99902779 0.77123401
+ SUM OF ATOMIC FORCES -0.00324336 -0.00610815 0.01159086 0.01349730
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01914284 0.95627698 -0.73134430
+ 2 2 Cl -0.02251962 -0.96029691 0.74166030
+ SUM OF ATOMIC FORCES -0.00337678 -0.00401993 0.01031601 0.01157508
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01892458 0.91952544 -0.70302135
+ 2 2 Cl -0.02243599 -0.92134371 0.71194816
+ SUM OF ATOMIC FORCES -0.00351140 -0.00181828 0.00892682 0.00976341
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01864897 0.88283139 -0.67476741
+ 2 2 Cl -0.02229573 -0.88237238 0.68219927
+ SUM OF ATOMIC FORCES -0.00364676 0.00045901 0.00743186 0.00829108
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01832537 0.84633047 -0.64667835
+ 2 2 Cl -0.02210891 -0.84356164 0.65252327
+ SUM OF ATOMIC FORCES -0.00378354 0.00276884 0.00584492 0.00749298
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01795452 0.81028272 -0.61884228
+ 2 2 Cl -0.02187299 -0.80522978 0.62302462
+ SUM OF ATOMIC FORCES -0.00391847 0.00505295 0.00418234 0.00764059
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01754493 0.77447846 -0.59132867
+ 2 2 Cl -0.02160211 -0.76719220 0.59378330
+ SUM OF ATOMIC FORCES -0.00405717 0.00728626 0.00245463 0.00869341
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01709903 0.73916039 -0.56420662
+ 2 2 Cl -0.02129651 -0.72975414 0.56488923
+ SUM OF ATOMIC FORCES -0.00419748 0.00940625 0.00068260 0.01032290
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01662168 0.70455736 -0.53758794
+ 2 2 Cl -0.02095735 -0.69320845 0.53647638
+ SUM OF ATOMIC FORCES -0.00433567 0.01134891 -0.00111156 0.01219965
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01611966 0.67056845 -0.51151512
+ 2 2 Cl -0.02059740 -0.65746759 0.50860028
+ SUM OF ATOMIC FORCES -0.00447774 0.01310086 -0.00291484 0.01414846
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01559635 0.63736308 -0.48605737
+ 2 2 Cl -0.02021770 -0.62276023 0.48135433
+ SUM OF ATOMIC FORCES -0.00462134 0.01460285 -0.00470304 0.01602244
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01505666 0.60502623 -0.46127645
+ 2 2 Cl -0.01982249 -0.58921007 0.45482406
+ SUM OF ATOMIC FORCES -0.00476583 0.01581617 -0.00645240 0.01773408
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01450529 0.57358992 -0.43717037
+ 2 2 Cl -0.01941770 -0.55687458 0.42902568
+ SUM OF ATOMIC FORCES -0.00491240 0.01671534 -0.00814469 0.01923201
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01394555 0.54316127 -0.41387716
+ 2 2 Cl -0.01900366 -0.52589246 0.40412623
+ SUM OF ATOMIC FORCES -0.00505810 0.01726881 -0.00975092 0.02046647
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01338233 0.51379198 -0.39140211
+ 2 2 Cl -0.01858668 -0.49632589 0.38014813
+ SUM OF ATOMIC FORCES -0.00520435 0.01746609 -0.01125398 0.02141965
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01281597 0.48548322 -0.36974879
+ 2 2 Cl -0.01816674 -0.46818178 0.35711684
+ SUM OF ATOMIC FORCES -0.00535077 0.01730145 -0.01263194 0.02208024
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01225543 0.45828844 -0.34895277
+ 2 2 Cl -0.01775231 -0.44150901 0.33508219
+ SUM OF ATOMIC FORCES -0.00549688 0.01677944 -0.01387057 0.02245346
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01170172 0.43221315 -0.32903076
+ 2 2 Cl -0.01733992 -0.41630862 0.31409636
+ SUM OF ATOMIC FORCES -0.00563819 0.01590453 -0.01493440 0.02253396
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01115610 0.40728777 -0.30998426
+ 2 2 Cl -0.01693880 -0.39257326 0.29413827
+ SUM OF ATOMIC FORCES -0.00578271 0.01471451 -0.01584599 0.02238419
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01062156 0.38350957 -0.29181323
+ 2 2 Cl -0.01654829 -0.37027953 0.27523572
+ SUM OF ATOMIC FORCES -0.00592673 0.01323004 -0.01657752 0.02202213
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.01010021 0.36086957 -0.27454171
+ 2 2 Cl -0.01616364 -0.34939077 0.25743727
+ SUM OF ATOMIC FORCES -0.00606343 0.01147879 -0.01710445 0.02147301
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00959235 0.33936823 -0.25816591
+ 2 2 Cl -0.01579017 -0.32986012 0.24072463
+ SUM OF ATOMIC FORCES -0.00619782 0.00950810 -0.01744128 0.02080902
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00910118 0.31897807 -0.24258996
+ 2 2 Cl -0.01543777 -0.31160577 0.22498297
+ SUM OF ATOMIC FORCES -0.00633659 0.00737230 -0.01760700 0.02011242
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00862684 0.29967646 -0.22784681
+ 2 2 Cl -0.01510045 -0.29456906 0.21026239
+ SUM OF ATOMIC FORCES -0.00647361 0.00510740 -0.01758442 0.01942177
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00816959 0.28143511 -0.21391156
+ 2 2 Cl -0.01477148 -0.27867681 0.19654954
+ SUM OF ATOMIC FORCES -0.00660189 0.00275830 -0.01736202 0.01877852
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00773086 0.26422671 -0.20077103
+ 2 2 Cl -0.01446589 -0.26384729 0.18379169
+ SUM OF ATOMIC FORCES -0.00673503 0.00037942 -0.01697933 0.01827026
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00731147 0.24797164 -0.18839436
+ 2 2 Cl -0.01418103 -0.24995725 0.17195642
+ SUM OF ATOMIC FORCES -0.00686955 -0.00198561 -0.01643794 0.01792594
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00690978 0.23271317 -0.17674464
+ 2 2 Cl -0.01390794 -0.23700903 0.16101371
+ SUM OF ATOMIC FORCES -0.00699817 -0.00429586 -0.01573093 0.01774516
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00652664 0.21837321 -0.16579080
+ 2 2 Cl -0.01365144 -0.22488309 0.15090956
+ SUM OF ATOMIC FORCES -0.00712480 -0.00650988 -0.01488125 0.01773676
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00616202 0.20490353 -0.15550214
+ 2 2 Cl -0.01341150 -0.21349199 0.14159958
+ SUM OF ATOMIC FORCES -0.00724948 -0.00858846 -0.01390256 0.01787730
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00581425 0.19225552 -0.14585030
+ 2 2 Cl -0.01318697 -0.20275938 0.13304111
+ SUM OF ATOMIC FORCES -0.00737273 -0.01050386 -0.01280919 0.01813184
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00548756 0.18039970 -0.13679296
+ 2 2 Cl -0.01298244 -0.19262889 0.12517901
+ SUM OF ATOMIC FORCES -0.00749488 -0.01222920 -0.01161395 0.01845563
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00517531 0.16928515 -0.12830245
+ 2 2 Cl -0.01279157 -0.18303009 0.11797044
+ SUM OF ATOMIC FORCES -0.00761626 -0.01374493 -0.01033201 0.01880641
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00487934 0.15887129 -0.12034578
+ 2 2 Cl -0.01261550 -0.17390555 0.11136888
+ SUM OF ATOMIC FORCES -0.00773616 -0.01503427 -0.00897690 0.01914320
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00459917 0.14911432 -0.11289114
+ 2 2 Cl -0.01245415 -0.16520240 0.10532899
+ SUM OF ATOMIC FORCES -0.00785499 -0.01608808 -0.00756215 0.01943485
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00433387 0.13997635 -0.10590801
+ 2 2 Cl -0.01230621 -0.15687364 0.09980541
+ SUM OF ATOMIC FORCES -0.00797234 -0.01689729 -0.00610259 0.01965498
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00408297 0.13141668 -0.09936682
+ 2 2 Cl -0.01217130 -0.14887674 0.09475498
+ SUM OF ATOMIC FORCES -0.00808833 -0.01746006 -0.00461184 0.01978747
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00384557 0.12340020 -0.09323951
+ 2 2 Cl -0.01204814 -0.14117753 0.09013712
+ SUM OF ATOMIC FORCES -0.00820257 -0.01777733 -0.00310239 0.01982273
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00362115 0.11589063 -0.08749941
+ 2 2 Cl -0.01193607 -0.13374459 0.08591060
+ SUM OF ATOMIC FORCES -0.00831492 -0.01785396 -0.00158881 0.01975920
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00340878 0.10885132 -0.08211777
+ 2 2 Cl -0.01183394 -0.12654947 0.08203621
+ SUM OF ATOMIC FORCES -0.00842516 -0.01769815 -0.00008157 0.01960139
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00320808 0.10225852 -0.07707712
+ 2 2 Cl -0.01174181 -0.11957981 0.07848427
+ SUM OF ATOMIC FORCES -0.00853373 -0.01732129 0.00140715 0.01936057
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00301830 0.09607826 -0.07235123
+ 2 2 Cl -0.01165847 -0.11281480 0.07521785
+ SUM OF ATOMIC FORCES -0.00864017 -0.01673654 0.00286662 0.01905208
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00283875 0.09028246 -0.06791871
+ 2 2 Cl -0.01158390 -0.10624245 0.07220724
+ SUM OF ATOMIC FORCES -0.00874515 -0.01595999 0.00428853 0.01869734
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00266912 0.08484629 -0.06375898
+ 2 2 Cl -0.01151730 -0.09985488 0.06942304
+ SUM OF ATOMIC FORCES -0.00884818 -0.01500858 0.00566406 0.01832019
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00250832 0.07974281 -0.05985460
+ 2 2 Cl -0.01145819 -0.09364356 0.06684071
+ SUM OF ATOMIC FORCES -0.00894987 -0.01390076 0.00698611 0.01794817
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00235608 0.07495007 -0.05618743
+ 2 2 Cl -0.01140532 -0.08760531 0.06443602
+ SUM OF ATOMIC FORCES -0.00904924 -0.01265524 0.00824859 0.01760917
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00221209 0.07044559 -0.05274143
+ 2 2 Cl -0.01135889 -0.08173757 0.06218758
+ SUM OF ATOMIC FORCES -0.00914679 -0.01129197 0.00944615 0.01733212
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00207552 0.06621125 -0.04950137
+ 2 2 Cl -0.01131872 -0.07604093 0.06007484
+ SUM OF ATOMIC FORCES -0.00924320 -0.00982968 0.01057346 0.01714227
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00194604 0.06222916 -0.04645238
+ 2 2 Cl -0.01128402 -0.07051716 0.05807938
+ SUM OF ATOMIC FORCES -0.00933798 -0.00828800 0.01162700 0.01706095
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00182322 0.05848139 -0.04358207
+ 2 2 Cl -0.01125486 -0.06516747 0.05618612
+ SUM OF ATOMIC FORCES -0.00943164 -0.00668608 0.01260405 0.01710327
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00170752 0.05494070 -0.04082099
+ 2 2 Cl -0.01123359 -0.05998665 0.05432381
+ SUM OF ATOMIC FORCES -0.00952607 -0.00504595 0.01350282 0.01727813
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00159714 0.05161800 -0.03827413
+ 2 2 Cl -0.01121377 -0.05499424 0.05259442
+ SUM OF ATOMIC FORCES -0.00961663 -0.00337624 0.01432028 0.01757695
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00149187 0.04847814 -0.03586914
+ 2 2 Cl -0.01119825 -0.05017753 0.05092667
+ SUM OF ATOMIC FORCES -0.00970638 -0.00169939 0.01505753 0.01799531
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00139219 0.04552102 -0.03360194
+ 2 2 Cl -0.01118696 -0.04554989 0.04931367
+ SUM OF ATOMIC FORCES -0.00979477 -0.00002887 0.01571173 0.01851477
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00129732 0.04272662 -0.03145757
+ 2 2 Cl -0.01117858 -0.04110722 0.04774187
+ SUM OF ATOMIC FORCES -0.00988126 0.00161939 0.01628431 0.01911649
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00120718 0.04008885 -0.02943370
+ 2 2 Cl -0.01117412 -0.03685576 0.04620807
+ SUM OF ATOMIC FORCES -0.00996694 0.00323309 0.01677437 0.01977808
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00112144 0.03759490 -0.02751779
+ 2 2 Cl -0.01117302 -0.03279520 0.04470111
+ SUM OF ATOMIC FORCES -0.01005158 0.00479970 0.01718331 0.02047773
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00103991 0.03523717 -0.02570570
+ 2 2 Cl -0.01117490 -0.02892863 0.04321767
+ SUM OF ATOMIC FORCES -0.01013499 0.00630854 0.01751197 0.02119397
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00096235 0.03300625 -0.02398955
+ 2 2 Cl -0.01118025 -0.02525671 0.04175192
+ SUM OF ATOMIC FORCES -0.01021790 0.00774954 0.01776236 0.02190804
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00088852 0.03089471 -0.02236396
+ 2 2 Cl -0.01118740 -0.02178000 0.04030023
+ SUM OF ATOMIC FORCES -0.01029888 0.00911471 0.01793627 0.02260209
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00081821 0.02889457 -0.02082267
+ 2 2 Cl -0.01119744 -0.01849789 0.03885691
+ SUM OF ATOMIC FORCES -0.01037923 0.01039668 0.01803424 0.02326055
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00074966 0.02699154 -0.01935925
+ 2 2 Cl -0.01120743 -0.01540300 0.03741860
+ SUM OF ATOMIC FORCES -0.01045777 0.01158854 0.01805935 0.02387047
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00068598 0.02519564 -0.01797280
+ 2 2 Cl -0.01122207 -0.01250888 0.03598662
+ SUM OF ATOMIC FORCES -0.01053609 0.01268675 0.01801382 0.02442254
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00062508 0.02349214 -0.01665575
+ 2 2 Cl -0.01123900 -0.00980599 0.03455480
+ SUM OF ATOMIC FORCES -0.01061391 0.01368615 0.01789905 0.02490666
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00056720 0.02187631 -0.01540535
+ 2 2 Cl -0.01125790 -0.00729258 0.03312405
+ SUM OF ATOMIC FORCES -0.01069070 0.01458373 0.01771870 0.02531657
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00051189 0.02034233 -0.01421678
+ 2 2 Cl -0.01127856 -0.00496491 0.03169217
+ SUM OF ATOMIC FORCES -0.01076668 0.01537742 0.01747539 0.02564714
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00045911 0.01888630 -0.01308724
+ 2 2 Cl -0.01130104 -0.00282042 0.03025907
+ SUM OF ATOMIC FORCES -0.01084193 0.01606588 0.01717183 0.02589463
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00040867 0.01750305 -0.01201275
+ 2 2 Cl -0.01132521 -0.00085471 0.02882319
+ SUM OF ATOMIC FORCES -0.01091654 0.01664834 0.01681044 0.02605626
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00036043 0.01618938 -0.01099107
+ 2 2 Cl -0.01135073 0.00093573 0.02738647
+ SUM OF ATOMIC FORCES -0.01099030 0.01712511 0.01639540 0.02613169
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00031435 0.01493978 -0.01001772
+ 2 2 Cl -0.01137777 0.00255691 0.02594663
+ SUM OF ATOMIC FORCES -0.01106342 0.01749669 0.01592891 0.02612017
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00026995 0.01375296 -0.00909256
+ 2 2 Cl -0.01140578 0.00401165 0.02450676
+ SUM OF ATOMIC FORCES -0.01113583 0.01776461 0.01541420 0.02602279
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00022793 0.01262265 -0.00820949
+ 2 2 Cl -0.01143577 0.00530889 0.02306428
+ SUM OF ATOMIC FORCES -0.01120784 0.01793154 0.01485479 0.02584223
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00018810 0.01153952 -0.00736633
+ 2 2 Cl -0.01146816 0.00645998 0.02162006
+ SUM OF ATOMIC FORCES -0.01128007 0.01799951 0.01425373 0.02558107
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00014923 0.01051680 -0.00656523
+ 2 2 Cl -0.01150014 0.00745498 0.02017897
+ SUM OF ATOMIC FORCES -0.01135091 0.01797177 0.01361374 0.02524206
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00011193 0.00954299 -0.00580106
+ 2 2 Cl -0.01153304 0.00830816 0.01873944
+ SUM OF ATOMIC FORCES -0.01142111 0.01785115 0.01293838 0.02482956
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00007602 0.00861574 -0.00507259
+ 2 2 Cl -0.01156721 0.00902587 0.01730302
+ SUM OF ATOMIC FORCES -0.01149119 0.01764161 0.01223044 0.02434866
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00004157 0.00773188 -0.00437702
+ 2 2 Cl -0.01160280 0.00961502 0.01587021
+ SUM OF ATOMIC FORCES -0.01156123 0.01734691 0.01149319 0.02380485
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na 0.00000850 0.00689052 -0.00371376
+ 2 2 Cl -0.01163890 0.01008078 0.01444361
+ SUM OF ATOMIC FORCES -0.01163040 0.01697131 0.01072985 0.02320390
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00002348 0.00608762 -0.00307988
+ 2 2 Cl -0.01167557 0.01043169 0.01302325
+ SUM OF ATOMIC FORCES -0.01169904 0.01651931 0.00994336 0.02255273
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00005395 0.00532294 -0.00247514
+ 2 2 Cl -0.01171310 0.01067278 0.01161182
+ SUM OF ATOMIC FORCES -0.01176705 0.01599572 0.00913669 0.02185877
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00008377 0.00459263 -0.00189661
+ 2 2 Cl -0.01175095 0.01081216 0.01020904
+ SUM OF ATOMIC FORCES -0.01183472 0.01540478 0.00831243 0.02112970
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00011187 0.00389499 -0.00134312
+ 2 2 Cl -0.01179040 0.01085682 0.00881700
+ SUM OF ATOMIC FORCES -0.01190227 0.01475181 0.00747389 0.02037496
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00013989 0.00323016 -0.00081451
+ 2 2 Cl -0.01182938 0.01081135 0.00743784
+ SUM OF ATOMIC FORCES -0.01196927 0.01404150 0.00662333 0.01960346
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00016581 0.00259722 -0.00031044
+ 2 2 Cl -0.01187055 0.01068198 0.00607444
+ SUM OF ATOMIC FORCES -0.01203636 0.01327920 0.00576400 0.01882644
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00019171 0.00199174 0.00017282
+ 2 2 Cl -0.01191153 0.01047693 0.00472469
+ SUM OF ATOMIC FORCES -0.01210324 0.01246867 0.00489751 0.01805385
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00021519 0.00141557 0.00063330
+ 2 2 Cl -0.01195405 0.01020055 0.00339412
+ SUM OF ATOMIC FORCES -0.01216924 0.01161612 0.00402742 0.01729869
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00024018 0.00086631 0.00107668
+ 2 2 Cl -0.01199344 0.00985863 0.00207844
+ SUM OF ATOMIC FORCES -0.01223363 0.01072494 0.00315511 0.01657228
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00026225 0.00034080 0.00149844
+ 2 2 Cl -0.01203690 0.00946036 0.00078554
+ SUM OF ATOMIC FORCES -0.01229916 0.00980116 0.00228398 0.01589178
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00028424 -0.00016214 0.00190298
+ 2 2 Cl -0.01207959 0.00901088 -0.00048800
+ SUM OF ATOMIC FORCES -0.01236383 0.00884874 0.00141499 0.01526980
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00030410 -0.00064132 0.00228904
+ 2 2 Cl -0.01212466 0.00851408 -0.00173686
+ SUM OF ATOMIC FORCES -0.01242876 0.00787276 0.00055218 0.01472275
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00032696 -0.00110292 0.00266201
+ 2 2 Cl -0.01216553 0.00797925 -0.00296680
+ SUM OF ATOMIC FORCES -0.01249250 0.00687632 -0.00030479 0.01426321
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00034399 -0.00153902 0.00301467
+ 2 2 Cl -0.01221268 0.00740489 -0.00416643
+ SUM OF ATOMIC FORCES -0.01255667 0.00586587 -0.00115176 0.01390701
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00036736 -0.00196090 0.00335667
+ 2 2 Cl -0.01225263 0.00680423 -0.00534570
+ SUM OF ATOMIC FORCES -0.01261999 0.00484333 -0.00198903 0.01366302
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00038330 -0.00235948 0.00368028
+ 2 2 Cl -0.01230030 0.00617410 -0.00649349
+ SUM OF ATOMIC FORCES -0.01268359 0.00381462 -0.00281321 0.01354027
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00040398 -0.00274514 0.00399480
+ 2 2 Cl -0.01234153 0.00552700 -0.00761905
+ SUM OF ATOMIC FORCES -0.01274550 0.00278187 -0.00362425 0.01353964
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00041515 -0.00310449 0.00428751
+ 2 2 Cl -0.01239390 0.00485547 -0.00870682
+ SUM OF ATOMIC FORCES -0.01280904 0.00175097 -0.00441930 0.01366264
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00043504 -0.00345752 0.00457687
+ 2 2 Cl -0.01243574 0.00418006 -0.00977514
+ SUM OF ATOMIC FORCES -0.01287079 0.00072254 -0.00519826 0.01389968
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00045103 -0.00379243 0.00485153
+ 2 2 Cl -0.01248170 0.00349316 -0.01081093
+ SUM OF ATOMIC FORCES -0.01293273 -0.00029927 -0.00595940 0.01424287
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00046834 -0.00411384 0.00511611
+ 2 2 Cl -0.01252581 0.00280340 -0.01181795
+ SUM OF ATOMIC FORCES -0.01299415 -0.00131044 -0.00670183 0.01467923
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00048001 -0.00441716 0.00536574
+ 2 2 Cl -0.01257603 0.00210993 -0.01278943
+ SUM OF ATOMIC FORCES -0.01305604 -0.00230723 -0.00742369 0.01519522
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00049863 -0.00471276 0.00561074
+ 2 2 Cl -0.01261790 0.00142329 -0.01373601
+ SUM OF ATOMIC FORCES -0.01311653 -0.00328947 -0.00812527 0.01577606
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00051807 -0.00519729 0.00599744
+ 2 2 Cl -0.01265914 0.00094486 -0.01480234
+ SUM OF ATOMIC FORCES -0.01317722 -0.00425243 -0.00880489 0.01640879
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00053130 -0.00545380 0.00621152
+ 2 2 Cl -0.01270667 0.00026010 -0.01567340
+ SUM OF ATOMIC FORCES -0.01323797 -0.00519370 -0.00946188 0.01708056
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00054413 -0.00569945 0.00641717
+ 2 2 Cl -0.01275444 -0.00041253 -0.01651279
+ SUM OF ATOMIC FORCES -0.01329857 -0.00611198 -0.01009562 0.01778004
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00055687 -0.00593460 0.00661452
+ 2 2 Cl -0.01280162 -0.00106997 -0.01732025
+ SUM OF ATOMIC FORCES -0.01335849 -0.00700458 -0.01070573 0.01849665
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00056761 -0.00615861 0.00680300
+ 2 2 Cl -0.01285087 -0.00171093 -0.01809417
+ SUM OF ATOMIC FORCES -0.01341848 -0.00786953 -0.01129116 0.01922175
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00058107 -0.00637424 0.00698587
+ 2 2 Cl -0.01289655 -0.00233168 -0.01883845
+ SUM OF ATOMIC FORCES -0.01347762 -0.00870592 -0.01185258 0.01994801
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00062796 -0.00659770 0.00715002
+ 2 2 Cl -0.01291218 -0.00291448 -0.01953889
+ SUM OF ATOMIC FORCES -0.01354014 -0.00951218 -0.01238887 0.02067126
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00063881 -0.00679400 0.00731766
+ 2 2 Cl -0.01295990 -0.00349124 -0.02021788
+ SUM OF ATOMIC FORCES -0.01359871 -0.01028523 -0.01290022 0.02138052
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00064959 -0.00698133 0.00747728
+ 2 2 Cl -0.01300760 -0.00404362 -0.02086372
+ SUM OF ATOMIC FORCES -0.01365719 -0.01102495 -0.01338643 0.02207408
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00065987 -0.00716102 0.00763217
+ 2 2 Cl -0.01305564 -0.00456894 -0.02147907
+ SUM OF ATOMIC FORCES -0.01371551 -0.01172996 -0.01384690 0.02274739
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00067200 -0.00733506 0.00778836
+ 2 2 Cl -0.01310102 -0.00506448 -0.02207023
+ SUM OF ATOMIC FORCES -0.01377302 -0.01239955 -0.01428187 0.02339694
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00068172 -0.00749879 0.00793032
+ 2 2 Cl -0.01314912 -0.00553378 -0.02262215
+ SUM OF ATOMIC FORCES -0.01383084 -0.01303257 -0.01469183 0.02402062
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00069127 -0.00765549 0.00806686
+ 2 2 Cl -0.01319720 -0.00597307 -0.02314344
+ SUM OF ATOMIC FORCES -0.01388847 -0.01362856 -0.01507657 0.02461566
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00070039 -0.00780477 0.00819774
+ 2 2 Cl -0.01324536 -0.00638195 -0.02363389
+ SUM OF ATOMIC FORCES -0.01394575 -0.01418671 -0.01543615 0.02517978
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00070940 -0.00794764 0.00832365
+ 2 2 Cl -0.01329371 -0.00675910 -0.02409512
+ SUM OF ATOMIC FORCES -0.01400311 -0.01470674 -0.01577147 0.02571215
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00071805 -0.00808382 0.00844457
+ 2 2 Cl -0.01334192 -0.00710464 -0.02452616
+ SUM OF ATOMIC FORCES -0.01405997 -0.01518845 -0.01608159 0.02621048
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00072664 -0.00821384 0.00856124
+ 2 2 Cl -0.01338953 -0.00741761 -0.02492903
+ SUM OF ATOMIC FORCES -0.01411617 -0.01563145 -0.01636779 0.02667420
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00073492 -0.00833823 0.00867294
+ 2 2 Cl -0.01343762 -0.00769763 -0.02530246
+ SUM OF ATOMIC FORCES -0.01417254 -0.01603586 -0.01662952 0.02710260
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00074298 -0.00845689 0.00878031
+ 2 2 Cl -0.01348560 -0.00794436 -0.02564798
+ SUM OF ATOMIC FORCES -0.01422859 -0.01640125 -0.01686767 0.02749494
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00075114 -0.00857164 0.00888458
+ 2 2 Cl -0.01353348 -0.00815629 -0.02596798
+ SUM OF ATOMIC FORCES -0.01428462 -0.01672793 -0.01708341 0.02785170
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00075879 -0.00867972 0.00898384
+ 2 2 Cl -0.01358170 -0.00833613 -0.02625966
+ SUM OF ATOMIC FORCES -0.01434049 -0.01701585 -0.01727583 0.02817167
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00076626 -0.00878275 0.00907926
+ 2 2 Cl -0.01362944 -0.00848305 -0.02652498
+ SUM OF ATOMIC FORCES -0.01439570 -0.01726580 -0.01744572 0.02845518
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00077356 -0.00888112 0.00917111
+ 2 2 Cl -0.01367715 -0.00859683 -0.02676493
+ SUM OF ATOMIC FORCES -0.01445072 -0.01747795 -0.01759382 0.02870269
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00078066 -0.00897473 0.00925935
+ 2 2 Cl -0.01372482 -0.00867773 -0.02698005
+ SUM OF ATOMIC FORCES -0.01450549 -0.01765245 -0.01772070 0.02891438
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00078759 -0.00906392 0.00934423
+ 2 2 Cl -0.01377251 -0.00872587 -0.02717109
+ SUM OF ATOMIC FORCES -0.01456010 -0.01778978 -0.01782686 0.02909071
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00079438 -0.00914890 0.00942596
+ 2 2 Cl -0.01381989 -0.00874204 -0.02733891
+ SUM OF ATOMIC FORCES -0.01461427 -0.01789094 -0.01791296 0.02923246
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00080092 -0.00922975 0.00950434
+ 2 2 Cl -0.01386693 -0.00872622 -0.02748370
+ SUM OF ATOMIC FORCES -0.01466785 -0.01795596 -0.01797936 0.02933973
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00080748 -0.00930680 0.00958026
+ 2 2 Cl -0.01391405 -0.00867950 -0.02760715
+ SUM OF ATOMIC FORCES -0.01472153 -0.01798630 -0.01802689 0.02941427
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00081369 -0.00937998 0.00965284
+ 2 2 Cl -0.01396115 -0.00860213 -0.02770868
+ SUM OF ATOMIC FORCES -0.01477484 -0.01798210 -0.01805584 0.02945616
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00081998 -0.00944974 0.00972319
+ 2 2 Cl -0.01400796 -0.00849469 -0.02779025
+ SUM OF ATOMIC FORCES -0.01482794 -0.01794443 -0.01806705 0.02946674
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00082585 -0.00951575 0.00979030
+ 2 2 Cl -0.01405483 -0.00835835 -0.02785122
+ SUM OF ATOMIC FORCES -0.01488068 -0.01787410 -0.01806093 0.02944682
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00083196 -0.00957897 0.00985571
+ 2 2 Cl -0.01410114 -0.00819300 -0.02789392
+ SUM OF ATOMIC FORCES -0.01493310 -0.01777197 -0.01803820 0.02939758
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00083746 -0.00963831 0.00991774
+ 2 2 Cl -0.01414780 -0.00800046 -0.02791726
+ SUM OF ATOMIC FORCES -0.01498527 -0.01763876 -0.01799951 0.02932007
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00084344 -0.00969536 0.00997852
+ 2 2 Cl -0.01419383 -0.00778048 -0.02792413
+ SUM OF ATOMIC FORCES -0.01503726 -0.01747584 -0.01794561 0.02921591
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00084846 -0.00974838 0.01003571
+ 2 2 Cl -0.01424074 -0.00753513 -0.02791282
+ SUM OF ATOMIC FORCES -0.01508920 -0.01728351 -0.01787710 0.02908598
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00085452 -0.00980005 0.01009248
+ 2 2 Cl -0.01428594 -0.00726347 -0.02788640
+ SUM OF ATOMIC FORCES -0.01514046 -0.01706352 -0.01779393 0.02893132
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00085943 -0.00984929 0.01014603
+ 2 2 Cl -0.01433204 -0.00696776 -0.02784338
+ SUM OF ATOMIC FORCES -0.01519147 -0.01681706 -0.01769736 0.02875397
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00086458 -0.00989484 0.01019776
+ 2 2 Cl -0.01437718 -0.00664939 -0.02778564
+ SUM OF ATOMIC FORCES -0.01524176 -0.01654422 -0.01758788 0.02855445
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00086944 -0.00993751 0.01024743
+ 2 2 Cl -0.01442273 -0.00630955 -0.02771332
+ SUM OF ATOMIC FORCES -0.01529217 -0.01624707 -0.01746589 0.02833505
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00087349 -0.00998001 0.01030283
+ 2 2 Cl -0.01446922 -0.00594560 -0.02763492
+ SUM OF ATOMIC FORCES -0.01534271 -0.01592561 -0.01733209 0.02809671
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00087834 -0.01001795 0.01034892
+ 2 2 Cl -0.01451405 -0.00556359 -0.02753622
+ SUM OF ATOMIC FORCES -0.01539240 -0.01558154 -0.01718729 0.02784085
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00088314 -0.01005417 0.01039351
+ 2 2 Cl -0.01455851 -0.00516232 -0.02742498
+ SUM OF ATOMIC FORCES -0.01544166 -0.01521649 -0.01703147 0.02756913
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00088780 -0.01008765 0.01043611
+ 2 2 Cl -0.01460310 -0.00474359 -0.02730159
+ SUM OF ATOMIC FORCES -0.01549090 -0.01483124 -0.01686548 0.02728329
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00089261 -0.01011967 0.01047750
+ 2 2 Cl -0.01464685 -0.00430672 -0.02716709
+ SUM OF ATOMIC FORCES -0.01553946 -0.01442639 -0.01668960 0.02698404
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00089640 -0.01014890 0.01051708
+ 2 2 Cl -0.01469173 -0.00385513 -0.02702201
+ SUM OF ATOMIC FORCES -0.01558813 -0.01400403 -0.01650493 0.02667424
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00090206 -0.01017760 0.01055553
+ 2 2 Cl -0.01473393 -0.00338670 -0.02686639
+ SUM OF ATOMIC FORCES -0.01563599 -0.01356429 -0.01631086 0.02635372
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00090582 -0.01020323 0.01059222
+ 2 2 Cl -0.01477797 -0.00290524 -0.02670163
+ SUM OF ATOMIC FORCES -0.01568378 -0.01310847 -0.01610941 0.02602549
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00091087 -0.01022776 0.01062769
+ 2 2 Cl -0.01482017 -0.00241017 -0.02652756
+ SUM OF ATOMIC FORCES -0.01573104 -0.01263793 -0.01589987 0.02569025
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00091346 -0.01024975 0.01066181
+ 2 2 Cl -0.01486497 -0.00190443 -0.02634582
+ SUM OF ATOMIC FORCES -0.01577843 -0.01215419 -0.01568401 0.02535096
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00091845 -0.01024836 0.01069493
+ 2 2 Cl -0.01491091 -0.00141734 -0.02616053
+ SUM OF ATOMIC FORCES -0.01582937 -0.01166570 -0.01546560 0.02501684
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00092264 -0.01026737 0.01072633
+ 2 2 Cl -0.01495317 -0.00088982 -0.02596267
+ SUM OF ATOMIC FORCES -0.01587581 -0.01115719 -0.01523634 0.02467125
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00092649 -0.01028526 0.01075684
+ 2 2 Cl -0.01499537 -0.00035337 -0.02575760
+ SUM OF ATOMIC FORCES -0.01592186 -0.01063864 -0.01500075 0.02432507
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00093053 -0.01030152 0.01078612
+ 2 2 Cl -0.01503698 0.00019141 -0.02554614
+ SUM OF ATOMIC FORCES -0.01596751 -0.01011011 -0.01476002 0.02397986
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00093063 -0.01022660 0.01074612
+ 2 2 Cl -0.01508225 0.00065351 -0.02526047
+ SUM OF ATOMIC FORCES -0.01601289 -0.00957309 -0.01451435 0.02363733
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00093458 -0.01024285 0.01077521
+ 2 2 Cl -0.01512316 0.00121446 -0.02503936
+ SUM OF ATOMIC FORCES -0.01605774 -0.00902839 -0.01426415 0.02329869
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00093845 -0.01025772 0.01080318
+ 2 2 Cl -0.01516388 0.00178061 -0.02481268
+ SUM OF ATOMIC FORCES -0.01610233 -0.00847711 -0.01400951 0.02296547
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00094226 -0.01027131 0.01083005
+ 2 2 Cl -0.01520426 0.00235117 -0.02458091
+ SUM OF ATOMIC FORCES -0.01614652 -0.00792014 -0.01375086 0.02263902
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00094605 -0.01028355 0.01085605
+ 2 2 Cl -0.01524438 0.00292511 -0.02434514
+ SUM OF ATOMIC FORCES -0.01619044 -0.00735845 -0.01348909 0.02232112
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00094969 -0.01029443 0.01088076
+ 2 2 Cl -0.01528425 0.00350171 -0.02410447
+ SUM OF ATOMIC FORCES -0.01623394 -0.00679272 -0.01322371 0.02201246
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00095617 -0.01030619 0.01090586
+ 2 2 Cl -0.01532102 0.00408201 -0.02386140
+ SUM OF ATOMIC FORCES -0.01627719 -0.00622417 -0.01295555 0.02171482
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00095970 -0.01031508 0.01092893
+ 2 2 Cl -0.01536030 0.00466161 -0.02361343
+ SUM OF ATOMIC FORCES -0.01632001 -0.00565347 -0.01268450 0.02142897
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00096335 -0.01032282 0.01095118
+ 2 2 Cl -0.01539913 0.00524133 -0.02336255
+ SUM OF ATOMIC FORCES -0.01636248 -0.00508149 -0.01241138 0.02115643
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00096663 -0.01032934 0.01097196
+ 2 2 Cl -0.01543776 0.00582088 -0.02310787
+ SUM OF ATOMIC FORCES -0.01640439 -0.00450846 -0.01213591 0.02089763
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00097038 -0.01033521 0.01099304
+ 2 2 Cl -0.01547579 0.00639896 -0.02285251
+ SUM OF ATOMIC FORCES -0.01644616 -0.00393625 -0.01185947 0.02065472
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00097354 -0.01033991 0.01101239
+ 2 2 Cl -0.01551378 0.00697555 -0.02259284
+ SUM OF ATOMIC FORCES -0.01648732 -0.00336436 -0.01158045 0.02042688
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00097730 -0.01034403 0.01103186
+ 2 2 Cl -0.01555099 0.00754921 -0.02233341
+ SUM OF ATOMIC FORCES -0.01652830 -0.00279482 -0.01130154 0.02021684
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00098047 -0.01034684 0.01104977
+ 2 2 Cl -0.01558827 0.00812022 -0.02207022
+ SUM OF ATOMIC FORCES -0.01656874 -0.00222662 -0.01102045 0.02002327
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00098400 -0.01034922 0.01106745
+ 2 2 Cl -0.01562483 0.00868718 -0.02180694
+ SUM OF ATOMIC FORCES -0.01660883 -0.00166204 -0.01073949 0.01984823
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00098686 -0.01035029 0.01108386
+ 2 2 Cl -0.01566161 0.00925034 -0.02154023
+ SUM OF ATOMIC FORCES -0.01664846 -0.00109995 -0.01045636 0.01969053
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00098995 -0.01037933 0.01109250
+ 2 2 Cl -0.01569792 0.00983622 -0.02126699
+ SUM OF ATOMIC FORCES -0.01668787 -0.00054311 -0.01017449 0.01955250
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00099235 -0.01038379 0.01110714
+ 2 2 Cl -0.01573872 0.01039293 -0.02100001
+ SUM OF ATOMIC FORCES -0.01673107 0.00000914 -0.00989286 0.01943702
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00099541 -0.01038339 0.01112212
+ 2 2 Cl -0.01577415 0.01094035 -0.02073236
+ SUM OF ATOMIC FORCES -0.01676956 0.00055696 -0.00961023 0.01933610
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00099872 -0.01038176 0.01113576
+ 2 2 Cl -0.01580899 0.01148082 -0.02046376
+ SUM OF ATOMIC FORCES -0.01680771 0.00109906 -0.00932801 0.01925406
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00100167 -0.01038022 0.01114967
+ 2 2 Cl -0.01584369 0.01201549 -0.02019557
+ SUM OF ATOMIC FORCES -0.01684536 0.00163527 -0.00904590 0.01919032
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Na -0.00100489 -0.01037751 0.01116258
+ 2 2 Cl -0.01587761 0.01254229 -0.01992694
+ SUM OF ATOMIC FORCES -0.01688250 0.00216477 -0.00876436 0.01914469
diff --git a/cp2kparser/tests/cp2k_2.6.2/run_tests.py b/cp2kparser/tests/cp2k_2.6.2/run_tests.py
index 51e7db9b55008fa29837b9d7b86318f23c72e022..fe5c0259d9afff9f3615fff1d7bb60cd052a2378 100644
--- a/cp2kparser/tests/cp2k_2.6.2/run_tests.py
+++ b/cp2kparser/tests/cp2k_2.6.2/run_tests.py
@@ -41,21 +41,21 @@ class TestForces(unittest.TestCase):
def test_forces_in_outputfile_n(self):
parser = getparser("forces/outputfile/n")
forces = parser.get_unformatted_quantity("particle_forces")
- n_conf = forces.shape[2]
- n_particles = forces.shape[0]
- n_dim = forces.shape[1]
+ n_conf = forces.shape[0]
+ n_particles = forces.shape[1]
+ n_dim = forces.shape[2]
self.assertEqual(n_conf, 201)
- self.assertEqual(n_particles, 3)
+ self.assertEqual(n_particles, 2)
self.assertEqual(n_dim, 3)
def test_forces_in_outputfile_1(self):
parser = getparser("forces/outputfile/1")
forces = parser.get_unformatted_quantity("particle_forces")
- n_conf = forces.shape[2]
- n_particles = forces.shape[0]
- n_dim = forces.shape[1]
+ n_conf = forces.shape[0]
+ n_particles = forces.shape[1]
+ n_dim = forces.shape[2]
self.assertEqual(n_conf, 1)
- self.assertEqual(n_particles, 3)
+ self.assertEqual(n_particles, 2)
self.assertEqual(n_dim, 3)
def test_forces_in_outputfile_0(self):
@@ -63,6 +63,33 @@ class TestForces(unittest.TestCase):
forces = parser.get_unformatted_quantity("particle_forces")
self.assertEqual(forces, None)
+ def test_forces_in_singlexyzfile_n(self):
+ parser = getparser("forces/singlexyzfile/n")
+ forces = parser.get_quantity("particle_forces")
+ n_conf = forces.shape[0]
+ n_particles = forces.shape[1]
+ n_dim = forces.shape[2]
+ self.assertEqual(n_conf, 201)
+ self.assertEqual(n_particles, 2)
+ self.assertEqual(n_dim, 3)
+
+ def test_forces_in_singlexyzfile_1(self):
+ parser = getparser("forces/singlexyzfile/1")
+ forces = parser.get_unformatted_quantity("particle_forces")
+ n_conf = forces.shape[0]
+ n_particles = forces.shape[1]
+ n_dim = forces.shape[2]
+ self.assertEqual(n_conf, 1)
+ self.assertEqual(n_particles, 2)
+ self.assertEqual(n_dim, 3)
+
+ def test_forces_in_singlexyzfile_0(self):
+ parser = getparser("forces/singlexyzfile/0")
+ forces = parser.get_unformatted_quantity("particle_forces")
+ self.assertEqual(forces, None)
+
if __name__ == '__main__':
- # logging.basicConfig(level=logging.DEBUG)
+ logging.getLogger().setLevel(logging.ERROR)
unittest.main()
+ # suite = unittest.TestLoader().loadTestsFromTestCase(TestForces)
+ # unittest.TextTestRunner(verbosity=2).run(suite)
diff --git a/cp2kparser/tests/cp2k_2.6.2/test.py b/cp2kparser/tests/cp2k_2.6.2/test.py
deleted file mode 100644
index 80b451219afe1715df6239979bf66c36706ed160..0000000000000000000000000000000000000000
--- a/cp2kparser/tests/cp2k_2.6.2/test.py
+++ /dev/null
@@ -1,9 +0,0 @@
-if __name__ == '__main__':
- parser = getparser("forces/outputfile/n")
- forces = parser.get_unformatted_quantity("particle_forces")
- n_conf = len(forces)
- n_particles = len(forces[0])
- self.assertEqual(n_conf, 200)
- self.assertEqual(n_particles, 3)
- print "Number of force configuration: " + str(n_conf)
- print "Number of atoms: " + str(n_particles)