diff --git a/README.md b/README.md
index a6981dc0e11249a86a514d360f94021990ed22a5..98588c2f184a678b68469c5d5dea4c4a4bb92334 100644
--- a/README.md
+++ b/README.md
@@ -1,23 +1,74 @@
# CP2K NoMaD Parser
+This is the parser for [CP2K](https://www.cp2k.org/).
+It is part of the [NOMAD Laboratory](http://nomad-lab.eu).
-# QuickStart
-- Clone repository
+#Installation
- ```shell
+## Within NOMAD
+When used within the NOMAD Laboratory, this parser will be available as a
+submodule of the nomad-lab-base repository. You can download the base repository
+with the command:
+
+```sh
+ git clone --recursive git@gitlab.mpcdf.mpg.de:nomad-lab/nomad-lab-base.git
+```
+
+And the installation will be done according to the instruction found in
+https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-lab-base/wikis/how-to-write-a-parser#shell-commands
+
+## Standalone Installation
+The parser is also available as a standalone package within the repository:
+
+```sh
git clone git@gitlab.mpcdf.mpg.de:nomad-lab/parser-cp2k.git
- ```
+```
-- Run setup by running the setup.py script. For local, user specific install
- without sudo permissions use (omit --user for a system-wide install):
+If used in this standalone mode you can use the installation script
+parser-cp2k/parser/parser-cp2k/setup.py with the folllowing command
- ```shell
+```sh
python setup.py install --user
- ```
-
-# Structure
-Currently the python package is divided the following subpackages:
-- utils: Generic utility classes and base classes
-- parsing: The classes that actually define the parser functionality.
+```
+
+After the local install the parser will be available to python import under the name
+'cp2kparser'.
+
+# Usage
+
+## Within NOMAD
+The scala layer can access the parser throught the scalainterface.py file.
+
+## Standalone
+The parser can be used in a python only standalone mode with a separate
+'nomadtoolkit' package. In this local mode the parser can be like this:
+
+```python
+ from nomadtoolkit import Analyzer
+ from cp2kparser import CP2KParser
+
+ # Initialize the contents and the parser you want to use.
+ paths = "/home/lauri/Dropbox/nomad-dev/parser-cp2k/parser/parser-cp2k/cp2kparser/tests/cp2k_2.6.2/functionals/lda"
+ parser = CP2KParser(contents=paths)
+
+ # Initialize the analyzer. The analyzer will initialize the parser with a local
+ # backend so that the results will be available as a python dictionary.
+ analyzer = Analyzer(parser)
+ results = analyzer.parse()
+ cell = results["simulation_cell"]
+ n_atoms = results["number_of_atoms"]
+ atom_position = results["atom_position"]
+ atom_label = results["atom_label"]
+
+ print cell.value
+ print n_atoms.value
+ print atom_position.value
+ print atom_label.value
+```
+
+This standalone python-only mode is primarily for people who want to easily
+access the parser without the need to setup the whole "NOMAD Stack". It is also
+used when running unit tests. The nomadtoolkit package is currently used by the
+developer only and is thus not available through gitlab.
# Tools and Methods
diff --git a/parser/parser-cp2k/cp2kparser/scalainterface.py b/parser/parser-cp2k/cp2kparser/scalainterface.py
index 4425cd70bce81ef1ebacf6dc0cc20e18426a0f93..43119e6f9aac5b6d26c807c9f5b4a46371817291 100644
--- a/parser/parser-cp2k/cp2kparser/scalainterface.py
+++ b/parser/parser-cp2k/cp2kparser/scalainterface.py
@@ -1,13 +1,14 @@
"""
This is the access point to the parser for the scala layer in the nomad project.
"""
+import setup_paths
import os
from cp2kparser import CP2KParser
from cp2kparser.parsing.versions.cp2k262.outputparser import CP2KOutputParser
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
from nomadcore.simple_parser import mainFunction
-# This is what should be called by the scala layer to run the parser. Currently
+# This is what gets run when the scala layer calls for this parser. Currently
# only the outputparser is used because the scala layer doesn't support
# auxiliary files. Also the version identification is skipped and the structure
# used in CP2K 2.6.2 is assumed.
@@ -19,7 +20,7 @@ if __name__ == "__main__":
outputparser = CP2KOutputParser(None, None)
# Setup the metainfos
- metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)), "../../../../../nomad-meta-info/meta_info/nomad_meta_info/{}".format(cp2kparser.get_metainfo_filename())))
+ metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)), "../../../../../nomad-meta-info/meta_info/nomad_meta_info/cp2k.nomadmetainfo.json"))
metaInfoEnv, warnings = loadJsonFile(filePath=metaInfoPath, dependencyLoader=None, extraArgsHandling=InfoKindEl.ADD_EXTRA_ARGS, uri=None)
# Parser info
diff --git a/parser/parser-cp2k/cp2kparser/setup_paths.py b/parser/parser-cp2k/cp2kparser/setup_paths.py
new file mode 100644
index 0000000000000000000000000000000000000000..bb2e19394a321f358a0cc0bb943f85c498d09ba4
--- /dev/null
+++ b/parser/parser-cp2k/cp2kparser/setup_paths.py
@@ -0,0 +1,17 @@
+"""
+Setups the python-common lirary in the PYTHONPATH system variable.
+"""
+import sys
+import os
+import os.path
+
+baseDir = os.path.dirname(os.path.abspath(__file__))
+commonDir = os.path.normpath(os.path.join(baseDir, "../../../../../python-common/common/python"))
+parserDir = os.path.normpath(os.path.join(baseDir, "../../parser-cp2k"))
+
+# Using sys.path.insert(1, ...) instead of sys.path.insert(0, ...) based on
+# this discusssion:
+# http://stackoverflow.com/questions/10095037/why-use-sys-path-appendpath-instead-of-sys-path-insert1-path
+if not commonDir in sys.path:
+ sys.path.insert(1, commonDir)
+ sys.path.insert(1, parserDir)
diff --git a/parser/parser-cp2k/cp2kparser/utils/baseclasses.py b/parser/parser-cp2k/cp2kparser/utils/baseclasses.py
index baf69bac1ad76e7b38e794058cb34c9c1ae69907..35da58c6a646bae0739879c8f8f0b329a3cafa07 100644
--- a/parser/parser-cp2k/cp2kparser/utils/baseclasses.py
+++ b/parser/parser-cp2k/cp2kparser/utils/baseclasses.py
@@ -372,6 +372,14 @@ class FileParser(object):
"""
return self.root_matcher.allMetaNames()
+ def startedParsing(self, fInName, parser):
+ """Function is called when the parsing starts.
+
+ Get compiled parser.
+ Later one can compile a parser for parsing an external file.
+ """
+ self.parser = parser
+
#===============================================================================
class ParserContext(object):
diff --git a/parser/parser-cp2k/setup.py b/parser/parser-cp2k/setup.py
index 03a5a1dec528a2f0155384f86e0d5e090cab80ea..cbd18ae1e426912ccbc5880e63564f98df002f48 100644
--- a/parser/parser-cp2k/setup.py
+++ b/parser/parser-cp2k/setup.py
@@ -1,11 +1,15 @@
-from setuptools import setup, find_packages
+"""
+This is a setup script for installing the parser locally on python path with
+all the required dependencies. Used mainly for local testing.
+"""
+from setuptools import setup
#===============================================================================
def main():
# Start package setup
setup(
- name="cp2karser",
+ name="cp2kparser",
version="0.1",
include_package_data=True,
package_data={
@@ -19,7 +23,6 @@ def main():
install_requires=[
'pint',
'numpy',
- 'ase'
],
zip_safe=False
)
diff --git a/test/examples/BASIS_SET b/test/examples/BASIS_SET
new file mode 100644
index 0000000000000000000000000000000000000000..01635d87523bab45f369abb4163dc87454c2cd32
--- /dev/null
+++ b/test/examples/BASIS_SET
@@ -0,0 +1,4046 @@
+################################################################################
+#
+# Basis set data base file for Quickstep
+#
+# History: - Creation (12.12.1999, Matthias Krack)
+# - GTH PP basis sets for first-row transition metals added
+# (18.03.03,MK)
+# - GTH PP basis sets for PBE added
+# (08.09.03,MK)
+#
+################################################################################
+#
+# Basis set format:
+#
+# Element symbol Name of the basis set Alias names
+# nset (repeat the following block of lines nset times)
+# n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)
+# a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax
+# a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax
+# . . . . .
+# . . . . .
+# . . . . .
+# a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax
+# a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax
+#
+#
+# nset : Number of exponent sets
+# n : Principle quantum number (only for orbital label printing)
+# lmax : Maximum angular momentum quantum number l
+# lmin : Minimum angular momentum quantum number l
+# nshell(l): Number of shells for angular momentum quantum number l
+# a : Exponent
+# c : Contraction coefficient
+#
+################################################################################
+#
+# Roos Augmented Double Zeta ANO basis sets
+#
+# Elements Contraction Reference
+#
+# H: (8s,4p) -> [3s,2p] [1]
+# He: (9s,4p) -> [3s,2p] [1]
+# Li - Ne: (14s,9p,4d) -> [4s,3p,2d] [1]
+# Na - Ar: (17s,12p,5d) -> [5s,4p,2d] [2]
+# K - Ca: (17s,12p,4d) -> [6s,5p,3d] [2]
+#
+# Sc - Zn: (21s,15p,10d,6f) -> [6s,5p,4d,2f] [3]
+#
+# [1] P.-O. Widmark, P. A. Malmqvist and B. Roos,
+# Theor. Chim. Acta, 77, 291 (1990)
+# [2] P.-O. Widmark, B. J. Persson and B. Roos,
+# Theor. Chim. Acta, 79, 419 (1991)
+# [3] R. Pou-Amerigo, M. Merchan, I. Nebot-Gil, P.O. Widmark and B. Roos,
+# Theor. Chim. Acta, 92, 149 (1995)
+#
+################################################################################
+#
+H DZ-ANO
+ 2
+ 1 0 0 8 3
+ 188.6144500000 0.0009639000 -0.0013119000 0.0024224000
+ 28.2765960000 0.0074920000 -0.0103451000 0.0203382000
+ 6.4248300000 0.0375954000 -0.0504953000 0.0896394000
+ 1.8150410000 0.1433950000 -0.2073855000 0.4422907000
+ 0.5910630000 0.3486363000 -0.4350885000 0.5757144000
+ 0.2121490000 0.4382974000 -0.0247297000 -0.9802890000
+ 0.0798910000 0.1651066000 0.3225260000 -0.6721538000
+ 0.0279620000 0.0210229000 0.7072754000 1.1417685000
+ 2 1 1 4 2
+ 2.3050000000 0.1127902000 -0.2108688000
+ 0.8067500000 0.4185075000 -0.5943796000
+ 0.2823620000 0.4700077000 0.0896889000
+ 0.0988270000 0.1826260000 0.8611634000
+#
+O DZ-ANO
+ 3
+ 1 0 0 14 4
+ 105374.9500000000 0.0000459000 -0.0000105000 0.0000090000 -0.0000109000
+ 15679.2400000000 0.0003607000 -0.0000825000 0.0000705000 -0.0000822000
+ 3534.5447000000 0.0019198000 -0.0004412000 0.0003757000 -0.0004675000
+ 987.3651600000 0.0082067000 -0.0018864000 0.0016146000 -0.0018465000
+ 315.9787500000 0.0297257000 -0.0069540000 0.0059340000 -0.0075585000
+ 111.6542800000 0.0904558000 -0.0217208000 0.0187866000 -0.0210868000
+ 42.6994510000 0.2174054000 -0.0568513000 0.0494683000 -0.0667511000
+ 17.3955960000 0.3687657000 -0.1139635000 0.1030399000 -0.1093673000
+ 7.4383090000 0.3372798000 -0.1620201000 0.1620586000 -0.2731431000
+ 3.2228620000 0.0967505000 -0.0333800000 0.0009367000 0.2097137000
+ 1.2538770000 0.0025674000 0.3655068000 -0.8224251000 1.2034807000
+ 0.4951550000 0.0013746000 0.5520031000 -0.1017902000 -0.6774694000
+ 0.1916650000 -0.0001410000 0.2236393000 0.4253939000 -1.4298840000
+ 0.0670830000 0.0000683000 0.0065745000 0.6877028000 1.4891068000
+ 2 1 1 9 3
+ 200.0000000000 0.0008933000 -0.0008384000 0.0012618000
+ 46.5333670000 0.0073690000 -0.0068491000 0.0111628000
+ 14.6218090000 0.0349392000 -0.0328505000 0.0518316000
+ 5.3130640000 0.1152985000 -0.1100060000 0.1978845000
+ 2.1025250000 0.2583231000 -0.3135263000 0.5707652000
+ 0.8502230000 0.3696231000 -0.3196011000 -0.1789291000
+ 0.3375970000 0.3238789000 0.2217243000 -0.8982077000
+ 0.1288920000 0.1467989000 0.5622616000 0.2666643000
+ 0.0451120000 0.0336127000 0.3013251000 0.6258994000
+ 3 2 2 4 2
+ 3.7500000000 0.1284934000 -0.2182055000
+ 1.3125000000 0.5211884000 -0.4817695000
+ 0.4593750000 0.4345784000 0.1357595000
+ 0.1607810000 0.1457409000 0.8297734000
+#
+Si DZ-ANO
+ 4
+ 1 0 0 17 5
+ 250095.9700000000 0.0000681500 -0.0000182000 0.0000047000 -0.0000049000 0.0000068800
+ 35803.2000000000 0.0004801700 -0.0001278000 0.0000330500 -0.0000348000 0.0000473500
+ 10522.4830000000 0.0015962600 -0.0004265000 0.0001106400 -0.0001149000 0.0001652200
+ 3701.7745000000 0.0054750700 -0.0014618000 0.0003777800 -0.0004007000 0.0005308800
+ 1399.3933000000 0.0169370600 -0.0045845000 0.0011912000 -0.0012329000 0.0017985200
+ 548.3889500000 0.0504178400 -0.0138701000 0.0035922800 -0.0038201000 0.0050352300
+ 219.3626900000 0.1345026700 -0.0391782000 0.0102427300 -0.0106138000 0.0155996000
+ 88.8822590000 0.2947640100 -0.0963506000 0.0253036400 -0.0270878000 0.0356862000
+ 36.3233770000 0.4127972600 -0.1817620000 0.0493252100 -0.0512202000 0.0786378100
+ 14.9334630000 0.2188576000 -0.1452339000 0.0404961600 -0.0466301000 0.0494893100
+ 6.1663485000 0.0135263100 0.2298980700 -0.0698564000 0.0919014000 -0.1113745000
+ 2.5545565000 0.0047876100 0.6237984700 -0.2541120000 0.2690132700 -0.5522929000
+ 1.0609507000 -0.0023509000 0.3154358200 -0.2861133000 0.4607770300 -0.3884090000
+ 0.4415024000 0.0015770000 -0.0027626000 0.2463941500 -1.0562010000 2.9534782000
+ 0.1840168000 -0.0009118000 0.0090372200 0.6801918100 -0.7847112000 -2.8556020000
+ 0.0767962000 0.0004164400 -0.0039062000 0.2896670600 1.2042630000 0.0921528600
+ 0.0307185000 -0.0001140000 0.0011114400 0.0241482300 0.2967985900 1.0348260000
+ 2 1 1 12 4
+ 843.5338200000 0.0007436900 -0.0001574000 0.0001660200 -0.0001925000
+ 204.9072600000 0.0055201500 -0.0011656000 0.0011978900 -0.0011519000
+ 72.2487870000 0.0241128700 -0.0051529000 0.0054575000 -0.0064766000
+ 27.9613650000 0.0888357300 -0.0191723000 0.0196283200 -0.0182754000
+ 11.2322820000 0.2349425100 -0.0523132000 0.0558657900 -0.0680060000
+ 4.5969373000 0.3973225000 -0.0900087000 0.0919795600 -0.0775832000
+ 1.9014833000 0.3618118500 -0.0925012000 0.1150392100 -0.2143299000
+ 0.7917828000 0.1052477300 0.0387090900 -0.0648366000 0.2557204800
+ 0.3311662000 0.0025655500 0.3415276900 -0.6831822000 1.0777334000
+ 0.1389423000 0.0017732900 0.4611056100 -0.1636095000 -1.2446840000
+ 0.0584257000 -0.0004541000 0.2585592100 0.6175016400 -0.3835503000
+ 0.0233703000 0.0001788100 0.0756656000 0.4409777500 1.0225198000
+ 3 2 2 5 2
+ 2.0105333000 0.0222105100 -0.0019527000
+ 0.7910981000 0.1035698000 0.1535609200
+ 0.3112787000 0.5081316400 0.4895933200
+ 0.1224809000 0.3511753500 0.1138756000
+ 0.0489924000 0.2507112700 -0.9848990000
+ 4 3 3 2 1
+ 0.8000000000 0.7000000000
+ 0.3000000000 0.4000000000
+#
+################################################################################
+#
+# DZVP basis sets for allelectron calculations
+#
+# Segmented contraction
+#
+################################################################################
+#
+H (41) DZV-ALLELECTRON DZV-ALL
+ 2
+ 1 0 0 4 1
+ 50.9991800000 0.0096604760
+ 7.4832180000 0.0737288600
+ 1.7774680000 0.2958581000
+ 0.5193295000 0.7159053000
+ 2 0 0 1 1
+ 0.1541100000 1.0000000000
+#
+H (41/1) DZVP-ALLELECTRON DZVP-ALL
+ 3
+ 1 0 0 4 1
+ 50.9991800000 0.0096604760
+ 7.4832180000 0.0737288600
+ 1.7774680000 0.2958581000
+ 0.5193295000 0.7159053000
+ 2 0 0 1 1
+ 0.1541100000 1.0000000000
+ 2 1 1 1 1
+ 0.7000000000 1.0000000000
+#
+He (51) DZV-ALLELECTRON DZV-ALL
+ 2
+ 1 0 0 5 1
+ 221.3880300000 0.0027491019
+ 33.2619660000 0.0208657650
+ 7.5616549000 0.0970588380
+ 2.0855990000 0.2807288500
+ 0.6143391600 0.4742218300
+ 2 0 0 1 1
+ 0.1829212000 0.3055012900
+#
+He (51/1) DZVP-ALLELECTRON DZVP-ALL
+ 3
+ 1 0 0 5 1
+ 221.3880300000 0.0027491019
+ 33.2619660000 0.0208657650
+ 7.5616549000 0.0970588380
+ 2.0855990000 0.2807288500
+ 0.6143391600 0.4742218300
+ 2 0 0 1 1
+ 0.1829212000 0.3055012900
+ 2 1 1 1 1
+ 0.7000000000 1.0000000000
+#
+Li (6111/311) DZVP-ALLELECTRON DZVP-ALL
+ 7
+ 1 0 0 6 1
+ 605.7054000000 0.0022800000
+ 90.8609100000 0.0174600000
+ 20.6312700000 0.0834000000
+ 5.7384460000 0.2607400000
+ 1.7515260000 0.4726300000
+ 0.5463901000 0.3090700000
+ 2 0 0 1 1
+ 0.8427234000 1.0000000000
+ 3 0 0 1 1
+ 0.0674483300 1.0000000000
+ 4 0 0 1 1
+ 0.0253733200 1.0000000000
+ 2 1 1 3 1
+ 2.7700000000 0.0119900000
+ 0.6300000000 0.0543800000
+ 0.1850000000 0.1724600000
+ 3 1 1 1 1
+ 0.0544000000 1.0000000000
+ 4 1 1 1 1
+ 0.0160000000 1.0000000000
+#
+Li (621/1/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL
+ 5
+ 1 0 0 6 1
+ 605.7054000000 -0.0022870220
+ 90.8609100000 -0.0174528000
+ 20.6312700000 -0.0836970200
+ 5.7384460000 -0.2597485000
+ 1.7515260000 -0.4794613000
+ 0.5463901000 -0.3233006000
+ 2 0 0 2 1
+ 0.8427234000 0.0748609200
+ 0.0674483300 -0.6546490000
+ 3 0 0 1 1
+ 0.0253733200 1.0000000000
+ 2 1 1 1 1
+ 0.0773000000 1.0000000000
+ 3 2 2 1 1
+ 0.1220000000 1.0000000000
+#
+Be (621/1/1) DZVP-ALLELECTRON DZVP-ALL
+ 5
+ 1 0 0 6 1
+ 1203.4140000000 0.0020504250
+ 180.2457000000 0.0157077700
+ 40.8000500000 0.0768315300
+ 11.3365400000 0.2480252000
+ 3.5034830000 0.4798452000
+ 1.1091220000 0.3371459000
+ 2 0 0 2 1
+ 1.9593420000 -0.0750455400
+ 0.1652013000 0.5813557000
+ 3 0 0 1 1
+ 0.0552207800 1.0000000000
+ 2 1 1 1 1
+ 0.1500000000 1.0000000000
+ 3 2 2 1 1
+ 0.2500000000 1.0000000000
+#
+B (621/41/1) DZVP-ALLELECTRON DZVP-ALL
+ 6
+ 1 0 0 6 1
+ 1915.1670000000 -0.0020395200
+ 287.1831000000 -0.0155965800
+ 65.1571700000 -0.0762442400
+ 18.1958300000 -0.2479244000
+ 5.7015380000 -0.4790823000
+ 1.8438370000 -0.3352953000
+ 2 0 0 2 1
+ 3.4914300000 0.0774223700
+ 0.3050560000 -0.5741239000
+ 3 0 0 1 1
+ 0.0964865000 1.0000000000
+ 2 1 1 4 1
+ 11.6874200000 0.0150861200
+ 2.6307750000 0.0888157000
+ 0.7442269000 0.2903682000
+ 0.2304761000 0.4994433000
+ 3 1 1 1 1
+ 0.0699380500 1.0000000000
+ 3 2 2 1 1
+ 0.4000000000 1.0000000000
+#
+C (621/41/1) DZVP-ALLELECTRON DZVP-ALL
+ 6
+ 1 0 0 6 1
+ 2808.0640000000 0.0020178300
+ 421.1383000000 0.0154332000
+ 95.5866200000 0.0755815500
+ 26.7390000000 0.2478282000
+ 8.4328270000 0.4793725000
+ 2.7605820000 0.3338344000
+ 2 0 0 2 1
+ 5.4470040000 -0.0778407700
+ 0.4792422000 0.5689560000
+ 3 0 0 1 1
+ 0.1461565000 1.0000000000
+ 2 1 1 4 1
+ 18.1308500000 0.0158547300
+ 4.0998830000 0.0956827700
+ 1.1858370000 0.3049119000
+ 0.3685974000 0.4935017000
+ 3 1 1 1 1
+ 0.1097200000 1.0000000000
+ 3 2 2 1 1
+ 0.6000000000 1.0000000000
+#
+N (621/41/1) DZVP-ALLELECTRON DZVP-ALL
+ 6
+ 1 0 0 6 1
+ 3845.4150000000 0.0020186080
+ 577.5332000000 0.0154077600
+ 131.3198000000 0.0753714000
+ 36.8237800000 0.2482122000
+ 11.6701200000 0.4798274000
+ 3.8542600000 0.3318012000
+ 2 0 0 2 1
+ 7.8295610000 -0.0776668700
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+#
+O (621/41/1) DZVP-ALLELECTRON DZVP-ALL
+ 6
+ 1 0 0 6 1
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+#
+F (621/41/1) DZVP-ALLELECTRON DZVP-ALL
+ 6
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+#
+Ne (621/41/1) DZVP-ALLELECTRON DZVP-ALL
+ 6
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+#
+Na (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
+ 8
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+#
+Na (6321/411/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL
+ 8
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+#
+Mg (6321/411/1) DZVP-ALLELECTRON DZVP-ALL
+ 8
+ 1 0 0 6 1
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+#
+Al (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
+ 8
+ 1 0 0 6 1
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+#
+Si (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
+ 8
+ 1 0 0 6 1
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+#
+P (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
+ 8
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+#
+S (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
+ 8
+ 1 0 0 6 1
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+#
+Cl (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
+ 8
+ 1 0 0 6 1
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+#
+Ar (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
+ 8
+ 1 0 0 6 1
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+#
+K (63321/5211/1) DZVP-ALLELECTRON DZVP-ALL
+ 10
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+#
+Cu (63321/531/41*) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL
+ 10
+ 1 0 0 6 1
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+#
+Cu (63321/531/41) DZVP-ALLELECTRON DZVP-ALL
+ 10
+ 1 0 0 6 1
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+ 2 0 0 3 1
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+ 3 0 0 3 1
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+ 2.2528310000 0.8250000000
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+#
+Cu (633111/5211/311) TZVP-ALLELECTRON TZVP-ALL
+ 13
+ 1 0 0 6 1
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+#
+Zn (63321/531/41) DZVP-ALLELECTRON DZVP-ALL
+ 10
+ 1 0 0 6 1
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+ 3 0 0 3 1
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+ 4 0 0 2 1
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+ 5 0 0 1 1
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+ 2 1 1 5 1
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+ 3 2 2 4 1
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+ 10.4237600000 -0.2760500000
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+ 4 2 2 1 1
+ 0.1720000000 1.0000000000
+#
+Br (63321/5321/41) DZVP-ALLELECTRON DZVP-ALL
+ 11
+ 1 0 0 6 1
+ 115354.1000000000 0.0016893780
+ 17308.3900000000 0.0129218500
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+ 1107.7720000000 0.2228721000
+ 359.6334000000 0.4668337000
+ 123.6999000000 0.3726870000
+ 2 0 0 3 1
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+ 28.2681300000 -0.6294377000
+ 11.7505700000 -0.4449871000
+ 3 0 0 3 1
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+ 3.6088260000 -0.7272457000
+ 1.5164870000 -0.4055866000
+ 4 0 0 2 1
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+ 0.4093415000 -0.7163121000
+ 5 0 0 1 1
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+ 3 1 1 3 1
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+ 3.5160330000 0.5437991000
+ 1.4307380000 0.2357859000
+ 4 1 1 2 1
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+ 0.2656835000 -0.5395416000
+ 5 1 1 1 1
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+ 3 2 2 4 1
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+ 5.5384710000 0.5281856000
+ 1.6848170000 0.4047724000
+ 4 2 2 1 1
+ 0.3620000000 1.0000000000
+#
+################################################################################
+#
+# DZVP basis sets for allelectron calculations optimized for the PADE (LDA)
+# exchange-correlation functional
+#
+# Shared exponents (family basis sets)
+#
+################################################################################
+#
+H DZV-ALL-PADE
+ 1
+ 1 0 0 5 2
+ 47.6766821949 -0.0039912598 0.0000000000
+ 7.2138252786 -0.0254871433 0.0000000000
+ 1.6553477814 -0.1498103667 0.0000000000
+ 0.4620756821 -0.2465524925 0.0000000000
+ 0.1633279056 -0.6895969065 1.0000000000
+#
+H DZVP-ALL-PADE
+ 2
+ 1 0 0 5 2
+ 47.6766821949 -0.0039912598 0.0000000000
+ 7.2138252786 -0.0254871433 0.0000000000
+ 1.6553477814 -0.1498103667 0.0000000000
+ 0.4620756821 -0.2465524925 0.0000000000
+ 0.1633279056 -0.6895969065 1.0000000000
+ 2 1 1 1 1
+ 0.7000000000 1.0000000000
+#
+He DZV-ALL-PADE
+ 1
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+Ar DZVP-ALL-PADE
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+#
+################################################################################
+#
+# DZVP basis sets for allelectron calculations optimized for the PADE (LDA)
+# exchange-correlation functional
+#
+# Shared exponents (family basis sets)
+#
+# NEW
+#
+################################################################################
+#
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+Si DZVP-ALL-PADE-NEW-CONFINED
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+#
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+Cl DZVP-ALL-PADE-NEW
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+Ar DZVP-ALL-PADE-NEW
+ 2
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+#
+################################################################################
+#
+# TZVP basis sets for allelectron calculations optimized for the PADE (LDA)
+# exchange-correlation functional
+#
+# Shared exponents (family basis sets)
+#
+################################################################################
+#
+H TZV-ALL-PADE
+ 1
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+#
+He TZV-ALL-PADE
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+#
+He TZVP-ALL-PADE
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+B TZVP-ALL-PADE
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+N TZVP-ALL-PADE
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+O TZVP-ALL-PADE
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+Ne TZVP-ALL-PADE
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+Al TZVP-ALL-PADE
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+Si TZVP-ALL-PADE
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+ 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000
+ 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000
+ 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000
+ 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 1.0000000000 0.0000000000 -0.0131604244 -0.5256989764 1.0000000000 0.0000000000
+ 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 0.0000000000 1.0000000000 0.0021025311 -0.5604030966 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.4500000000 1.0000000000
+#
+P TZVP-ALL-PADE
+ 2
+ 1 0 1 12 5 4
+ 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000
+ 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000
+ 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000
+ 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000
+ 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000
+ 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000
+ 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000
+ 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 1.0000000000 0.0000000000 -0.0060298501 -0.5504601345 1.0000000000 0.0000000000
+ 0.1040262651 0.0001624777 0.0012215196 0.4569656329 0.0000000000 1.0000000000 0.0003271252 -0.5191181650 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.5500000000 1.0000000000
+#
+S TZVP-ALL-PADE
+ 2
+ 1 0 1 12 5 4
+ 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000
+ 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000
+ 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000
+ 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000
+ 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000
+ 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000
+ 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000
+ 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 1.0000000000 0.0000000000 0.0006566296 -0.5644015152 1.0000000000 0.0000000000
+ 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 0.0000000000 1.0000000000 -0.0009601988 -0.4712031290 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.6500000000 1.0000000000
+#
+Cl TZVP-ALL-PADE
+ 2
+ 1 0 1 12 5 4
+ 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000
+ 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000
+ 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000
+ 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000
+ 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000
+ 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000
+ 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000
+ 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 1.0000000000 0.0000000000 0.0044892009 -0.5671711751 1.0000000000 0.0000000000
+ 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 0.0000000000 1.0000000000 -0.0015760776 -0.4254457201 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.7500000000 1.0000000000
+#
+Ar TZVP-ALL-PADE
+ 2
+ 1 0 1 12 5 4
+ 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000
+ 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000
+ 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000
+ 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000
+ 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000
+ 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000
+ 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000
+ 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 1.0000000000 0.0000000000 0.0056716141 -0.5665305364 1.0000000000 0.0000000000
+ 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 0.0000000000 1.0000000000 -0.0017347653 -0.3971352648 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.8500000000 1.0000000000
+#
+################################################################################
+#
+# DZVP basis sets for allelectron calculations optimized for the BLYP
+# (Becke-Lee-Yang-Parr) exchange-correlation functional
+#
+# Shared exponents (family basis sets)
+#
+################################################################################
+#
+H DZV-ALL-BLYP
+ 1
+ 1 0 0 5 2
+ 47.6766821949 -0.0043584463 0.0000000000
+ 7.2138252786 -0.0280413054 0.0000000000
+ 1.6553477814 -0.1607911988 0.0000000000
+ 0.4620756821 -0.2616974130 0.0000000000
+ 0.1633279056 -0.6663250351 1.0000000000
+#
+H DZVP-ALL-BLYP
+ 2
+ 1 0 0 5 2
+ 47.6766821949 -0.0043584463 0.0000000000
+ 7.2138252786 -0.0280413054 0.0000000000
+ 1.6553477814 -0.1607911988 0.0000000000
+ 0.4620756821 -0.2616974130 0.0000000000
+ 0.1633279056 -0.6663250351 1.0000000000
+ 2 1 1 1 1
+ 0.7000000000 1.0000000000
+#
+################################################################################
+#
+# TZVP basis sets for allelectron calculations optimized for the BLYP
+# (Becke-Lee-Yang-Parr) exchange-correlation functional
+#
+# Shared exponents (family basis sets)
+#
+################################################################################
+#
+O TZVP-ALL-BLYP
+ 2
+ 1 0 1 9 4 3
+ 8664.6907364270 -0.0010398418 0.0002426467 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 1304.2944310248 -0.0079828203 0.0018962898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 295.9693605095 -0.0406371136 0.0096067682 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 82.2047238380 -0.1536198678 0.0392806838 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 25.1299697483 -0.4014912128 0.1153729549 0.0000000000 0.0000000000 -0.0218982495 0.0000000000 0.0000000000
+ 8.1128473457 -0.4659531883 0.2128198124 0.0000000000 0.0000000000 -0.0836678585 0.0000000000 0.0000000000
+ 2.5105499839 -0.0915561133 -0.0513764869 0.0000000000 0.0000000000 -0.2995070193 0.0000000000 0.0000000000
+ 0.7657968411 0.0075189734 -0.7008547943 1.0000000000 0.0000000000 -0.4814704278 1.0000000000 0.0000000000
+ 0.2109431242 -0.0018090393 -0.3792651362 0.0000000000 1.0000000000 -0.3804918653 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.8000000000 1.0000000000
+#
+F TZVP-ALL-BLYP
+ 2
+ 1 0 1 9 4 3
+ 11534.0506179760 -0.0009798237 0.0002305539 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 1736.4518540745 -0.0075252319 0.0018012871 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 393.7045510622 -0.0384982409 0.0091753398 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 108.8690799446 -0.1483161618 0.0381319658 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 32.9489612499 -0.4001274801 0.1157679180 0.0000000000 0.0000000000 -0.0219498202 0.0000000000 0.0000000000
+ 10.5255415538 -0.4733020735 0.2166396110 0.0000000000 0.0000000000 -0.0867958235 0.0000000000 0.0000000000
+ 3.2533274751 -0.0924284355 -0.0553420468 0.0000000000 0.0000000000 -0.3063025367 0.0000000000 0.0000000000
+ 0.9849075495 0.0071803551 -0.7013315907 1.0000000000 0.0000000000 -0.4827220806 1.0000000000 0.0000000000
+ 0.2674718721 -0.0017014451 -0.3775933468 0.0000000000 1.0000000000 -0.3732467322 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 1.0000000000 1.0000000000
+#
+################################################################################
+#
+# 6-31G* basis sets for allelectron calculations
+#
+################################################################################
+#
+H 6-31G*
+ 2
+ 1 0 0 3 1
+ 18.7311369600 0.0334946043
+ 2.8253943650 0.2347269535
+ 0.6401216923 0.8137573262
+ 2 0 0 1 1
+ 0.1612777588 1.0000000000
+#
+He 6-31G*
+ 2
+ 1 0 0 3 1
+ 38.4216340000 0.0237660000
+ 5.7780300000 0.1546790000
+ 1.2417740000 0.4696300000
+ 2 0 0 1 1
+ 0.2979640000 1.0000000000
+#
+Li 6-31G*
+ 4
+ 1 0 0 6 1
+ 642.4189150000 0.0021426078
+ 96.7985153000 0.0162088715
+ 22.0911212000 0.0773155725
+ 6.2010702500 0.2457860520
+ 1.9351176800 0.4701890040
+ 0.6367357890 0.3454708450
+ 2 0 1 3 1 1
+ 2.3249184080 -0.0350917459 0.0089415080
+ 0.6324303556 -0.1912328440 0.1410094640
+ 0.0790534347 1.0839878000 0.9453636950
+ 3 0 1 1 1 1
+ 0.0359619718 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.2000000000 1.0000000000
+#
+Be 6-31G*
+ 4
+ 1 0 0 6 1
+ 1264.5856900000 0.0019447576
+ 189.9368060000 0.0148350520
+ 43.1590890000 0.0720905463
+ 12.0986627000 0.2371541500
+ 3.8063232200 0.4691986520
+ 1.2728903000 0.3565202280
+ 2 0 1 3 1 1
+ 3.1964630980 -0.1126487290 0.0559801998
+ 0.7478133038 -0.2295064090 0.2615506110
+ 0.2199663302 1.1869167700 0.7939723390
+ 3 0 1 1 1 1
+ 0.0823099007 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.4000000000 1.0000000000
+#
+B 6-31G*
+ 4
+ 1 0 0 6 1
+ 2068.8822500000 0.0018662746
+ 310.6495700000 0.0142514817
+ 70.6830330000 0.0695516185
+ 19.8610803000 0.2325729330
+ 6.2993048400 0.4670787120
+ 2.1270269700 0.3634314400
+ 2 0 1 3 1 1
+ 4.7279710710 -0.1303937970 0.0745975799
+ 1.1903377360 -0.1307889510 0.3078466770
+ 0.3594116829 1.1309444800 0.7434568340
+ 3 0 1 1 1 1
+ 0.1267512469 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.6000000000 1.0000000000
+#
+C 6-31G*
+ 4
+ 1 0 0 6 1
+ 3047.5248800000 0.0018347371
+ 457.3695180000 0.0140373228
+ 103.9486850000 0.0688426222
+ 29.2101553000 0.2321844430
+ 9.2866629600 0.4679413480
+ 3.1639269600 0.3623119850
+ 2 0 1 3 1 1
+ 7.8682723500 -0.1193324200 0.0689990666
+ 1.8812885400 -0.1608541520 0.3164239610
+ 0.5442492580 1.1434564400 0.7443082910
+ 3 0 1 1 1 1
+ 0.1687144782 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.8000000000 1.0000000000
+#
+N 6-31G*
+ 4
+ 1 0 0 6 1
+ 4173.5114600000 0.0018347722
+ 627.4579110000 0.0139946270
+ 142.9020930000 0.0685865518
+ 40.2343293000 0.2322408730
+ 12.8202129000 0.4690699480
+ 4.3904370100 0.3604551990
+ 2 0 1 3 1 1
+ 11.6263618600 -0.1149611820 0.0675797439
+ 2.7162798070 -0.1691174790 0.3239072960
+ 0.7722183966 1.1458519500 0.7408951400
+ 3 0 1 1 1 1
+ 0.2120314975 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.8000000000 1.0000000000
+#
+O 6-31G*
+ 4
+ 1 0 0 6 1
+ 5484.6716600000 0.0018310744
+ 825.2349460000 0.0139501722
+ 188.0469580000 0.0684450781
+ 52.9645000000 0.2327143360
+ 16.8975704000 0.4701928980
+ 5.7996353400 0.3585208530
+ 2 0 1 3 1 1
+ 15.5396162500 -0.1107775490 0.0708742682
+ 3.5999335860 -0.1480262620 0.3397528390
+ 1.0137617500 1.1307670100 0.7271585770
+ 3 0 1 1 1 1
+ 0.2700058226 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.8000000000 1.0000000000
+#
+F 6-31G*
+ 4
+ 1 0 0 6 1
+ 7001.7130900000 0.0018196169
+ 1051.3660900000 0.0139160796
+ 239.2856900000 0.0684053245
+ 67.3974453000 0.2331857600
+ 21.5199573000 0.4712674390
+ 7.4031013000 0.3566185460
+ 2 0 1 3 1 1
+ 20.8479528000 -0.1085069750 0.0716287243
+ 4.8083083400 -0.1464516580 0.3459121030
+ 1.3440698600 1.1286885800 0.7224699570
+ 3 0 1 1 1 1
+ 0.3581513930 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.8000000000 1.0000000000
+#
+Ne 6-31G*
+ 4
+ 1 0 0 6 1
+ 8425.8515300000 0.0018843480
+ 1268.5194000000 0.0143368994
+ 289.6214140000 0.0701096233
+ 81.8590040000 0.2373732660
+ 26.2515079000 0.4730071260
+ 9.0947205100 0.3484012410
+ 2 0 1 3 1 1
+ 26.5321310000 -0.1071182870 0.0719095885
+ 6.1017550100 -0.1461638210 0.3495133720
+ 1.6962715300 1.1277735000 0.7199405120
+ 3 0 1 1 1 1
+ 0.4458187000 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.8000000000 1.0000000000
+#
+Na 6-31G*
+ 5
+ 1 0 0 6 1
+ 9993.2000000000 0.0019376600
+ 1499.8900000000 0.0148070000
+ 341.9510000000 0.0727055000
+ 94.6796000000 0.2526290000
+ 29.7345000000 0.4932420000
+ 10.0063000000 0.3131690000
+ 2 0 1 6 1 1
+ 150.9630000000 -0.0035420800 0.0050016600
+ 35.5878000000 -0.0439588000 0.0355109000
+ 11.1683000000 -0.1097520000 0.1428250000
+ 3.9020100000 0.1873980000 0.3386200000
+ 1.3817700000 0.6466990000 0.4515790000
+ 0.4663820000 0.3060580000 0.2732710000
+ 3 0 1 3 1 1
+ 0.4979660000 -0.2485030000 -0.0230225000
+ 0.0843529000 -0.1317040000 0.9503590000
+ 0.0666350000 1.2335200000 0.0598579000
+ 4 0 1 1 1 1
+ 0.0259544000 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.1750000000 1.0000000000
+#
+Mg 6-31G*
+ 5
+ 1 0 0 6 1
+ 11722.8000000000 0.0019778300
+ 1759.9300000000 0.0151140000
+ 400.8460000000 0.0739108000
+ 112.8070000000 0.2491910000
+ 35.9997000000 0.4879280000
+ 12.1828000000 0.3196620000
+ 2 0 1 6 1 1
+ 189.1800000000 -0.0032371700 0.0049281300
+ 45.2119000000 -0.0410079000 0.0349888000
+ 14.3563000000 -0.1126000000 0.1407250000
+ 5.1388600000 0.1486330000 0.3336420000
+ 1.9065200000 0.6164970000 0.4449400000
+ 0.7058870000 0.3648290000 0.2692540000
+ 3 0 1 3 1 1
+ 0.9293400000 -0.2122900000 -0.0224192000
+ 0.2690350000 -0.1079850000 0.1922710000
+ 0.1173790000 1.1758400000 0.8461810000
+ 4 0 1 1 1 1
+ 0.0421061000 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.1750000000 1.0000000000
+#
+Al 6-31G*
+ 5
+ 1 0 0 6 1
+ 13983.1000000000 0.0019426700
+ 2098.7500000000 0.0148599000
+ 477.7050000000 0.0728494000
+ 134.3600000000 0.2468300000
+ 42.8709000000 0.4872580000
+ 14.5189000000 0.3234960000
+ 2 0 1 6 1 1
+ 239.6680000000 -0.0029261900 0.0046028500
+ 57.4419000000 -0.0374083000 0.0331990000
+ 18.2859000000 -0.1144870000 0.1362820000
+ 6.5991400000 0.1156350000 0.3304760000
+ 2.4904900000 0.6125950000 0.4491460000
+ 0.9445450000 0.3937990000 0.2657040000
+ 3 0 1 3 1 1
+ 1.2779000000 -0.2276060000 -0.0175126000
+ 0.3975900000 0.0014458300 0.2445330000
+ 0.1600950000 1.0927900000 0.8049340000
+ 4 0 1 1 1 1
+ 0.0556577000 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.3250000000 1.0000000000
+#
+Si 6-31G*
+ 5
+ 1 0 0 6 1
+ 16115.9000000000 0.0019594800
+ 2425.5800000000 0.0149288000
+ 553.8670000000 0.0728478000
+ 156.3400000000 0.2461300000
+ 50.0683000000 0.4859140000
+ 17.0178000000 0.3250020000
+ 2 0 1 6 1 1
+ 292.7180000000 -0.0027809400 0.0044382600
+ 69.8731000000 -0.0357146000 0.0326679000
+ 22.3363000000 -0.1149850000 0.1347210000
+ 8.1503900000 0.0935634000 0.3286780000
+ 3.1345800000 0.6030170000 0.4496400000
+ 1.2254300000 0.4189590000 0.2613720000
+ 3 0 1 3 1 1
+ 1.7273800000 -0.2446300000 -0.0177951000
+ 0.5729220000 0.0043157200 0.2535390000
+ 0.2221920000 1.0981800000 0.8006690000
+ 4 0 1 1 1 1
+ 0.0778369000 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.4500000000 1.0000000000
+#
+P 6-31G*
+ 5
+ 1 0 0 6 1
+ 19413.3000000000 0.0018516000
+ 2909.4200000000 0.0142062000
+ 661.3640000000 0.0699995000
+ 185.7590000000 0.2400790000
+ 59.1943000000 0.4847620000
+ 20.0310000000 0.3352000000
+ 2 0 1 6 1 1
+ 339.4780000000 -0.0027821700 0.0045646200
+ 81.0101000000 -0.0360499000 0.0336936000
+ 25.8780000000 -0.1166310000 0.1397550000
+ 9.4522100000 0.0968328000 0.3393620000
+ 3.6656600000 0.6144180000 0.4509210000
+ 1.4674600000 0.4037980000 0.2385860000
+ 3 0 1 3 1 1
+ 2.1562300000 -0.2529230000 -0.0177653000
+ 0.7489970000 0.0328517000 0.2740580000
+ 0.2831450000 1.0812500000 0.7854210000
+ 4 0 1 1 1 1
+ 0.0998317000 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.5500000000 1.0000000000
+#
+S 6-31G*
+ 5
+ 1 0 0 6 1
+ 21917.1000000000 0.0018692400
+ 3301.4900000000 0.0142303000
+ 754.1460000000 0.0696962000
+ 212.7110000000 0.2384870000
+ 67.9896000000 0.4833070000
+ 23.0515000000 0.3380740000
+ 2 0 1 6 1 1
+ 423.7350000000 -0.0023767700 0.0040610100
+ 100.7100000000 -0.0316930000 0.0306813000
+ 32.1599000000 -0.1133170000 0.1304520000
+ 11.8079000000 0.0560900000 0.3272050000
+ 4.6311000000 0.5922550000 0.4528510000
+ 1.8702500000 0.4550060000 0.2560420000
+ 3 0 1 3 1 1
+ 2.6158400000 -0.2503740000 -0.0145105000
+ 0.9221670000 0.0669570000 0.3102630000
+ 0.3412870000 1.0545100000 0.7544830000
+ 4 0 1 1 1 1
+ 0.1171670000 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.6500000000 1.0000000000
+#
+Cl 6-31G*
+ 5
+ 1 0 0 6 1
+ 25180.1000000000 0.0018329600
+ 3780.3500000000 0.0140342000
+ 860.4740000000 0.0690974000
+ 242.1450000000 0.2374520000
+ 77.3349000000 0.4830340000
+ 26.2470000000 0.3398560000
+ 2 0 1 6 1 1
+ 491.7650000000 -0.0022973900 0.0039894000
+ 116.9840000000 -0.0307137000 0.0303177000
+ 37.4153000000 -0.1125280000 0.1298800000
+ 13.7834000000 0.0450163000 0.3279510000
+ 5.4521500000 0.5893530000 0.4535270000
+ 2.2258800000 0.4652060000 0.2521540000
+ 3 0 1 3 1 1
+ 3.1864900000 -0.2518270000 -0.0142993000
+ 1.1442700000 0.0615890000 0.3235720000
+ 0.4203770000 1.0601800000 0.7435070000
+ 4 0 1 1 1 1
+ 0.1426570000 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.7500000000 1.0000000000
+#
+Ar 6-31G*
+ 5
+ 1 0 0 6 1
+ 28348.3000000000 0.0018252600
+ 4257.6200000000 0.0139686000
+ 969.8570000000 0.0687073000
+ 273.2630000000 0.2362040000
+ 87.3695000000 0.4822140000
+ 29.6867000000 0.3420430000
+ 2 0 1 6 1 1
+ 575.8910000000 -0.0021597200 0.0038066500
+ 136.8160000000 -0.0290775000 0.0292305000
+ 43.8098000000 -0.1108270000 0.1264670000
+ 16.2094000000 0.0276999000 0.3235100000
+ 6.4608400000 0.5776130000 0.4548960000
+ 2.6511400000 0.4886880000 0.2566300000
+ 3 0 1 3 1 1
+ 3.8602800000 -0.2555920000 -0.0159197000
+ 1.4137300000 0.0378066000 0.3246460000
+ 0.5166460000 1.0805600000 0.7439900000
+ 4 0 1 1 1 1
+ 0.1738880000 1.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.8500000000 1.0000000000
+#
+################################################################################
+#
+# DZVP basis sets optimized for the GTH pseudopotential and the PADE (LDA)
+# exchange-correlation functional
+#
+# Shared exponents (family basis sets)
+#
+################################################################################
+#
+H SZV-GTH-PADE
+ 1
+ 1 0 0 4 1
+ 8.3744350009 -0.0238943732
+ 1.8058681460 -0.1397943259
+ 0.4852531032 -0.2530970874
+ 0.1658235797 -0.6955307423
+#
+H DZV-GTH-PADE
+ 1
+ 1 0 0 4 2
+ 8.3744350009 -0.0238943732 0.0000000000
+ 1.8058681460 -0.1397943259 0.0000000000
+ 0.4852531032 -0.2530970874 0.0000000000
+ 0.1658235797 -0.6955307423 1.0000000000
+#
+H DZV-GTH-PADE-CONFINED
+ 1
+ 1 0 0 4 2
+ 8.3744350009 -0.0283380594 0.0000000000
+ 1.8058681460 -0.1333808815 0.0000000000
+ 0.4852531032 -0.3995678166 0.0000000000
+ 0.1658235797 -0.5531027153 1.0000000000
+#
+H DZVP-GTH-PADE
+ 2
+ 1 0 0 4 2
+ 8.3744350009 -0.0238943732 0.0000000000
+ 1.8058681460 -0.1397943259 0.0000000000
+ 0.4852531032 -0.2530970874 0.0000000000
+ 0.1658235797 -0.6955307423 1.0000000000
+ 2 1 1 1 1
+ 0.7000000000 1.0000000000
+#
+H DZVP-GTH-PADE-CONFINED
+ 2
+ 1 0 0 4 2
+ 8.3744350009 -0.0283380594 0.0000000000
+ 1.8058681460 -0.1333808815 0.0000000000
+ 0.4852531032 -0.3995678166 0.0000000000
+ 0.1658235797 -0.5531027153 1.0000000000
+ 2 1 1 1 1
+ 0.7000000000 1.0000000000
+#
+He DZV-GTH-PADE
+ 1
+ 1 0 0 4 2
+ 10.9449874915 -0.0753847695 0.0000000000
+ 2.7220103814 -0.2478759473 0.0000000000
+ 0.7380855468 -0.4844314598 0.0000000000
+ 0.2044485380 -0.3633328585 1.0000000000
+#
+He DZVP-GTH-PADE
+ 2
+ 1 0 0 4 2
+ 10.9449874915 -0.0753847695 0.0000000000
+ 2.7220103814 -0.2478759473 0.0000000000
+ 0.7380855468 -0.4844314598 0.0000000000
+ 0.2044485380 -0.3633328585 1.0000000000
+ 2 1 1 1 1
+ 0.7000000000 1.0000000000
+#
+Li DZV-GTH-PADE
+ 1
+ 1 0 0 6 3
+ 9.0645724591 0.1412707699 -0.0257336579 0.0000000000
+ 4.3479418841 0.2767295609 -0.0520596034 0.0000000000
+ 1.4344377059 0.4501408198 -0.1264254986 0.0000000000
+ 0.4969595308 0.2616803664 -0.1023799272 0.0000000000
+ 0.0729934685 0.0116600998 0.5635942604 0.0000000000
+ 0.0264321968 -0.0038582262 0.5289910438 1.0000000000
+#
+Li DZVP-GTH-PADE
+ 1
+ 1 0 1 6 3 3
+ 9.0645724591 0.1412707699 -0.0257336579 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 4.3479418841 0.2767295609 -0.0520596034 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 1.4344377059 0.4501408198 -0.1264254986 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 0.4969595308 0.2616803664 -0.1023799272 0.0000000000 1.0000000000 0.0000000000 0.0000000000
+ 0.0729934685 0.0116600998 0.5635942604 0.0000000000 0.0000000000 1.0000000000 0.0000000000
+ 0.0264321968 -0.0038582262 0.5289910438 1.0000000000 0.0000000000 0.0000000000 1.0000000000
+#
+Be DZV-GTH-PADE
+ 1
+ 1 0 0 6 3
+ 16.1605993866 0.1059191045 -0.0252247893 0.0000000000
+ 8.2781849385 0.3141963412 -0.0592178229 0.0000000000
+ 2.7429504166 0.4327229195 -0.1590666667 0.0000000000
+ 1.0050808492 0.2646169070 -0.0970095401 0.0000000000
+ 0.1765058796 0.0128470696 0.5606449178 0.0000000000
+ 0.0580428345 -0.0034490257 0.5479193518 1.0000000000
+#
+Be DZVP-GTH-PADE
+ 1
+ 1 0 1 6 3 3
+ 16.1605993866 0.1059191045 -0.0252247893 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 8.2781849385 0.3141963412 -0.0592178229 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 2.7429504166 0.4327229195 -0.1590666667 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 1.0050808492 0.2646169070 -0.0970095401 0.0000000000 1.0000000000 0.0000000000 0.0000000000
+ 0.1765058796 0.0128470696 0.5606449178 0.0000000000 0.0000000000 1.0000000000 0.0000000000
+ 0.0580428345 -0.0034490257 0.5479193518 1.0000000000 0.0000000000 0.0000000000 1.0000000000
+#
+B DZVP-GTH-PADE
+ 2
+ 2 0 1 4 2 2
+ 2.8854072190 0.1420734374 0.0000000000 -0.0759818266 0.0000000000
+ 0.8566811318 -0.0083272998 0.0000000000 -0.2508295957 0.0000000000
+ 0.2712977126 -0.6707128588 0.0000000000 -0.4610302659 0.0000000000
+ 0.0826097889 -0.4241240913 1.0000000000 -0.4419902640 1.0000000000
+ 3 2 2 1 1
+ 0.4000000000 1.0000000000
+#
+C SZV-GTH-PADE
+ 1
+ 2 0 1 4 1 1
+ 4.3362505404 0.1490793580 -0.0878122158
+ 1.2881820646 -0.0292634544 -0.2775568334
+ 0.4037764944 -0.6882043984 -0.4712287175
+ 0.1187878168 -0.3964423560 -0.4058040746
+#
+C DZVP-GTH-PADE
+ 2
+ 2 0 1 4 2 2
+ 4.3362505404 0.1490793580 0.0000000000 -0.0878122158 0.0000000000
+ 1.2881820646 -0.0292634544 0.0000000000 -0.2775568334 0.0000000000
+ 0.4037764944 -0.6882043984 0.0000000000 -0.4712287175 0.0000000000
+ 0.1187878168 -0.3964423560 1.0000000000 -0.4058040746 1.0000000000
+ 3 2 2 1 1
+ 0.6000000000 1.0000000000
+#
+C DZVP-GTH-PADE-CONFINED
+ 2
+ 2 0 1 4 2 2
+ 4.9036932712 0.1231402806 0.0000000000 -0.0710058771 0.0000000000
+ 1.6574324667 0.0678620439 0.0000000000 -0.2265440401 0.0000000000
+ 0.5592463507 -0.5108450721 0.0000000000 -0.4459711159 0.0000000000
+ 0.1992045030 -0.6156990839 1.0000000000 -0.4501432808 1.0000000000
+ 3 2 2 1 1
+ 0.6000000000 1.0000000000
+#
+N SZV-GTH-PADE
+ 1
+ 2 0 1 4 1 1
+ 6.1527081270 0.1506293354 -0.0950596846
+ 1.8236453987 -0.0360069142 -0.2918844594
+ 0.5676671941 -0.6942003416 -0.4739047963
+ 0.1628232875 -0.3878973877 -0.3893444095
+#
+N DZVP-GTH-PADE
+ 2
+ 2 0 1 4 2 2
+ 6.1527081270 0.1506293354 0.0000000000 -0.0950596846 0.0000000000
+ 1.8236453987 -0.0360069142 0.0000000000 -0.2918844594 0.0000000000
+ 0.5676671941 -0.6942003416 0.0000000000 -0.4739047963 0.0000000000
+ 0.1628232875 -0.3878973877 1.0000000000 -0.3893444095 1.0000000000
+ 3 2 2 1 1
+ 0.7000000000 1.0000000000
+#
+O SZV-GTH-PADE
+ 1
+ 2 0 1 4 1 1
+ 8.3044042305 0.1510163077 -0.0995678047
+ 2.4579452461 -0.0393193874 -0.3011430914
+ 0.7597363524 -0.6971729792 -0.4750852730
+ 0.2136387585 -0.3841125601 -0.3798775565
+#
+O DZVP-GTH-PADE
+ 2
+ 2 0 1 4 2 2
+ 8.3044042305 0.1510163077 0.0000000000 -0.0995678047 0.0000000000
+ 2.4579452461 -0.0393193874 0.0000000000 -0.3011430914 0.0000000000
+ 0.7597363524 -0.6971729792 0.0000000000 -0.4750852730 0.0000000000
+ 0.2136387585 -0.3841125601 1.0000000000 -0.3798775565 1.0000000000
+ 3 2 2 1 1
+ 0.8000000000 1.0000000000
+#
+O DZVP-GTH-PADE-CONFINED
+ 2
+ 2 0 1 4 2 2
+ 8.8580368553 0.1363369629 0.0000000000 -0.0886958138 0.0000000000
+ 2.7922584694 0.0206593813 0.0000000000 -0.2694541227 0.0000000000
+ 0.9068691246 -0.6094274296 0.0000000000 -0.4594270880 0.0000000000
+ 0.2872216831 -0.5022915093 1.0000000000 -0.4103120494 1.0000000000
+ 3 2 2 1 1
+ 0.8000000000 1.0000000000
+#
+F SZV-GTH-PADE
+ 1
+ 2 0 1 4 1 1
+ 10.7079864789 0.1525178335 -0.1028649155
+ 3.1757211287 -0.0450362306 -0.3085266108
+ 0.9750975998 -0.6987425203 -0.4757649137
+ 0.2701247513 -0.3801470840 -0.3724955108
+#
+F DZVP-GTH-PADE
+ 2
+ 2 0 1 4 2 2
+ 10.7079864789 0.1525178335 0.0000000000 -0.1028649155 0.0000000000
+ 3.1757211287 -0.0450362306 0.0000000000 -0.3085266108 0.0000000000
+ 0.9750975998 -0.6987425203 0.0000000000 -0.4757649137 0.0000000000
+ 0.2701247513 -0.3801470840 1.0000000000 -0.3724955108 1.0000000000
+ 3 2 2 1 1
+ 1.0000000000 1.0000000000
+#
+Ne SZV-GTH-PADE
+ 1
+ 2 0 1 4 1 1
+ 13.7594457910 0.1483426269 -0.1044040672
+ 4.0425314051 -0.0356303947 -0.3108896070
+ 1.2355194419 -0.7010725739 -0.4760215931
+ 0.3367033579 -0.3841124763 -0.3721573833
+#
+Ne DZVP-GTH-PADE
+ 2
+ 2 0 1 4 2 2
+ 13.7594457910 0.1483426269 0.0000000000 -0.1044040672 0.0000000000
+ 4.0425314051 -0.0356303947 0.0000000000 -0.3108896070 0.0000000000
+ 1.2355194419 -0.7010725739 0.0000000000 -0.4760215931 0.0000000000
+ 0.3367033579 -0.3841124763 1.0000000000 -0.3721573833 1.0000000000
+ 3 2 2 1 1
+ 1.2000000000 1.0000000000
+#
+Na SZV-GTH-PADE
+ 1
+ 2 0 1 6 2 1
+ 17.6699685720 -0.1362341108 0.0270952595 0.0791962955
+ 6.9071803380 -0.0645881804 0.0098743015 0.2184099565
+ 2.6099085380 0.3866064317 -0.0737148250 0.3764868181
+ 0.9649711690 0.5971408467 -0.2186736173 0.3922334703
+ 0.3400394180 0.1756759463 -0.0301109343 0.1808450956
+ 0.0432486776 -0.0017104609 1.0388873735 0.0057698929
+#
+Na DZVP-GTH-PADE
+ 2
+ 2 0 1 6 3 3
+ 17.6699685720 -0.1362341108 0.0270952595 0.0000000000 0.0791962955 0.0000000000 0.0000000000
+ 6.9071803380 -0.0645881804 0.0098743015 0.0000000000 0.2184099565 0.0000000000 0.0000000000
+ 2.6099085380 0.3866064317 -0.0737148250 0.0000000000 0.3764868181 0.0000000000 0.0000000000
+ 0.9649711690 0.5971408467 -0.2186736173 0.0000000000 0.3922334703 0.0000000000 0.0000000000
+ 0.3400394180 0.1756759463 -0.0301109343 0.0000000000 0.1808450956 1.0000000000 0.0000000000
+ 0.0432486776 -0.0017104609 1.0388873735 1.0000000000 0.0057698929 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.1169000000 1.0000000000
+#
+Mg DZVP-GTH-PADE-q10 DZVP-GTH-PADE
+ 2
+ 2 0 1 6 3 3
+ 28.4908976858 -0.0662610173 0.0164990227 0.0000000000 0.0464488574 0.0000000000 0.0000000000
+ 11.7286146019 -0.1706220696 0.0374304317 0.0000000000 0.1664817432 0.0000000000 0.0000000000
+ 4.4446432719 0.2494471473 -0.0517267282 0.0000000000 0.3580892342 0.0000000000 0.0000000000
+ 1.6070987233 0.6423276770 -0.2647575784 0.0000000000 0.4356677176 0.0000000000 0.0000000000
+ 0.5690818481 0.2933445091 -0.0948604830 0.0000000000 0.2229690408 1.0000000000 0.0000000000
+ 0.0763499358 -0.0002712350 1.0630089581 1.0000000000 0.0085994850 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.1870000000 1.0000000000
+#
+Mg DZVP-GTH-PADE-q2
+ 2
+ 3 0 0 4 2
+ 2.9198644211 -0.0025733539 0.0000000000
+ 0.8049484892 0.2058124895 0.0000000000
+ 0.1126554966 -0.6457766724 0.0000000000
+ 0.0413625487 -0.4747074468 1.0000000000
+ 3 1 1 1 1
+ 0.2000000000 1.0000000000
+#
+Al DZVP-GTH-PADE
+ 2
+ 3 0 1 4 2 2
+ 0.9504243929 0.2820110253 0.0000000000 0.0257292971 0.0000000000
+ 0.2947542270 -0.2787298974 0.0000000000 -0.2527939401 0.0000000000
+ 0.1124473777 -0.7495145975 0.0000000000 -0.5124792729 0.0000000000
+ 0.0396013464 -0.1646066141 1.0000000000 -0.3831309239 1.0000000000
+ 3 2 2 1 1
+ 0.3000000000 1.0000000000
+#
+Al DZVP-GTH-PADE-CONFINED
+ 2
+ 3 0 1 4 2 2
+ 0.9659628623 0.2842778097 0.0000000000 0.0340618641 0.0000000000
+ 0.3438400556 -0.1449517389 0.0000000000 -0.2054970468 0.0000000000
+ 0.1485207596 -0.6897086501 0.0000000000 -0.4772801180 0.0000000000
+ 0.0719529320 -0.3389750810 1.0000000000 -0.4170196265 1.0000000000
+ 3 2 2 1 1
+ 0.3000000000 1.0000000000
+#
+Si SZV-GTH-PADE
+ 1
+ 3 0 1 4 1 1
+ 1.2032422345 0.3290350445 0.0474539126
+ 0.4688409786 -0.2533118323 -0.2594473573
+ 0.1679863234 -0.7870946277 -0.5440929303
+ 0.0575619526 -0.1909898479 -0.3624010364
+#
+Si DZVP-GTH-PADE
+ 2
+ 3 0 1 4 2 2
+ 1.2032422345 0.3290350445 0.0000000000 0.0474539126 0.0000000000
+ 0.4688409786 -0.2533118323 0.0000000000 -0.2594473573 0.0000000000
+ 0.1679863234 -0.7870946277 0.0000000000 -0.5440929303 0.0000000000
+ 0.0575619526 -0.1909898479 1.0000000000 -0.3624010364 1.0000000000
+ 3 2 2 1 1
+ 0.4500000000 1.0000000000
+#
+Si DZVP-GTH-PADE-CONFINED
+ 2
+ 3 0 1 4 2 2
+ 1.2283393137 0.3224377170 0.0000000000 0.0594606114 0.0000000000
+ 0.5501858147 -0.1360087627 0.0000000000 -0.2102673957 0.0000000000
+ 0.2104840660 -0.7254143349 0.0000000000 -0.5133271944 0.0000000000
+ 0.0912235796 -0.3482519842 1.0000000000 -0.4108824626 1.0000000000
+ 3 2 2 1 1
+ 0.4500000000 1.0000000000
+#
+P SZV-GTH-PADE
+ 1
+ 3 0 1 4 1 1
+ 1.4961048190 0.3653028603 0.0816119465
+ 0.7168717560 -0.2125795312 -0.2627452850
+ 0.2411410649 -0.8136062969 -0.5627188034
+ 0.0803403985 -0.2362293752 -0.3691372243
+#
+P DZVP-GTH-PADE
+ 2
+ 3 0 1 4 2 2
+ 1.4961048190 0.3653028603 0.0000000000 0.0816119465 0.0000000000
+ 0.7168717560 -0.2125795312 0.0000000000 -0.2627452850 0.0000000000
+ 0.2411410649 -0.8136062969 0.0000000000 -0.5627188034 0.0000000000
+ 0.0803403985 -0.2362293752 1.0000000000 -0.3691372243 1.0000000000
+ 3 2 2 1 1
+ 0.5500000000 1.0000000000
+#
+S SZV-GTH-PADE
+ 1
+ 3 0 1 4 1 1
+ 1.8379557070 0.3832201009 0.1221451195
+ 1.0358088377 -0.1682229539 -0.2752006797
+ 0.3298020165 -0.8258487331 -0.5729080701
+ 0.1073546335 -0.2832847829 -0.3825524954
+#
+S DZVP-GTH-PADE
+ 2
+ 3 0 1 4 2 2
+ 1.8379557070 0.3832201009 0.0000000000 0.1221451195 0.0000000000
+ 1.0358088377 -0.1682229539 0.0000000000 -0.2752006797 0.0000000000
+ 0.3298020165 -0.8258487331 0.0000000000 -0.5729080701 0.0000000000
+ 0.1073546335 -0.2832847829 1.0000000000 -0.3825524954 1.0000000000
+ 3 2 2 1 1
+ 0.6500000000 1.0000000000
+#
+Cl DZVP-GTH-PADE
+ 2
+ 3 0 1 4 2 2
+ 2.2321759828 0.3787841491 0.0000000000 0.1555383208 0.0000000000
+ 1.3787736290 -0.1239706468 0.0000000000 -0.2931737153 0.0000000000
+ 0.4264909846 -0.8298219996 0.0000000000 -0.5781090940 0.0000000000
+ 0.1366672601 -0.3175034120 1.0000000000 -0.3901119426 1.0000000000
+ 3 2 2 1 1
+ 0.7500000000 1.0000000000
+#
+Ar DZVP-GTH-PADE
+ 2
+ 3 0 1 4 2 2
+ 2.6436290990 0.3737616862 0.0000000000 0.1735201807 0.0000000000
+ 1.6948961534 -0.0996561183 0.0000000000 -0.3100928733 0.0000000000
+ 0.5231108387 -0.8315195659 0.0000000000 -0.5807563784 0.0000000000
+ 0.1663306775 -0.3339930421 1.0000000000 -0.3879330018 1.0000000000
+ 3 2 2 1 1
+ 0.8500000000 1.0000000000
+#
+K DZVP-GTH-PADE
+ 2
+ 3 0 1 6 3 3
+ 4.9094498551 0.3409782009 -0.0718544684 0.0000000000 -0.0383589744 0.0000000000 0.0000000000
+ 3.7798462116 -0.7275665906 0.1645679593 0.0000000000 -0.0185547112 0.0000000000 0.0000000000
+ 1.2616687398 0.2421667415 -0.0492186533 0.0000000000 0.3499301423 0.0000000000 0.0000000000
+ 0.5208676931 0.7973211939 -0.3638537086 0.0000000000 0.5271250194 0.0000000000 0.0000000000
+ 0.1977138661 0.2181209543 -0.0636674785 0.0000000000 0.2616666463 1.0000000000 0.0000000000
+ 0.0313945665 -0.0006704360 1.0746760317 1.0000000000 0.0081708337 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.0741000000 1.0000000000
+#
+K DZVP-GTH-PADE-CONFINED
+ 2
+ 3 0 1 6 3 3
+ 5.0562599816 0.2799518601 -0.0650771209 0.0000000000 -0.0324181496 0.0000000000 0.0000000000
+ 3.7408592301 -0.6649216195 0.1655178754 0.0000000000 -0.0267570689 0.0000000000 0.0000000000
+ 1.2850539206 0.2238370548 -0.0537305354 0.0000000000 0.3397270753 0.0000000000 0.0000000000
+ 0.5337655981 0.7974284526 -0.3684242774 0.0000000000 0.5266222265 0.0000000000 0.0000000000
+ 0.2033806513 0.2347131143 -0.1192800271 0.0000000000 0.2729583365 1.0000000000 0.0000000000
+ 0.0366378947 -0.0006397374 1.1060765731 1.0000000000 0.0099036017 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.0741000000 1.0000000000
+#
+# Calcium
+#
+# Z(nuc) = 20
+# Z(eff) = 10
+# E(ref) = -36.614864 a.u. (DZV)
+#
+Ca DZVP-GTH-PADE-q10 DZVP-GTH-PADE
+ 2
+ 3 0 1 4 3 2
+ 2.8976614522 0.6350314914 0.2038750228 0.0000000000 0.1518240054 0.0000000000
+ 1.4766172782 -0.6715522195 -0.2579542636 0.0000000000 -0.5771864343 0.0000000000
+ 0.4495737541 -0.8068315347 -0.4282041397 0.0000000000 -0.6174577485 0.0000000000
+ 0.0520990913 -0.0145128759 1.1194316117 1.0000000000 -0.0373205562 1.0000000000
+ 3 2 2 1 1
+ 0.1088000000 1.0000000000
+#
+# Scandium
+#
+# Z(nuc) = 21
+# Z(eff) = 11
+# E(ref) = -46.447044 a.u.
+#
+Sc DZV-GTH-PADE
+ 1
+ 3 0 2 6 3 2 2
+ 7.6177243131 -0.0025816821 0.0020846187 0.0000000000 -0.0990370320 0.0000000000 0.0417638000 -0.0265577865
+ 3.5261707573 -0.4535887309 0.1333741760 0.0000000000 0.0830531204 0.0000000000 0.1794321279 -0.1237289932
+ 1.3475088268 0.5851881107 -0.2044293970 0.0000000000 0.5068532353 0.0000000000 0.3071566485 -0.2111871137
+ 0.5296968643 0.6915603927 -0.4643940847 0.0000000000 0.4818000644 0.0000000000 0.3729120547 -0.2265277705
+ 0.1812303900 0.0523300246 0.1894325403 0.0000000000 0.0896287007 1.0000000000 0.3594956734 0.1297694309
+ 0.0515699896 -0.0005424240 0.9922288961 1.0000000000 -0.0048406883 0.0000000000 0.1446776127 0.8641342523
+#
+# Titanium
+#
+# Z(nuc) = 22
+# Z(eff) = 12
+# E(ref) = -57.906922 a.u.
+#
+Ti DZV-GTH-PADE
+ 1
+ 3 0 2 6 3 2 2
+ 7.8662560704 -0.0142007165 0.0051486133 0.0000000000 -0.1058111845 0.0000000000 0.0536511054 -0.0316785505
+ 3.8950658856 -0.4494837964 0.1327129568 0.0000000000 0.1048087858 0.0000000000 0.1933632803 -0.1267950119
+ 1.5117853291 0.6143981202 -0.2143014467 0.0000000000 0.5160204236 0.0000000000 0.3290345604 -0.2122564864
+ 0.5932516463 0.6730966953 -0.4565151952 0.0000000000 0.4704168448 0.0000000000 0.3780068197 -0.2097541935
+ 0.2029490001 0.0494956907 0.2060441001 0.0000000000 0.0790813703 1.0000000000 0.3303452351 0.2356257943
+ 0.0570083591 -0.0007722992 0.9803815034 1.0000000000 -0.0040175351 0.0000000000 0.1067632616 0.8133941640
+#
+# r(cov) = 2.494 a.u.
+# E(ref) = -57.768017 a.u.
+#
+Ti DZV-GTH-PADE-CONFINED
+ 1
+ 3 0 2 6 3 2 2
+ 7.9054508950 -0.0089866342 0.0033403228 0.0000000000 -0.1044805862 0.0000000000 0.0524477349 -0.0208282688
+ 3.9606136239 -0.4508141066 0.1442719748 0.0000000000 0.0963354612 0.0000000000 0.1891993776 -0.0904000412
+ 1.5621587965 0.5637837175 -0.2125114543 0.0000000000 0.4935065359 0.0000000000 0.3209566467 -0.1191689233
+ 0.6278375325 0.6987976039 -0.4744456374 0.0000000000 0.4799614577 0.0000000000 0.3684022594 -0.2436747742
+ 0.2253690150 0.0716873095 0.0753192189 0.0000000000 0.0995748325 1.0000000000 0.3365998900 0.0009608049
+ 0.0725661163 -0.0018693598 1.0806476083 1.0000000000 -0.0043939777 0.0000000000 0.1049021142 0.9691386629
+#
+# Vanadium
+#
+# Z(nuc) = 23
+# Z(eff) = 13
+# E(ref) = -71.188765 a.u.
+#
+V DZV-GTH-PADE
+ 1
+ 3 0 2 6 3 2 2
+ 7.8747524263 -0.0443841418 0.0126347723 0.0000000000 -0.1144265054 0.0000000000 0.0651523717 -0.0186113262
+ 4.0933440615 -0.4317842194 0.1208086573 0.0000000000 0.1421671368 0.0000000000 0.2101756320 -0.0735897040
+ 1.6384502186 0.6727841327 -0.2278558403 0.0000000000 0.5251937993 0.0000000000 0.3407334498 -0.0858251101
+ 0.6438497632 0.6346678975 -0.4409702916 0.0000000000 0.4484462388 0.0000000000 0.3767018108 -0.2121800208
+ 0.2206224245 0.0418256229 0.2306573940 0.0000000000 0.0670590120 1.0000000000 0.3023326440 0.0291442397
+ 0.0614716642 -0.0007065154 0.9629588869 1.0000000000 -0.0031794120 0.0000000000 0.0836085023 0.9675641584
+#
+# Chromium
+#
+# Z(nuc) = 24
+# Z(eff) = 14
+# E(ref) = -86.421763 a.u.
+#
+Cr DZV-GTH-PADE
+ 1
+ 3 0 2 6 3 2 2
+ 8.4980218808 -0.0608783001 0.0160558551 0.0000000000 -0.0906220888 0.0000000000 0.0912009861 -0.0448527735
+ 4.3332768421 -0.4362254023 0.1136246368 0.0000000000 0.1247923043 0.0000000000 0.1856901245 -0.0956642574
+ 1.8357623166 0.6983227560 -0.2164316105 0.0000000000 0.5242992155 0.0000000000 0.3171108663 -0.1613201508
+ 0.7086266315 0.6277540640 -0.3811547378 0.0000000000 0.4531101254 0.0000000000 0.3686546467 -0.1825467055
+ 0.2325535793 0.0471147492 0.1539908695 0.0000000000 0.0676061963 1.0000000000 0.3250452914 0.0506894382
+ 0.0621290391 -0.0023417403 0.9943414586 1.0000000000 -0.0037177277 0.0000000000 0.1425114774 0.9264839944
+#
+# Manganese
+#
+# Z(nuc) = 25
+# Z(eff) = 15
+# E(ref) = -103.693822 a.u.
+#
+Mn DZV-GTH-PADE
+ 1
+ 3 0 2 6 3 2 2
+ 8.2162644620 -0.1392987047 0.0379745482 0.0000000000 -0.0706781641 0.0000000000 0.1231824621 -0.0271916197
+ 4.3995038116 -0.3474284933 0.1026238058 0.0000000000 0.1421129189 0.0000000000 0.2003862748 -0.0616392441
+ 1.9735860720 0.7276920861 -0.2459044301 0.0000000000 0.5304230993 0.0000000000 0.3396356204 -0.0508758521
+ 0.7747355100 0.5917173669 -0.4104364589 0.0000000000 0.4289471268 0.0000000000 0.3764537252 -0.2226457142
+ 0.2621680644 0.0446992498 0.2379188342 0.0000000000 0.0557678273 1.0000000000 0.2677240676 0.0808460497
+ 0.0708470020 -0.0024642409 0.9512627458 1.0000000000 -0.0025525092 0.0000000000 0.0617409278 0.9529259336
+#
+# Iron
+#
+# Z(nuc) = 26
+# Z(eff) = 16
+# E(ref) = -123.167637 a.u.
+#
+Fe DZV-GTH-PADE
+ 1
+ 3 0 2 6 3 2 2
+ 8.3176581765 -0.2221260103 0.0571340867 0.0000000000 -0.0835047401 0.0000000000 0.1328616119 -0.0265786973
+ 4.4422592901 -0.2065484249 0.0659015546 0.0000000000 0.2224692471 0.0000000000 0.2337033217 -0.0640748896
+ 1.9537149970 0.7710412303 -0.2695445185 0.0000000000 0.5334951260 0.0000000000 0.3480430202 -0.0427943670
+ 0.7755476397 0.5063505210 -0.3754221317 0.0000000000 0.3763681502 0.0000000000 0.3564479505 -0.2349902890
+ 0.2667047888 0.0299286713 0.2874114014 0.0000000000 0.0390767933 1.0000000000 0.2392969951 0.1437613614
+ 0.0730205366 -0.0015070313 0.9166672323 1.0000000000 -0.0012748470 0.0000000000 0.0495086684 0.9263257056
+#
+#
+# Cobalt
+#
+# Z(nuc) = 27
+# Z(eff) = 17
+# E(ref) = -145.074726 a.u.
+#
+Co DZV-GTH-PADE
+ 1
+ 3 0 2 6 3 2 2
+ 8.2259784105 -0.3348828014 0.0839161925 0.0000000000 -0.0575730412 0.0000000000 0.1703306058 -0.0329647329
+ 4.0899376713 0.0273051456 0.0043597020 0.0000000000 0.3114547257 0.0000000000 0.2731993143 -0.0646674934
+ 1.7906737831 0.8008414138 -0.3063471909 0.0000000000 0.5288889096 0.0000000000 0.3481942056 -0.0406024695
+ 0.7202346272 0.3743034819 -0.3094552251 0.0000000000 0.2922852722 0.0000000000 0.3268542552 -0.2546151534
+ 0.2531395288 0.0119133243 0.3681678234 0.0000000000 0.0193344238 1.0000000000 0.1983580019 0.2591729030
+ 0.0724847250 -0.0002875656 0.8518740079 1.0000000000 -0.0000074411 0.0000000000 0.0347706125 0.8655847940
+#
+# Nickel
+#
+# Z(nuc) = 28
+# Z(eff) = 18
+# E(ref) = -169.014868 a.u. (DZV)
+#
+Ni SZV-GTH-PADE-q18 SZV-GTH-PADE
+ 1
+ 3 0 2 6 2 1 1
+ 9.1083628918 -0.3318472282 0.0814757465 -0.0734890997 0.1546631104
+ 4.7077006381 0.0215195281 0.0083255182 0.3143433748 0.2793018964
+ 2.0075563311 0.7820035505 -0.2919821887 0.5321470345 0.3572041353
+ 0.7991545346 0.3981367371 -0.3174059212 0.3004714229 0.3257021539
+ 0.2801233689 0.0110672576 0.3537517680 0.0204262431 0.1980609814
+ 0.0777183285 0.0003240675 0.8632205228 0.0000512651 0.0349659775
+#
+Ni SZV-GTH-PADE-CONFINED-q18 SZV-GTH-PADE-CONFINED
+ 1
+ 3 0 2 6 2 1 1
+ 9.1839262940 -0.3194864695 0.0820798088 -0.0753895848 0.1482345528
+ 4.8715988710 -0.0166115410 0.0216589790 0.2902126119 0.2678833452
+ 2.1295830130 0.7470874340 -0.2893085485 0.5183042283 0.3474007726
+ 0.8692986192 0.4468007103 -0.3470085291 0.3282859990 0.3267208363
+ 0.3160013087 0.0241429107 0.2421486666 0.0331477696 0.2129571216
+ 0.0996764017 -0.0007297350 0.9538524021 -0.0007168330 0.0399879500
+#
+Ni DZV-GTH-PADE-q18 DZV-GTH-PADE
+ 1
+ 3 0 2 6 3 2 2
+ 9.1083628918 -0.3318472282 0.0814757465 0.0000000000 -0.0734890997 0.0000000000 0.1546631104 -0.0270446181
+ 4.7077006381 0.0215195281 0.0083255182 0.0000000000 0.3143433748 0.0000000000 0.2793018964 -0.0621439339
+ 2.0075563311 0.7820035505 -0.2919821887 0.0000000000 0.5321470345 0.0000000000 0.3572041353 -0.0346035868
+ 0.7991545346 0.3981367371 -0.3174059212 0.0000000000 0.3004714229 0.0000000000 0.3257021539 -0.2542426351
+ 0.2801233689 0.0110672576 0.3537517680 0.0000000000 0.0204262431 1.0000000000 0.1980609814 0.2437546148
+ 0.0777183285 0.0003240675 0.8632205228 1.0000000000 0.0000512651 0.0000000000 0.0349659775 0.8783250274
+#
+Ni DZV-GTH-PADE-CONFINED-q18 DZV-GTH-PADE-CONFINED
+ 1
+ 3 0 2 6 3 2 2
+ 9.1839262940 -0.3194864695 0.0820798088 0.0000000000 -0.0753895848 0.0000000000 0.1482345528 -0.0303971456
+ 4.8715988710 -0.0166115410 0.0216589790 0.0000000000 0.2902126119 0.0000000000 0.2678833452 -0.0724968085
+ 2.1295830130 0.7470874340 -0.2893085485 0.0000000000 0.5183042283 0.0000000000 0.3474007726 -0.0383232476
+ 0.8692986192 0.4468007103 -0.3470085291 0.0000000000 0.3282859990 0.0000000000 0.3267208363 -0.2746023312
+ 0.3160013087 0.0241429107 0.2421486666 0.0000000000 0.0331477696 1.0000000000 0.2129571216 0.2181292551
+ 0.0996764017 -0.0007297350 0.9538524021 1.0000000000 -0.0007168330 0.0000000000 0.0399879500 0.8850545821
+#
+# Z(nuc) = 28
+# Z(eff) = 10
+# E(ref) = -36.954230 a.u.
+#
+Ni DZV-GTH-PADE-q10
+ 1
+ 3 0 2 6 2 2 2
+ 5.2465385132 -0.0195686939 0.0000000000 0.0016517420 0.0000000000 0.2741056767 -0.0137577062
+ 2.6090644689 0.0813873400 0.0000000000 -0.0052396301 0.0000000000 0.3543794794 -0.0268890369
+ 1.1046166843 -0.2728677440 0.0000000000 0.0619959272 0.0000000000 0.3296854386 0.0126199016
+ 0.4448692089 -0.0688949785 0.0000000000 -0.0614220277 0.0000000000 0.2335185166 -0.3679775516
+ 0.1687659415 0.6206874931 0.0000000000 -0.2903889111 1.0000000000 0.0992461972 0.4117542785
+ 0.0576654368 0.5625306587 1.0000000000 -0.7554832177 0.0000000000 0.0101944431 0.7852149041
+#
+# Copper
+#
+# Z(nuc) = 29
+# Z(eff) = 11
+# E(ref) = -47.922396 a.u.
+#
+Cu DZV-GTH-PADE
+ 1
+ 3 0 2 6 2 2 2
+ 5.7799826780 -0.0137622398 0.0000000000 -0.0019325638 0.0000000000 0.2572828355 -0.0100377492
+ 2.9223072565 0.0624852089 0.0000000000 0.0066529976 0.0000000000 0.3370459629 -0.0172155062
+ 1.2410860367 -0.2101042076 0.0000000000 -0.0486904400 0.0000000000 0.3219866164 0.0080455917
+ 0.4926826906 -0.1147109815 0.0000000000 0.0379720404 0.0000000000 0.2528381981 -0.2353878212
+ 0.1789330672 0.5404419433 0.0000000000 0.2206564191 1.0000000000 0.1448314035 0.0049310905
+ 0.0561739570 0.6479193925 1.0000000000 0.8303966635 0.0000000000 0.0314382917 1.0108918979
+#
+# Zinc
+#
+# Z(nuc) = 30
+# Z(eff) = 12
+# E(ref) = -60.408339 a.u.
+#
+Zn DZV-GTH-PADE
+ 1
+ 3 0 2 6 2 2 2
+ 6.4206423601 -0.0159961492 0.0000000000 -0.0017007517 0.0000000000 0.2738774540 -0.0086808361
+ 3.2164545624 0.0700921695 0.0000000000 0.0057876549 0.0000000000 0.3543101613 -0.0259525057
+ 1.3637346905 -0.2332431465 0.0000000000 -0.0557262454 0.0000000000 0.3285180198 0.0317203087
+ 0.5481563712 -0.1137154667 0.0000000000 0.0463783393 0.0000000000 0.2334531038 -0.3651680612
+ 0.2053011443 0.5909100816 0.0000000000 0.2629520047 1.0000000000 0.1017295445 0.3530864382
+ 0.0662102782 0.6085540919 1.0000000000 0.7908150346 0.0000000000 0.0108701745 0.8289022633
+#
+# r(cov) = 2.362 a.u.
+# E(ref) = -60.299849 a.u.
+#
+Zn DZV-GTH-PADE-CONFINED
+ 1
+ 3 0 2 6 2 2 2
+ 6.4635610128 -0.0174178283 0.0000000000 0.0014889091 0.0000000000 0.2661076361 -0.0172911104
+ 3.3087913561 0.0729496060 0.0000000000 -0.0053382185 0.0000000000 0.3453918347 -0.0353171901
+ 1.4436868426 -0.2102985944 0.0000000000 0.0544382687 0.0000000000 0.3206623881 0.0094335277
+ 0.6045470598 -0.1788671076 0.0000000000 -0.0164095173 0.0000000000 0.2357873353 -0.3686660487
+ 0.2390582336 0.5149852625 0.0000000000 -0.2811557323 1.0000000000 0.1164010142 0.3573346078
+ 0.0857774784 0.7053938257 1.0000000000 -0.7792591266 0.0000000000 0.0149561710 0.8225277665
+#
+# Z(nuc) = 35
+# Z(eff) = 7
+# E(ref) = -13.399562 a.u.
+#
+Br DZVP-GTH-PADE
+ 2
+ 4 0 1 6 2 2
+ 3.1292582762 0.1580383222 0.0000000000 -0.0227993689 0.0000000000
+ 2.0410191811 -0.5451938775 0.0000000000 -0.0920733298 0.0000000000
+ 0.8302017350 0.1080068318 0.0000000000 0.1803022828 0.0000000000
+ 0.3973439755 0.6925896761 0.0000000000 0.4347908141 0.0000000000
+ 0.1725496378 0.4230867305 0.0000000000 0.4234285104 0.0000000000
+ 0.0696797072 0.0332389489 1.0000000000 0.1406796525 1.0000000000
+ 4 2 2 1 1
+ 0.3620000000 1.0000000000
+#
+# Yttrium
+#
+# Z(nuc) = 39
+# Z(eff) = 11
+# E(ref) = -38.220903 a.u. (DZV)
+#
+Y SZV-GTH-PADE
+ 1
+ 4 0 2 6 2 1 1
+ 7.8428845299 0.0803324138 -0.0266188717 0.0134161241 -0.0016439813
+ 2.7619481977 -0.6392520852 0.2386709814 -0.1893880809 -0.0012258216
+ 1.1534752103 0.4260952519 -0.1749784343 0.4372433962 0.1854518520
+ 0.4724776609 0.8755246609 -0.5963031281 0.6173916742 0.3755995103
+ 0.1689866773 0.0824597184 0.1334866382 0.1503112301 0.4711505916
+ 0.0490946914 -0.0003667507 1.0516399914 -0.0061616659 0.2624412351
+#
+Y SZV-GTH-PADE-CONFINED
+ 1
+ 4 0 2 6 2 1 1
+ 7.8513817096 0.0798606067 -0.0279472583 0.0137177365 -0.0014643321
+ 2.7616577921 -0.6382967169 0.2509901785 -0.1927451959 -0.0030943144
+ 1.1844670938 0.3929099619 -0.1729550553 0.4168976599 0.1811003704
+ 0.4898256283 0.8878410454 -0.6035125417 0.6214526828 0.3711873238
+ 0.1795686728 0.1040199200 0.0270233339 0.1694869546 0.4764905487
+ 0.0573407217 -0.0015793010 1.1284469161 -0.0059902205 0.2444820548
+#
+Y DZV-GTH-PADE
+ 1
+ 4 0 2 6 3 2 2
+ 7.8428845299 0.0803324138 -0.0266188717 0.0000000000 0.0134161241 0.0000000000 -0.0016439813 0.0000000000
+ 2.7619481977 -0.6392520852 0.2386709814 0.0000000000 -0.1893880809 0.0000000000 -0.0012258216 0.0000000000
+ 1.1534752103 0.4260952519 -0.1749784343 0.0000000000 0.4372433962 0.0000000000 0.1854518520 0.0000000000
+ 0.4724776609 0.8755246609 -0.5963031281 0.0000000000 0.6173916742 0.0000000000 0.3755995103 1.0000000000
+ 0.1689866773 0.0824597184 0.1334866382 0.0000000000 0.1503112301 1.0000000000 0.4711505916 0.0000000000
+ 0.0490946914 -0.0003667507 1.0516399914 1.0000000000 -0.0061616659 0.0000000000 0.2624412351 0.0000000000
+#
+Y DZV-GTH-PADE-CONFINED
+ 1
+ 4 0 2 6 3 2 2
+ 7.8513817096 0.0798606067 -0.0279472583 0.0000000000 0.0137177365 0.0000000000 -0.0014643321 0.0000000000
+ 2.7616577921 -0.6382967169 0.2509901785 0.0000000000 -0.1927451959 0.0000000000 -0.0030943144 0.0000000000
+ 1.1844670938 0.3929099619 -0.1729550553 0.0000000000 0.4168976599 0.0000000000 0.1811003704 0.0000000000
+ 0.4898256283 0.8878410454 -0.6035125417 0.0000000000 0.6214526828 0.0000000000 0.3711873238 1.0000000000
+ 0.1795686728 0.1040199200 0.0270233339 0.0000000000 0.1694869546 1.0000000000 0.4764905487 0.0000000000
+ 0.0573407217 -0.0015793010 1.1284469161 1.0000000000 -0.0059902205 0.0000000000 0.2444820548 0.0000000000
+#
+# Zirconium
+#
+# Z(nuc) = 40
+# Z(eff) = 12
+# E(ref) = -46.893180 a.u. (DZV)
+#
+Zr SZV-GTH-PADE
+ 1
+ 4 0 2 6 2 1 1
+ 7.6857477291 0.0921982715 -0.0300916002 0.0146645208 -0.0028305635
+ 2.8983441504 -0.7069142736 0.2663213129 -0.2102277970 0.0073835576
+ 1.2697609208 0.5009909419 -0.2139641740 0.4771534202 0.2198586769
+ 0.5172494858 0.8658642938 -0.6004758231 0.6141472939 0.4200820229
+ 0.1837156188 0.0697098809 0.1712660028 0.1280872093 0.4495790932
+ 0.0544846775 -0.0001210510 1.0314604844 -0.0061029355 0.1822139319
+#
+Zr SZV-GTH-PADE-CONFINED
+ 1
+ 4 0 2 6 2 1 1
+ 7.6907307864 0.0918380423 -0.0320131875 0.0151438658 -0.0025460744
+ 2.8994679368 -0.7065066090 0.2831559477 -0.2148939669 0.0047430657
+ 1.3083923278 0.4616304054 -0.2132614049 0.4535119288 0.2123619968
+ 0.5389907155 0.8834077941 -0.6128847036 0.6213717566 0.4126795546
+ 0.1971440852 0.0929467894 0.0453994877 0.1490106611 0.4547421602
+ 0.0656808473 -0.0016305751 1.1255334296 -0.0064460597 0.1726337227
+#
+Zr DZV-GTH-PADE
+ 1
+ 4 0 2 6 3 2 2
+ 7.6857477291 0.0921982715 -0.0300916002 0.0000000000 0.0146645208 0.0000000000 -0.0028305635 0.0000000000
+ 2.8983441504 -0.7069142736 0.2663213129 0.0000000000 -0.2102277970 0.0000000000 0.0073835576 0.0000000000
+ 1.2697609208 0.5009909419 -0.2139641740 0.0000000000 0.4771534202 0.0000000000 0.2198586769 0.0000000000
+ 0.5172494858 0.8658642938 -0.6004758231 0.0000000000 0.6141472939 0.0000000000 0.4200820229 1.0000000000
+ 0.1837156188 0.0697098809 0.1712660028 0.0000000000 0.1280872093 1.0000000000 0.4495790932 0.0000000000
+ 0.0544846775 -0.0001210510 1.0314604844 1.0000000000 -0.0061029355 0.0000000000 0.1822139319 0.0000000000
+#
+Zr DZV-GTH-PADE-CONFINED
+ 1
+ 4 0 2 6 3 2 2
+ 7.6907307864 0.0918380423 -0.0320131875 0.0000000000 0.0151438658 0.0000000000 -0.0025460744 0.0000000000
+ 2.8994679368 -0.7065066090 0.2831559477 0.0000000000 -0.2148939669 0.0000000000 0.0047430657 0.0000000000
+ 1.3083923278 0.4616304054 -0.2132614049 0.0000000000 0.4535119288 0.0000000000 0.2123619968 0.0000000000
+ 0.5389907155 0.8834077941 -0.6128847036 0.0000000000 0.6213717566 0.0000000000 0.4126795546 1.0000000000
+ 0.1971440852 0.0929467894 0.0453994877 0.0000000000 0.1490106611 1.0000000000 0.4547421602 0.0000000000
+ 0.0656808473 -0.0016305751 1.1255334296 1.0000000000 -0.0064460597 0.0000000000 0.1726337227 0.0000000000
+#
+# Platinum
+#
+# Z(nuc) = 78
+# Z(eff) = 18
+# E(ref) = -120.876931 a.u. (DZV)
+#
+Pt SZV-GTH-PADE
+ 1
+ 5 0 2 5 2 1 1
+ 3.8539902592 0.6550845009 -0.1051705366 0.1013168098 0.0757804127
+ 1.7615287193 -0.8764031847 0.1401591199 -0.4564614080 -0.2980475179
+ 0.7984755007 -0.5895118007 0.6070281980 -0.5905298499 -0.4267024585
+ 0.3063995931 -0.0418859472 -0.2491931231 -0.0921404881 -0.4156575987
+ 0.0905510437 0.0010007235 -1.0046330563 0.0002983670 -0.1378705014
+#
+Pt DZV-GTH-PADE
+ 1
+ 5 0 2 5 3 2 2
+ 3.8539902592 0.6550845009 -0.1051705366 0.0000000000 0.1013168098 0.0000000000 0.0757804127 0.0000000000
+ 1.7615287193 -0.8764031847 0.1401591199 0.0000000000 -0.4564614080 0.0000000000 -0.2980475179 0.0000000000
+ 0.7984755007 -0.5895118007 0.6070281980 0.0000000000 -0.5905298499 0.0000000000 -0.4267024585 1.0000000000
+ 0.3063995931 -0.0418859472 -0.2491931231 0.0000000000 -0.0921404881 1.0000000000 -0.4156575987 0.0000000000
+ 0.0905510437 0.0010007235 -1.0046330563 1.0000000000 0.0002983670 0.0000000000 -0.1378705014 0.0000000000
+#
+# r(cov) = 2.457 a.u.
+# E(ref) = -120.704482 a.u. (DZV)
+#
+Pt SZV-GTH-PADE-CONFINED
+ 1
+ 5 0 2 5 2 1 1
+ 3.8119175158 0.6811428125 -0.1098754333 0.1070703344 0.0816913963
+ 1.8322303424 -0.8481780351 0.1224415322 -0.4203762499 -0.2816553083
+ 0.8395270960 -0.6301940141 0.6208296307 -0.6135494498 -0.4250744523
+ 0.3248710896 -0.0565770730 -0.1523972357 -0.1113673639 -0.4272240550
+ 0.1034693582 0.0020421374 -1.0726205087 0.0007567030 -0.1392021184
+#
+Pt DZV-GTH-PADE-CONFINED
+ 1
+ 5 0 2 5 3 2 2
+ 3.8119175158 0.6811428125 -0.1098754333 0.0000000000 0.1070703344 0.0000000000 0.0816913963 0.0000000000
+ 1.8322303424 -0.8481780351 0.1224415322 0.0000000000 -0.4203762499 0.0000000000 -0.2816553083 0.0000000000
+ 0.8395270960 -0.6301940141 0.6208296307 0.0000000000 -0.6135494498 0.0000000000 -0.4250744523 1.0000000000
+ 0.3248710896 -0.0565770730 -0.1523972357 0.0000000000 -0.1113673639 1.0000000000 -0.4272240550 0.0000000000
+ 0.1034693582 0.0020421374 -1.0726205087 1.0000000000 0.0007567030 0.0000000000 -0.1392021184 0.0000000000
+#
+################################################################################
+#
+# DZVP basis sets optimized for the GTH pseudopotential and the BLYP
+# (Becke-Lee-Yang-Parr) exchange-correlation functional
+#
+# Shared exponents (family basis sets)
+#
+################################################################################
+#
+H DZV-GTH-BLYP
+ 1
+ 1 0 0 4 2
+ 8.5926819670 -0.0253743372 0.0000000000
+ 1.8741624886 -0.1423057735 0.0000000000
+ 0.5105244224 -0.2688793627 0.0000000000
+ 0.1671584984 -0.6811381593 1.0000000000
+#
+H DZV-GTH-BLYP-CONFINED
+ 1
+ 1 0 0 4 2
+ 8.5926819670 -0.0295744132 0.0000000000
+ 1.8741624886 -0.1366960483 0.0000000000
+ 0.5105244224 -0.3996700661 0.0000000000
+ 0.1671584984 -0.5535181527 1.0000000000
+#
+H DZVP-GTH-BLYP
+ 2
+ 1 0 0 4 2
+ 8.5926819670 -0.0253743372 0.0000000000
+ 1.8741624886 -0.1423057735 0.0000000000
+ 0.5105244224 -0.2688793627 0.0000000000
+ 0.1671584984 -0.6811381593 1.0000000000
+ 2 1 1 1 1
+ 0.7000000000 1.0000000000
+#
+H DZVP-GTH-BLYP-CONFINED
+ 2
+ 1 0 0 4 2
+ 8.5926819670 -0.0295744132 0.0000000000
+ 1.8741624886 -0.1366960483 0.0000000000
+ 0.5105244224 -0.3996700661 0.0000000000
+ 0.1671584984 -0.5535181527 1.0000000000
+ 2 1 1 1 1
+ 0.7000000000 1.0000000000
+#
+He DZV-GTH-BLYP
+ 1
+ 1 0 0 4 2
+ 11.1193917922 -0.0770450237 0.0000000000
+ 2.7858130727 -0.2506337219 0.0000000000
+ 0.7622149528 -0.4810430873 0.0000000000
+ 0.2069465438 -0.3647148361 1.0000000000
+#
+He DZVP-GTH-BLYP
+ 2
+ 1 0 0 4 2
+ 11.1193917922 -0.0770450237 0.0000000000
+ 2.7858130727 -0.2506337219 0.0000000000
+ 0.7622149528 -0.4810430873 0.0000000000
+ 0.2069465438 -0.3647148361 1.0000000000
+ 2 1 1 1 1
+ 0.7000000000 1.0000000000
+#
+Li DZV-GTH-BLYP
+ 1
+ 1 0 0 6 3
+ 9.2302808251 0.1415242446 -0.0269136246 0.0000000000
+ 4.3944449344 0.2843546506 -0.0528260176 0.0000000000
+ 1.4510059930 0.4411787547 -0.1332651028 0.0000000000
+ 0.5085373954 0.2629872002 -0.0961377531 0.0000000000
+ 0.0767907273 0.0115877019 0.5683374551 0.0000000000
+ 0.0261032845 -0.0035737781 0.5290064307 1.0000000000
+#
+Li DZVP-GTH-BLYP
+ 1
+ 1 0 1 6 3 3
+ 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 1.0000000000 0.0000000000 0.0000000000
+ 0.0767907273 0.0115877019 0.5683374551 0.0000000000 0.0000000000 1.0000000000 0.0000000000
+ 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0000000000 0.0000000000 1.0000000000
+#
+Be DZV-GTH-BLYP
+ 1
+ 1 0 0 6 3
+ 16.7422288908 0.0966449867 -0.0233351760 0.0000000000
+ 8.5397710546 0.3229144731 -0.0609785084 0.0000000000
+ 2.8008728446 0.4309094768 -0.1582208472 0.0000000000
+ 1.0279668171 0.2665960365 -0.0996495616 0.0000000000
+ 0.1816198908 0.0129440911 0.5661714027 0.0000000000
+ 0.0575318884 -0.0033470492 0.5467939201 1.0000000000
+#
+Be DZVP-GTH-BLYP
+ 1
+ 1 0 1 6 3 3
+ 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0000000000 0.0000000000 0.0000000000
+ 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 1.0000000000 0.0000000000 0.0000000000
+ 0.1816198908 0.0129440911 0.5661714027 0.0000000000 0.0000000000 1.0000000000 0.0000000000
+ 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0000000000 0.0000000000 1.0000000000
+#
+B DZVP-GTH-BLYP
+ 2
+ 2 0 1 4 2 2
+ 2.8461657736 0.1478743320 0.0000000000 -0.0780482479 0.0000000000
+ 0.8351785230 -0.0200254137 0.0000000000 -0.2557970914 0.0000000000
+ 0.2702560177 -0.6820892853 0.0000000000 -0.4542195946 0.0000000000
+ 0.0805636848 -0.4080927351 1.0000000000 -0.4455266641 1.0000000000
+ 3 2 2 1 1
+ 0.4000000000 1.0000000000
+#
+C DZVP-GTH-BLYP
+ 2
+ 2 0 1 4 2 2
+ 4.3451975957 0.1511172750 0.0000000000 -0.0883417890 0.0000000000
+ 1.2765552224 -0.0330272512 0.0000000000 -0.2797032766 0.0000000000
+ 0.4047139801 -0.6994401873 0.0000000000 -0.4686400677 0.0000000000
+ 0.1166096360 -0.3842706677 1.0000000000 -0.4085514115 1.0000000000
+ 3 2 2 1 1
+ 0.6000000000 1.0000000000
+#
+N DZVP-GTH-BLYP
+ 2
+ 2 0 1 4 2 2
+ 6.1514293421 0.1529382304 0.0000000000 -0.0952593918 0.0000000000
+ 1.8080207176 -0.0415737876 0.0000000000 -0.2946953365 0.0000000000
+ 0.5656159036 -0.7060780663 0.0000000000 -0.4740427661 0.0000000000
+ 0.1593207770 -0.3734107042 1.0000000000 -0.3884930037 1.0000000000
+ 3 2 2 1 1
+ 0.7000000000 1.0000000000
+#
+O DZVP-GTH-BLYP
+ 2
+ 2 0 1 4 2 2
+ 8.2783332000 0.1537128043 0.0000000000 -0.1000437084 0.0000000000
+ 2.4319182697 -0.0468575728 0.0000000000 -0.3046718654 0.0000000000
+ 0.7530401707 -0.7092306221 0.0000000000 -0.4764866041 0.0000000000
+ 0.2084649705 -0.3678036990 1.0000000000 -0.3764915728 1.0000000000
+ 3 2 2 1 1
+ 0.8000000000 1.0000000000
+#
+O DZVP-GTH-BLYP-CONFINED
+ 2
+ 2 0 1 4 2 2
+ 8.8354826103 0.1386860737 0.0000000000 -0.0892277038 0.0000000000
+ 2.7621439773 0.0162775038 0.0000000000 -0.2724019359 0.0000000000
+ 0.8984199177 -0.6272143534 0.0000000000 -0.4630551829 0.0000000000
+ 0.2813539810 -0.4833352657 1.0000000000 -0.4046182936 1.0000000000
+ 3 2 2 1 1
+ 0.8000000000 1.0000000000
+#
+F DZVP-GTH-BLYP
+ 2
+ 2 0 1 4 2 2
+ 10.7284760684 0.1539953252 0.0000000000 -0.1034591141 0.0000000000
+ 3.1496622427 -0.0503062083 0.0000000000 -0.3116781877 0.0000000000
+ 0.9671794608 -0.7107682323 0.0000000000 -0.4776960745 0.0000000000
+ 0.2640315133 -0.3648266470 1.0000000000 -0.3688578623 1.0000000000
+ 3 2 2 1 1
+ 1.0000000000 1.0000000000
+#
+Ne DZVP-GTH-BLYP
+ 2
+ 2 0 1 4 2 2
+ 13.5711021582 0.1528118547 0.0000000000 -0.1055093745 0.0000000000
+ 3.9754062896 -0.0499228626 0.0000000000 -0.3161557844 0.0000000000
+ 1.2121681091 -0.7116163527 0.0000000000 -0.4784388183 0.0000000000
+ 0.3268420958 -0.3647465749 1.0000000000 -0.3648062165 1.0000000000
+ 3 2 2 1 1
+ 1.2000000000 1.0000000000
+#
+Na DZVP-GTH-BLYP
+ 2
+ 2 0 1 6 3 3
+ 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0412394777 0.0000000000 0.0000000000
+ 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.1340487332 0.0000000000 0.0000000000
+ 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.3537211057 0.0000000000 0.0000000000
+ 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.4486246648 0.0000000000 0.0000000000
+ 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 0.2617452725 1.0000000000 0.0000000000
+ 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0111532456 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.1169000000 1.0000000000
+#
+Mg DZVP-GTH-BLYP
+ 2
+ 2 0 1 6 3 3
+ 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0574690984 0.0000000000 0.0000000000
+ 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.1834886260 0.0000000000 0.0000000000
+ 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.3728084155 0.0000000000 0.0000000000
+ 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.4211046995 0.0000000000 0.0000000000
+ 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 0.1968486915 1.0000000000 0.0000000000
+ 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0067129918 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.1870000000 1.0000000000
+#
+Al DZVP-GTH-BLYP
+ 2
+ 3 0 1 4 2 2
+ 0.9040202750 0.2819459889 0.0000000000 0.0202901873 0.0000000000
+ 0.2716888904 -0.3565936829 0.0000000000 -0.2865844984 0.0000000000
+ 0.1038208154 -0.7126726101 0.0000000000 -0.4993035494 0.0000000000
+ 0.0361219503 -0.1315446458 1.0000000000 -0.3664719249 1.0000000000
+ 3 2 2 1 1
+ 0.3000000000 1.0000000000
+#
+Al DZVP-GTH-BLYP-CONFINED
+ 2
+ 3 0 1 4 2 2
+ 0.9188833080 0.2847922923 0.0000000000 0.0265971886 0.0000000000
+ 0.3059227599 -0.2166908019 0.0000000000 -0.2493477448 0.0000000000
+ 0.1405671989 -0.6528454698 0.0000000000 -0.4330290941 0.0000000000
+ 0.0701003942 -0.3130607257 1.0000000000 -0.4145972860 1.0000000000
+ 3 2 2 1 1
+ 0.3000000000 1.0000000000
+#
+Si DZVP-GTH-BLYP
+ 2
+ 3 0 1 4 2 2
+ 1.1607523260 0.3347731757 0.0000000000 0.0434283150 0.0000000000
+ 0.4367408478 -0.3093572718 0.0000000000 -0.2863246710 0.0000000000
+ 0.1596639467 -0.7662114250 0.0000000000 -0.5309372647 0.0000000000
+ 0.0542076476 -0.1654691868 1.0000000000 -0.3502990755 1.0000000000
+ 3 2 2 1 1
+ 0.4500000000 1.0000000000
+#
+Si DZVP-GTH-BLYP-CONFINED
+ 2
+ 3 0 1 4 2 2
+ 1.1846613412 0.3285317082 0.0000000000 0.0525302034 0.0000000000
+ 0.4966320416 -0.1837395449 0.0000000000 -0.2375844983 0.0000000000
+ 0.2018817867 -0.7175956794 0.0000000000 -0.4934742426 0.0000000000
+ 0.0883185787 -0.3186166920 1.0000000000 -0.3999071137 1.0000000000
+ 3 2 2 1 1
+ 0.4500000000 1.0000000000
+#
+P DZVP-GTH-BLYP
+ 2
+ 3 0 1 4 2 2
+ 1.4438479448 0.3786128496 0.0000000000 0.0768556482 0.0000000000
+ 0.6655205239 -0.2651542911 0.0000000000 -0.2851732159 0.0000000000
+ 0.2306279229 -0.8037940077 0.0000000000 -0.5540528446 0.0000000000
+ 0.0761045314 -0.2088239606 1.0000000000 -0.3549348725 1.0000000000
+ 3 2 2 1 1
+ 0.5500000000 1.0000000000
+#
+S DZVP-GTH-BLYP
+ 2
+ 3 0 1 4 2 2
+ 1.7644177483 0.4114656852 0.0000000000 0.1207217819 0.0000000000
+ 0.9717752574 -0.2250656540 0.0000000000 -0.2949379210 0.0000000000
+ 0.3174012156 -0.8265244883 0.0000000000 -0.5702721181 0.0000000000
+ 0.1021260036 -0.2549919207 1.0000000000 -0.3673119254 1.0000000000
+ 3 2 2 1 1
+ 0.6500000000 1.0000000000
+#
+Cl DZVP-GTH-BLYP
+ 2
+ 3 0 1 4 2 2
+ 2.1331287798 0.4248059842 0.0000000000 0.1653685236 0.0000000000
+ 1.3235903746 -0.1892927953 0.0000000000 -0.3177398987 0.0000000000
+ 0.4137876064 -0.8368579090 0.0000000000 -0.5798040681 0.0000000000
+ 0.1308257425 -0.2914138536 1.0000000000 -0.3759941633 1.0000000000
+ 3 2 2 1 1
+ 0.7500000000 1.0000000000
+#
+Ar DZVP-GTH-BLYP
+ 2
+ 3 0 1 4 2 2
+ 2.5545614018 0.4141718172 0.0000000000 0.1900119384 0.0000000000
+ 1.6618834559 -0.1513194180 0.0000000000 -0.3348991938 0.0000000000
+ 0.5128881676 -0.8416116448 0.0000000000 -0.5845220689 0.0000000000
+ 0.1605817921 -0.3128170499 1.0000000000 -0.3771344877 1.0000000000
+ 3 2 2 1 1
+ 0.8500000000 1.0000000000
+#
+K DZVP-GTH-BLYP
+ 2
+ 3 0 1 6 3 3
+ 4.7446150543 0.6776090858 -0.1330438947 0.0000000000 0.0442549261 0.0000000000 0.0000000000
+ 4.0634061217 -1.0488085165 0.2215127842 0.0000000000 -0.1105968228 0.0000000000 0.0000000000
+ 1.3597003283 0.1782277656 -0.0238079016 0.0000000000 0.3264615514 0.0000000000 0.0000000000
+ 0.5555828915 0.8152922135 -0.3671176099 0.0000000000 0.5369026258 0.0000000000 0.0000000000
+ 0.2069147328 0.2513051410 -0.0812211744 0.0000000000 0.2886757585 1.0000000000 0.0000000000
+ 0.0314551108 -0.0007525995 1.0760313569 1.0000000000 0.0096972783 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.0741000000 1.0000000000
+#
+K DZVP-GTH-BLYP-CONFINED
+ 2
+ 3 0 1 6 3 3
+ 5.0541010987 0.3579755406 -0.0764703445 0.0000000000 0.0214294191 0.0000000000 0.0000000000
+ 3.9172656623 -0.7279027742 0.1727468706 0.0000000000 -0.0903397463 0.0000000000 0.0000000000
+ 1.3875920988 0.1617562448 -0.0280980511 0.0000000000 0.3167508594 0.0000000000 0.0000000000
+ 0.5688300282 0.8136478071 -0.3703988041 0.0000000000 0.5367387047 0.0000000000 0.0000000000
+ 0.2124883615 0.2680905299 -0.1358924595 0.0000000000 0.2992577807 1.0000000000 0.0000000000
+ 0.0365517013 -0.0006990076 1.1057124282 1.0000000000 0.0115831023 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.0741000000 1.0000000000
+#
+# Titanium
+#
+# Z(nuc) = 22
+# Z(eff) = 12
+# E(ref) = -57.936907 a.u.
+#
+Ti DZV-GTH-BLYP
+ 1
+ 3 0 2 6 3 2 2
+ 7.7577063940 -0.0020221836 0.0007040530 0.0000000000 -0.1128549787 0.0000000000 0.0514577128 -0.0296043049
+ 3.9130950485 -0.4886848871 0.1358104132 0.0000000000 0.1055473912 0.0000000000 0.1904588963 -0.1242820460
+ 1.5201082969 0.6401079822 -0.2125240090 0.0000000000 0.5200032209 0.0000000000 0.3308521630 -0.2103629080
+ 0.5931432380 0.6699336988 -0.4587761894 0.0000000000 0.4712945273 0.0000000000 0.3789723974 -0.2097314556
+ 0.2016337402 0.0458870927 0.2236504805 0.0000000000 0.0769848218 1.0000000000 0.3321693836 0.2301712912
+ 0.0555239732 -0.0006070586 0.9681970919 1.0000000000 -0.0038977980 0.0000000000 0.1083505565 0.8189372496
+#
+# Z(nuc) = 56
+# Z(eff) = 10
+# E(ref) = -25.242058 a.u.
+#
+Ba SZV-GTH-BLYP
+ 1
+ 5 0 1 3 2 1
+ 1.4209812500 -0.5031736249 -0.2251634082 -0.1405229393
+ 0.3546440900 1.2590856152 0.8249457612 1.0335378927
+ 0.0425115800 0.0618835363 -1.1709205133 0.1096101386
+#
+################################################################################
+#
+# DZVP basis sets optimized for the GTH pseudopotential and the PBE (Perdew-
+# Burke-Ernzerhof, 1996) exchange-correlation functional
+#
+# Shared exponents (family basis sets)
+#
+################################################################################
+#
+# Hydrogen
+#
+# Z(nuc) = 1
+# Z(eff) = 1
+# E(ref) = -0.387060 a.u. (DZV)
+#
+H DZV-GTH-PBE
+ 1
+ 1 0 0 4 2
+ 8.4486934208 -0.0290463773 0.0000000000
+ 1.8581649215 -0.1327955318 0.0000000000
+ 0.5076108225 -0.4061407363 0.0000000000
+ 0.1673904511 -0.5490803703 1.0000000000
+#
+H DZVP-GTH-PBE
+ 2
+ 1 0 0 4 2
+ 8.4486934208 -0.0290463773 0.0000000000
+ 1.8581649215 -0.1327955318 0.0000000000
+ 0.5076108225 -0.4061407363 0.0000000000
+ 0.1673904511 -0.5490803703 1.0000000000
+ 2 1 1 1 1
+ 0.7000000000 1.0000000000
+#
+# Carbon
+#
+# Z(nuc) = 6
+# Z(eff) = 4
+# E(ref) = -5.357012 a.u. (DZV)
+#
+C DZVP-GTH-PBE
+ 2
+ 2 0 1 4 2 2
+ 4.3657614966 0.1476030280 0.0000000000 -0.0864171061 0.0000000000
+ 1.2749626469 -0.0210014779 0.0000000000 -0.2743211800 0.0000000000
+ 0.4052884311 -0.7098993929 0.0000000000 -0.4772572587 0.0000000000
+ 0.1172717248 -0.3801259461 1.0000000000 -0.4035098365 1.0000000000
+ 3 2 2 1 1
+ 0.6000000000 1.0000000000
+#
+# Nitrogen
+#
+# Z(nuc) = 7
+# Z(eff) = 5
+# E(ref) = -9.642007 a.u. (DZV)
+#
+N DZVP-GTH-PBE
+ 2
+ 2 0 1 4 2 2
+ 6.1646187898 0.1507499417 0.0000000000 -0.0938164220 0.0000000000
+ 1.8037211883 -0.0339053520 0.0000000000 -0.2912161121 0.0000000000
+ 0.5658506122 -0.7128963473 0.0000000000 -0.4795028541 0.0000000000
+ 0.1603297607 -0.3703029459 1.0000000000 -0.3849298984 1.0000000000
+ 3 2 2 1 1
+ 0.7000000000 1.0000000000
+#
+# Oxygen
+#
+# Z(nuc) = 8
+# Z(eff) = 6
+# E(ref) = -15.773873 a.u. (DZV)
+#
+O DZVP-GTH-PBE
+ 2
+ 2 0 1 4 2 2
+ 8.2968917719 0.1521363234 0.0000000000 -0.0985730287 0.0000000000
+ 2.4314066255 -0.0407682329 0.0000000000 -0.3018606942 0.0000000000
+ 0.7547606612 -0.7133526943 0.0000000000 -0.4800913367 0.0000000000
+ 0.2102342150 -0.3666620394 1.0000000000 -0.3745464613 1.0000000000
+ 3 2 2 1 1
+ 0.8000000000 1.0000000000
+#
+# Magnesium
+#
+# Z(nuc) = 12
+# Z(eff) = 10
+# E(ref) = -63.225154 a.u. (DZV)
+#
+Mg DZVP-GTH-PBE-q10 DZVP-GTH-PBE
+ 2
+ 2 0 1 6 3 3
+ 28.2523693585 -0.0714106769 0.0169520109 0.0000000000 0.0508396337 0.0000000000 0.0000000000
+ 11.3902578811 -0.1643154146 0.0358612451 0.0000000000 0.1704940251 0.0000000000 0.0000000000
+ 4.2988917455 0.2636167334 -0.0572539076 0.0000000000 0.3626339588 0.0000000000 0.0000000000
+ 1.5759918035 0.6448595194 -0.2521366266 0.0000000000 0.4306062033 0.0000000000 0.0000000000
+ 0.5613579735 0.2752673720 -0.0973472023 0.0000000000 0.2152016385 1.0000000000 0.0000000000
+ 0.0754606217 -0.0003305902 1.0641066589 1.0000000000 0.0081228668 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.1870000000 1.0000000000
+#
+# all radii fixed to 0.18
+#
+# Z(nuc) = 12
+# Z(eff) = 10
+# E(ref) = -62.588650 a.u. (DZV)
+#
+Mg DZV-GTH-PBE-q10-soft
+ 2
+ 2 0 1 6 3 3
+ 18.8104523828 -0.1661468987 0.0354167535 0.0000000000 0.0566689026 0.0000000000 0.0000000000
+ 8.2318014002 -0.0567549189 0.0064682696 0.0000000000 0.2254152529 0.0000000000 0.0000000000
+ 3.1566348611 0.4035375328 -0.0939726004 0.0000000000 0.4018442569 0.0000000000 0.0000000000
+ 1.2110282519 0.6033695127 -0.2761377801 0.0000000000 0.3834403179 0.0000000000 0.0000000000
+ 0.4518289787 0.1550065597 -0.0102084295 1.0000000000 0.1456919835 1.0000000000 0.0000000000
+ 0.0733999314 -0.0006466925 1.0489008353 0.0000000000 0.0034002162 0.0000000000 1.0000000000
+ 3 2 2 1 1
+ 0.1870000000 1.0000000000
+#
+# Z(nuc) = 12
+# Z(eff) = 2
+# E(ref) = -0.826790 a.u. (DZV)
+#
+Mg DZVP-GTH-PBE-q2
+ 2
+ 3 0 0 4 2
+ 1.4682667137 0.0219081251 0.0000000000
+ 0.6661420794 0.1894369669 0.0000000000
+ 0.1116164481 -0.6758108328 0.0000000000
+ 0.0398960535 -0.4565650195 1.0000000000
+ 3 1 1 1 1
+ 0.2000000000 1.0000000000
+#
+# Silicon
+#
+# Z(nuc) = 14
+# Z(eff) = 4
+# E(ref) = -3.739451 a.u. (DZV)
+#
+Si DZVP-GTH-PBE
+ 2
+ 3 0 1 4 2 2
+ 1.1815290892 0.3214648125 0.0000000000 0.0458533253 0.0000000000
+ 0.4454622072 -0.2454343061 0.0000000000 -0.2633419994 0.0000000000
+ 0.1674585747 -0.7952663455 0.0000000000 -0.5433222352 0.0000000000
+ 0.0564288769 -0.1828967955 1.0000000000 -0.3560783416 1.0000000000
+ 3 2 2 1 1
+ 0.4500000000 1.0000000000
+#
+# Phosphorus
+#
+# Z(nuc) = 15
+# Z(eff) = 5
+# E(ref) = -6.396285 a.u. (DZV)
+#
+P DZVP-GTH-PBE
+ 2
+ 3 0 1 4 2 2
+ 1.4802317376 0.3584488109 0.0000000000 0.0813818902 0.0000000000
+ 0.6986713896 -0.1974902111 0.0000000000 -0.2594593013 0.0000000000
+ 0.2410963537 -0.8300256683 0.0000000000 -0.5714822479 0.0000000000
+ 0.0788943128 -0.2268703009 1.0000000000 -0.3611947554 1.0000000000
+ 3 2 2 1 1
+ 0.5500000000 1.0000000000
+#
+# Sulfur
+#
+# Z(nuc) = 16
+# Z(eff) = 6
+# E(ref) = -10.064918 a.u. (DZV)
+#
+S DZVP-GTH-PBE
+ 2
+ 3 0 1 4 2 2
+ 1.8210130043 0.3787811739 0.0000000000 0.1262123760 0.0000000000
+ 1.0326142421 -0.1527118831 0.0000000000 -0.2717532297 0.0000000000
+ 0.3304499316 -0.8445546077 0.0000000000 -0.5856508153 0.0000000000
+ 0.1058215004 -0.2742356178 1.0000000000 -0.3747165087 1.0000000000
+ 3 2 2 1 1
+ 0.6500000000 1.0000000000
+#
+# Calcium
+#
+# Z(nuc) = 20
+# Z(eff) = 10
+# E(ref) = -36.615304 a.u. (DZV)
+#
+Ca DZVP-GTH-PBE-q10 DZVP-GTH-PBE
+ 2
+ 3 0 1 4 3 2
+ 2.8342212933 0.6441471192 0.2090958309 0.0000000000 0.1692254340 0.0000000000
+ 1.4833415585 -0.6848623428 -0.2618151665 0.0000000000 -0.5926970057 0.0000000000
+ 0.4519073282 -0.8089853788 -0.4137067900 0.0000000000 -0.6168657871 0.0000000000
+ 0.0502772140 -0.0131335018 1.1126219713 1.0000000000 -0.0361141736 1.0000000000
+ 3 2 2 1 1
+ 0.1088000000 1.0000000000
+#
+# Basis set optimised wrt 'Au GTH-PBE-q11'
+#
+Au TZ-GTH
+ 1
+ 1 0 2 6 3 3 3
+ 3.333 -0.2996385052 -0.0253458759 -0.0505901975 0.047560000000 0.0233626853 -0.0684498204 -0.0411742318 -0.0069631085 -0.0874460677
+ 1.582 -0.0735011750 0.0529347225 0.3174596863 -0.10200000000 -0.0112096790 0.3475804049 1.1908036284 0.7214138304 1.5934218487
+ .7514 3.4198421760 0.0063068212 -1.0018695196 0.002000000 -0.1543550102 -0.9013800582 1.4081117116 1.000000000 1.2910850825
+ .3568 1.000000000 -0.3216103136 1.00000000000 -0.3480000000 -0.1918211838 1.0 1.000000000 0.7172330126 1.000000000
+ .1694 -7.5936501839 1.000000000 -0.4219772167 0.9589000000 1.000000000 -0.4056275576 0.6305837811 -0.1109815597 3.2469320583
+ .0804 -1.4837051517 0.1624309950 1.6448580273 1.0000000000 -0.1069487306 0.4438513365 0.0688923738 -1.0201823698 -2.0909150178
+#
+################################################################################
+#
+# QS basis sets using as a guidance the results returned by
+# http://www.emsl.pnl.gov/forms/basisform.html
+# for BASIS="6-311++G(3df,3pd)"
+# (i.e. a pretty good gaussian basis set)
+# only polarisation / diffuse exponents are taken from this set
+# since we use pseudos I took the basis sets optimized for the pseudos splitting of to TZV
+# for the base part
+# as they're not really family basis sets, they are not optimal for performance with QS
+# TZVDD3DF3PD-GTH-BLYP
+# triple zeta for the valence, difuse/difuse (i.e. ++) , 3 d 1 f / 3d 1p, optimized for GTH-BLYP pseudo
+#
+#
+#Elements References
+#-------- ----------
+#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
+# J. Chem. Phys. 72, 650 (1980)
+#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
+#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
+# J. Chem. Phys. 107, 5016 (1997).
+#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
+# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
+#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
+# 103, 1878 (1995)
+#Elements References
+#-------- ----------
+#H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
+#Elements Reference
+#-------- ----------
+#H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
+# (1983).
+#
+H TZVDD3DF3PD-GTH-BLYP
+ 6
+ 1 0 0 4 3
+ 8.5926819670 -0.0253743372 0.0000000000 0.0
+ 1.8741624886 -0.1423057735 0.0000000000 0.0
+ 0.5105244224 -0.2688793627 0.0000000000 1.0
+ 0.1671584984 -0.6811381593 1.0000000000 0.0
+ 2 1 1 1 1
+ 3.0000 1.0
+ 2 1 1 1 1
+ 0.7500 1.0
+ 2 1 1 1 1
+ 0.1875 1.0
+ 3 2 2 1 1
+ 1.0000 1.0
+ 1 0 0 1 1
+ 0.0360 1.0
+#
+He TZVDD3DF3PD-GTH-BLYP
+ 5
+ 1 0 0 4 3
+ 11.1193917922 -0.0770450237 0.0000000000 0.0
+ 2.7858130727 -0.2506337219 0.0000000000 0.0
+ 0.7622149528 -0.4810430873 0.0000000000 1.0
+ 0.2069465438 -0.3647148361 1.0000000000 0.0
+ 2 1 1 1 1
+ 3.0000 1.0
+ 2 1 1 1 1
+ 0.7500 1.0
+ 2 1 1 1 1
+ 0.1875 1.0
+ 3 2 2 1 1
+ 2.0000 1.0
+#
+Li TZVDD3DF3PD-GTH-BLYP
+ 6
+ 2 0 1 6 5 3
+ 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0 0.0 0.0 0.0 0.0
+ 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0 0.0 0.0 0.0 0.0
+ 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0 0.0 0.0 0.0 0.0
+ 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 0.0 1.0 0.0 0.0 1.0
+ 0.0767907273 0.0115877019 0.5683374551 0.0000000000 1.0 0.0 0.0 1.0 0.0
+ 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0 0.0 1.0 0.0 0.0
+ 3 2 2 1 1
+ 0.8000 1.0
+ 3 2 2 1 1
+ 0.2000 1.0
+ 3 2 2 1 1
+ 0.0500 1.0
+ 4 3 3 1 1
+ 0.1500 1.0
+ 2 0 1 1 1 1
+ 0.0074 1.0 1.0
+#
+Be TZVDD3DF3PD-GTH-BLYP
+ 6
+ 1 0 1 6 5 3
+ 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0 0.0 0.0 0.0 0.0
+ 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0 0.0 0.0 0.0 0.0
+ 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0 0.0 0.0 0.0 0.0
+ 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 0.0 1.0 0.0 0.0 1.0
+ 0.1816198908 0.0129440911 0.5661714027 0.0000000000 1.0 0.0 0.0 1.0 0.0
+ 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0 0.0 1.0 0.0 0.0
+ 3 2 2 1 1
+ 1.02000 1.0
+ 3 2 2 1 1
+ 0.25500 1.0
+ 3 2 2 1 1
+ 0.06375 1.0
+ 4 3 3 1 1
+ 0.26000 1.0
+ 2 0 1 1 1 1
+ 0.0207 1.0 1.0
+
+#
+B TZVDD3DF3PD-GTH-BLYP
+ 6
+ 2 0 1 4 3 3
+ 2.8461657736 0.1478743320 0.0000000000 0.0 -0.0780482479 0.0000000000 0.0
+ 0.8351785230 -0.0200254137 0.0000000000 0.0 -0.2557970914 0.0000000000 0.0
+ 0.2702560177 -0.6820892853 0.0000000000 1.0 -0.4542195946 0.0000000000 1.0
+ 0.0805636848 -0.4080927351 1.0000000000 0.0 -0.4455266641 1.0000000000 0.0
+ 3 2 2 1 1
+ 1.60400 1.0
+ 3 2 2 1 1
+ 0.40100 1.0
+ 3 2 2 1 1
+ 0.10025 1.0
+ 4 3 3 1 1
+ 0.50000 1.0
+ 2 0 1 1 1 1
+ 0.03150 1.0 1.0
+#
+C TZVDD3DF3PD-GTH-BLYP
+ 6
+ 2 0 1 4 3 3
+ 4.3451975957 0.1511172750 0.0000000000 0.0 -0.0883417890 0.0000000000 0.0
+ 1.2765552224 -0.0330272512 0.0000000000 0.0 -0.2797032766 0.0000000000 0.0
+ 0.4047139801 -0.6994401873 0.0000000000 1.0 -0.4686400677 0.0000000000 1.0
+ 0.1166096360 -0.3842706677 1.0000000000 0.0 -0.4085514115 1.0000000000 0.0
+ 3 2 2 1 1
+ 2.50400 1.0
+ 3 2 2 1 1
+ 0.62600 1.0
+ 3 2 2 1 1
+ 0.15650 1.0
+ 4 3 3 1 1
+ 0.80000 1.0
+ 2 0 1 1 1 1
+ 0.04380 1.0 1.0
+
+#
+N TZVDD3DF3PD-GTH-BLYP
+ 6
+ 2 0 1 4 3 3
+ 6.1514293421 0.1529382304 0.0000000000 0.0 -0.0952593918 0.0000000000 0.0
+ 1.8080207176 -0.0415737876 0.0000000000 0.0 -0.2946953365 0.0000000000 0.0
+ 0.5656159036 -0.7060780663 0.0000000000 1.0 -0.4740427661 0.0000000000 1.0
+ 0.1593207770 -0.3734107042 1.0000000000 0.0 -0.3884930037 1.0000000000 0.0
+ 3 2 2 1 1
+ 3.65200 1.0
+ 3 2 2 1 1
+ 0.91300 1.0
+ 3 2 2 1 1
+ 0.22825 1.0
+ 4 3 3 1 1
+ 1.00000 1.0
+ 2 0 1 1 1 1
+ 0.06390 1.0 1.0
+#
+O TZVDD3DF3PD-GTH-BLYP
+ 6
+ 2 0 1 4 3 3
+ 8.2783332000 0.1537128043 0.0000000000 0.0 -0.1000437084 0.0000000000 0.0
+ 2.4319182697 -0.0468575728 0.0000000000 0.0 -0.3046718654 0.0000000000 0.0
+ 0.7530401707 -0.7092306221 0.0000000000 1.0 -0.4764866041 0.0000000000 1.0
+ 0.2084649705 -0.3678036990 1.0000000000 0.0 -0.3764915728 1.0000000000 0.0
+ 3 2 2 1 1
+ 5.16000 1.0
+ 3 2 2 1 1
+ 1.29200 1.0
+ 3 2 2 1 1
+ 0.33250 1.0
+ 4 3 3 1 1
+ 1.40000 1.0
+ 2 0 1 1 1 1
+ 0.08450 1.0 1.0
+#
+F TZVDD3DF3PD-GTH-BLYP
+ 6
+ 2 0 1 4 3 3
+ 10.7284760684 0.1539953252 0.0000000000 0.0 -0.1034591141 0.0000000000 0.0
+ 3.1496622427 -0.0503062083 0.0000000000 0.0 -0.3116781877 0.0000000000 0.0
+ 0.9671794608 -0.7107682323 0.0000000000 1.0 -0.4776960745 0.0000000000 1.0
+ 0.2640315133 -0.3648266470 1.0000000000 0.0 -0.3688578623 1.0000000000 0.0
+ 3 2 2 1 1
+ 7.00000 1.0
+ 3 2 2 1 1
+ 1.75000 1.0
+ 3 2 2 1 1
+ 0.43750 1.0
+ 4 3 3 1 1
+ 1.85000 1.0
+ 2 0 1 1 1 1
+ 0.10760 1.0 1.0
+#
+Ne TZVDD3DF3PD-GTH-BLYP
+ 6
+ 2 0 1 4 3 3
+ 13.5711021582 0.1528118547 0.0000000000 0.0 -0.1055093745 0.0000000000 0.0
+ 3.9754062896 -0.0499228626 0.0000000000 0.0 -0.3161557844 0.0000000000 0.0
+ 1.2121681091 -0.7116163527 0.0000000000 1.0 -0.4784388183 0.0000000000 1.0
+ 0.3268420958 -0.3647465749 1.0000000000 0.0 -0.3648062165 1.0000000000 0.0
+ 3 2 2 1 1
+ 9.21600 1.0
+ 3 2 2 1 1
+ 2.30400 1.0
+ 3 2 2 1 1
+ 0.57600 1.0
+ 4 3 3 1 1
+ 2.50000 1.0
+ 2 0 1 1 1 1
+ 0.13000 1.0 1.0
+#
+Na TZVDD3DF3PD-GTH-BLYP
+ 6
+ 2 0 1 6 5 5
+ 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0 0.0 0.0412394777 0.0000000000 0.0000000000 0.0 0.0
+ 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.0 0.0 0.1340487332 0.0000000000 0.0000000000 0.0 0.0
+ 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.0 0.0 0.3537211057 0.0000000000 0.0000000000 0.0 1.0
+ 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.0 1.0 0.4486246648 0.0000000000 0.0000000000 1.0 0.0
+ 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 1.0 0.0 0.2617452725 1.0000000000 0.0000000000 0.0 0.0
+ 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0 0.0 0.0111532456 0.0000000000 1.0000000000 0.0 0.0
+ 3 2 2 1 1
+ 0.70000 1.0
+ 3 2 2 1 1
+ 0.17500 1.0
+ 3 2 2 1 1
+ 0.04375 1.0
+ 4 3 3 1 1
+ 0.15000 1.0
+ 2 0 1 1 1 1
+ 0.00760 1.0 1.0
+
+#
+Mg TZVDD3DF3PD-GTH-BLYP
+ 6
+ 2 0 1 6 5 5
+ 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0 0.0 0.0574690984 0.0000000000 0.0000000000 0.0 0.0
+ 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.0 0.0 0.1834886260 0.0000000000 0.0000000000 0.0 0.0
+ 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.0 0.0 0.3728084155 0.0000000000 0.0000000000 1.0 0.0
+ 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.0 1.0 0.4211046995 0.0000000000 0.0000000000 0.0 1.0
+ 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 1.0 0.0 0.1968486915 1.0000000000 0.0000000000 0.0 0.0
+ 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0 0.0 0.0067129918 0.0000000000 1.0000000000 0.0 0.0
+ 3 2 2 1 1
+ 0.70000 1.0
+ 3 2 2 1 1
+ 0.17500 1.0
+ 3 2 2 1 1
+ 0.04375 1.0
+ 4 3 3 1 1
+ 0.20000 1.0
+ 2 0 1 1 1 1
+ 0.01460 1.0 1.0
+
+#
+Al TZVDD3DF3PD-GTH-BLYP
+ 6
+ 3 0 1 4 3 3
+ 0.9040202750 0.2819459889 0.0000000000 0.0 0.0202901873 0.0000000000 0.0
+ 0.2716888904 -0.3565936829 0.0000000000 0.0 -0.2865844984 0.0000000000 0.0
+ 0.1038208154 -0.7126726101 0.0000000000 1.0 -0.4993035494 0.0000000000 1.0
+ 0.0361219503 -0.1315446458 1.0000000000 0.0 -0.3664719249 1.0000000000 0.0
+ 3 2 2 1 1
+ 1.30000 1.0
+ 3 2 2 1 1
+ 0.32500 1.0
+ 3 2 2 1 1
+ 0.08125 1.0
+ 4 3 3 1 1
+ 0.25000 1.0
+ 2 0 1 1 1 1
+ 0.03180 1.0 1.0
+#
+Si TZVDD3DF3PD-GTH-BLYP
+ 6
+ 3 0 1 4 3 3
+ 1.1607523260 0.3347731757 0.0000000000 0.0 0.0434283150 0.0000000000 0.0
+ 0.4367408478 -0.3093572718 0.0000000000 0.0 -0.2863246710 0.0000000000 0.0
+ 0.1596639467 -0.7662114250 0.0000000000 1.0 -0.5309372647 0.0000000000 1.0
+ 0.0542076476 -0.1654691868 1.0000000000 0.0 -0.3502990755 1.0000000000 0.0
+ 3 2 2 1 1
+ 1.80000 1.0
+ 3 2 2 1 1
+ 0.45000 1.0
+ 3 2 2 1 1
+ 0.11250 1.0
+ 4 3 3 1 1
+ 0.32000 1.0
+ 2 0 1 1 1 1
+ 0.03310 1.0 1.0
+#
+P TZVDD3DF3PD-GTH-BLYP
+ 6
+ 3 0 1 4 3 3
+ 1.4438479448 0.3786128496 0.0000000000 0.0 0.0768556482 0.0000000000 0.0
+ 0.6655205239 -0.2651542911 0.0000000000 0.0 -0.2851732159 0.0000000000 0.0
+ 0.2306279229 -0.8037940077 0.0000000000 1.0 -0.5540528446 0.0000000000 1.0
+ 0.0761045314 -0.2088239606 1.0000000000 0.0 -0.3549348725 1.0000000000 0.0
+ 3 2 2 1 1
+ 2.20000 1.0
+ 3 2 2 1 1
+ 0.55000 1.0
+ 3 2 2 1 1
+ 0.13750 1.0
+ 4 3 3 1 1
+ 0.45000 1.0
+ 2 0 1 1 1 1
+ 0.03480 1.0 1.0
+#
+S TZVDD3DF3PD-GTH-BLYP
+ 6
+ 3 0 1 4 3 3
+ 1.7644177483 0.4114656852 0.0000000000 0.0 0.1207217819 0.0000000000 0.0
+ 0.9717752574 -0.2250656540 0.0000000000 0.0 -0.2949379210 0.0000000000 0.0
+ 0.3174012156 -0.8265244883 0.0000000000 1.0 -0.5702721181 0.0000000000 1.0
+ 0.1021260036 -0.2549919207 1.0000000000 0.0 -0.3673119254 1.0000000000 0.0
+ 3 2 2 1 1
+ 2.60000 1.0
+ 3 2 2 1 1
+ 0.65000 1.0
+ 3 2 2 1 1
+ 0.16250 1.0
+ 4 3 3 1 1
+ 0.55000 1.0
+ 2 0 1 1 1 1
+ 0.04050 1.0 1.0
+#
+Cl TZVDD3DF3PD-GTH-BLYP
+ 6
+ 3 0 1 4 3 3
+ 2.1331287798 0.4248059842 0.0000000000 0.0 0.1653685236 0.0000000000 0.0
+ 1.3235903746 -0.1892927953 0.0000000000 0.0 -0.3177398987 0.0000000000 0.0
+ 0.4137876064 -0.8368579090 0.0000000000 1.0 -0.5798040681 0.0000000000 1.0
+ 0.1308257425 -0.2914138536 1.0000000000 0.0 -0.3759941633 1.0000000000 0.0
+ 3 2 2 1 1
+ 3.00000 1.0
+ 3 2 2 1 1
+ 0.75000 1.0
+ 3 2 2 1 1
+ 0.18750 1.0
+ 4 3 3 1 1
+ 0.70000 1.0
+ 2 0 1 1 1 1
+ 0.04830 1.0 1.0
+#
+Ar TZVDD3DF3PD-GTH-BLYP
+ 6
+ 3 0 1 4 3 3
+ 2.5545614018 0.4141718172 0.0000000000 0.0 0.1900119384 0.0000000000 0.0
+ 1.6618834559 -0.1513194180 0.0000000000 0.0 -0.3348991938 0.0000000000 0.0
+ 0.5128881676 -0.8416116448 0.0000000000 1.0 -0.5845220689 0.0000000000 1.0
+ 0.1605817921 -0.3128170499 1.0000000000 0.0 -0.3771344877 1.0000000000 0.0
+ 3 2 2 1 1
+ 3.40000 1.0
+ 3 2 2 1 1
+ 0.85000 1.0
+ 3 2 2 1 1
+ 0.21250 1.0
+ 4 3 3 1 1
+ 0.85000 1.0
+ 2 0 1 1 1 1
+ 0.06000 1.0 1.0
diff --git a/test/examples/GTH_POTENTIALS b/test/examples/GTH_POTENTIALS
new file mode 100644
index 0000000000000000000000000000000000000000..5a5f417b3c388a42e9922d144cb3568f42b5f8fc
--- /dev/null
+++ b/test/examples/GTH_POTENTIALS
@@ -0,0 +1,3256 @@
+################################################################################
+#
+# Potential data base file for CP2K (Quickstep)
+#
+# History: - Creation (12.12.1999, Matthias Krack)
+# - Electronic configurations added (11.05.2000,MK)
+# - GTH-PP for first-row transition metal added (18.03.2003,MK)
+# - Automatic update (16.12.2003,MK)
+# - Last update (14.03.11,MK)
+#
+################################################################################
+#
+# Pseudopotentials of Goedecker, Teter and Hutter (GTH)
+# -----------------------------------------------------
+#
+# Literature: - S. Goedecker, M. Teter, and J. Hutter,
+# Phys. Rev. B 54, 1703 (1996)
+# - C. Hartwigsen, S. Goedecker, and J. Hutter,
+# Phys. Rev. B 58, 3641 (1998)
+# - M. Krack,
+# Theor. Chem. Acc. 114, 145 (2005)
+#
+# GTH-potential format:
+#
+# Element symbol Name of the potential Alias names
+# n_elec(s) n_elec(p) n_elec(d) ...
+# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
+# nprj
+# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1))
+# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2))
+# . . .
+# . . .
+# . . .
+# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)),
+# i=1,nprj_ppnl(nprj))
+#
+# n_elec : Number of electrons for each angular momentum quantum number
+# (electronic configuration -> s p d ...)
+# r_loc : Radius for the local part defined by the Gaussian function
+# exponent alpha_erf
+# nexp_ppl : Number of the local pseudopotential functions
+# cexp_ppl : Coefficients of the local pseudopotential functions
+# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:))
+# r : Radius of the non-local part for angular momentum quantum number l
+# defined by the Gaussian function exponents alpha_prj_ppnl
+# nprj_ppnl: Number of the non-local projectors for the angular momentum
+# quantum number l
+# hprj_ppnl: Coefficients of the non-local projector functions
+#
+################################################################################
+#
+# BLYP functional
+#
+################################################################################
+#
+H GTH-BLYP-q1
+ 1
+ 0.20000000 2 -4.19596147 0.73049821
+ 0
+#
+He GTH-BLYP-q2
+ 2
+ 0.20000000 2 -9.14737128 1.71197792
+ 0
+#
+Li GTH-BLYP-q3
+ 3
+ 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957
+ 0
+#
+Be GTH-BLYP-q4
+ 4
+ 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474
+ 0
+#
+B GTH-BLYP-q3
+ 2 1
+ 0.42407181 2 -6.10890761 0.98586957
+ 2
+ 0.37086003 1 6.34339578
+ 0.34936716 0
+#
+C GTH-BLYP-q4
+ 2 2
+ 0.33806609 2 -9.13626871 1.42925956
+ 2
+ 0.30232223 1 9.66551228
+ 0.28637912 0
+#
+N GTH-BLYP-q5
+ 2 3
+ 0.28287094 2 -12.73646720 1.95107926
+ 2
+ 0.25523449 1 13.67893172
+ 0.24313253 0
+#
+O GTH-BLYP-q6
+ 2 4
+ 0.24342026 2 -16.99189235 2.56614206
+ 2
+ 0.22083140 1 18.38885102
+ 0.21720070 0
+#
+F GTH-BLYP-q7
+ 2 5
+ 0.21384014 2 -21.90241518 3.27597572
+ 2
+ 0.19459028 1 23.79658295
+ 0.18786326 0
+#
+Ne GTH-BLYP-q8
+ 2 6
+ 0.19000000 2 -28.61959769 4.15549516
+ 2
+ 0.17823784 2 27.95784886 0.83365601
+ -1.07624528
+ 0.15276372 1 0.33116999
+#
+Na GTH-BLYP-q9
+ 3 6
+ 0.23396502 2 -2.68948346 -0.50947770
+ 2
+ 0.14977690 1 32.85715860
+ 0.12319901 1 -13.99900802
+#
+Mg GTH-BLYP-q10
+ 4 6
+ 0.20098403 2 -19.33029317 2.86005812
+ 2
+ 0.14107967 1 40.67473040
+ 0.10456134 1 -10.73617094
+#
+Mg GTH-BLYP-q2
+ 2
+ 0.61697665 1 -3.24611921
+ 2
+ 0.60092845 2 3.64729616 -0.76401307
+ 0.98633664
+ 0.70217751 1 0.94952736
+#
+Al GTH-BLYP-q3
+ 2 1
+ 0.45000000 1 -7.66683204
+ 2
+ 0.49773601 2 6.46303151 -1.58386957
+ 2.04476682
+ 0.56545785 1 1.81826715
+#
+Si GTH-BLYP-q4
+ 2 2
+ 0.44000000 1 -6.25958674
+ 2
+ 0.44465247 2 8.31460936 -2.33277947
+ 3.01160535
+ 0.50279207 1 2.33241791
+#
+P GTH-BLYP-q5
+ 2 3
+ 0.43000000 1 -5.92953335
+ 2
+ 0.40286945 2 10.41483915 -3.13168757
+ 4.04299126
+ 0.45245811 1 2.95358263
+#
+S GTH-BLYP-q6
+ 2 4
+ 0.42000000 1 -5.98880045
+ 2
+ 0.36973266 2 12.55648450 -3.91290459
+ 5.05153810
+ 0.41287571 1 3.58772114
+#
+Cl GTH-BLYP-q7
+ 2 5
+ 0.41000000 1 -6.35705212
+ 2
+ 0.34311864 2 14.68134781 -4.64034312
+ 5.99065720
+ 0.38113517 1 4.22292428
+#
+Ar GTH-BLYP-q8
+ 2 6
+ 0.40000000 1 -7.10000000
+ 2
+ 0.32154985 2 16.80099893 -5.32871056
+ 6.87933576
+ 0.35544413 1 4.87719604
+#
+K GTH-BLYP-q9
+ 3 6
+ 0.40000000 2 -2.88013377 -1.21143500
+ 2
+ 0.30634684 2 17.51002284 -5.61037883
+ 7.24296793
+ 0.32105825 2 6.90321066 -2.19925814
+ 2.60219733
+#
+Ca GTH-BLYP-q10
+ 4 6
+ 0.39000000 2 -4.03561119 -1.61257448
+ 3
+ 0.28936507 2 20.42566030 -7.23674813
+ 9.34260166
+ 0.31177925 2 7.53169389 -2.08537690
+ 2.46745122
+ 0.69141876 1 0.05522276
+#
+Sc GTH-BLYP-q11
+ 4 6 1
+ 0.37687548 2 9.84009747 -1.16586015
+ 3
+ 0.35998897 2 3.30610316 2.54796421
+ -3.28940766
+ 0.22099375 2 -0.43488219 6.46425824
+ -7.64861350
+ 0.23338021 1 -10.13403863
+#
+Ti GTH-BLYP-q12
+ 4 6 2
+ 0.38000000 2 8.71144218 -0.70028677
+ 3
+ 0.33777078 2 2.57526386 3.69297065
+ -4.76760461
+ 0.24253135 2 -4.63054123 8.87087502
+ -10.49616087
+ 0.24331694 1 -9.40665268
+#
+V GTH-BLYP-q13
+ 4 6 3
+ 0.37500000 2 7.09567441 -0.32225919
+ 3
+ 0.32984260 2 1.99203993 4.73916314
+ -6.11823331
+ 0.24621323 2 -5.54974480 8.76420181
+ -10.36994343
+ 0.24115328 1 -9.44436162
+#
+Cr GTH-BLYP-q14
+ 3 6 5
+ 0.37000000 2 5.81498098 -0.67571792
+ 3
+ 0.31671447 2 2.60698311 5.06715750
+ -6.54167220
+ 0.23961307 2 -4.66668172 7.57290229
+ -8.96037883
+ 0.22092939 1 -11.18989241
+#
+Mn GTH-BLYP-q15
+ 4 6 5
+ 0.36500000 2 6.17870291 -0.44450988
+ 3
+ 0.29784355 2 1.69433567 6.39053422
+ -8.25014420
+ 0.24582549 2 -6.53742440 7.84591162
+ -9.28340782
+ 0.22244655 1 -11.66961579
+#
+Fe GTH-BLYP-q16
+ 4 6 6
+ 0.36000000 2 7.01102510 -0.22274667
+ 3
+ 0.27620533 2 0.61149598 7.99235733
+ -10.31808895
+ 0.24713005 2 -8.71055592 8.68416924
+ -10.27524761
+ 0.22353398 1 -12.41150401
+#
+Co GTH-BLYP-q17
+ 4 6 7
+ 0.35500000 2 3.43297847 0.61491331
+ 3
+ 0.27555403 2 0.19362864 9.18128009
+ -11.85298162
+ 0.24312795 2 -8.92204873 9.23263048
+ -10.92419570
+ 0.22362456 1 -11.75878279
+#
+Ni GTH-BLYP-q18
+ 4 6 8
+ 0.35000000 2 4.07602942 0.23312841
+ 3
+ 0.25714683 2 0.09878517 10.14864210
+ -13.10184061
+ 0.24975271 2 -8.34861501 7.26677120
+ -8.59815964
+ 0.21247761 1 -13.67293293
+#
+Cu GTH-BLYP-q11
+ 1 0 10
+ 0.53000000 0
+ 3
+ 0.43078178 3 10.29852604 -6.05837033 1.70054574
+ 10.58726032 -4.39079021
+ 3.48508169
+ 0.55080544 2 2.74458701 -0.86295510
+ 1.02106225
+ 0.26558610 1 -12.66158247
+#
+Zn GTH-BLYP-q12
+ 2 0 10
+ 0.51000000 0
+ 3
+ 0.39855016 3 11.95945993 -8.66522085 2.80807710
+ 15.75408976 -7.25042390
+ 5.75484556
+ 0.54556247 2 2.51050004 -0.44032483
+ 0.52099937
+ 0.25168465 1 -14.32309848
+#
+Ga GTH-BLYP-q13
+ 2 1 10
+ 0.49000000 0
+ 3
+ 0.39467346 3 12.48450375 -7.17987436 1.92607131
+ 12.40193316 -4.97309473
+ 3.94727157
+ 0.58027448 2 1.59145844 0.32153951
+ -0.38045068
+ 0.23867979 1 -16.11979876
+#
+Ge GTH-BLYP-q4
+ 2 2
+ 0.54000000 0
+ 3
+ 0.42737427 3 7.55651469 -0.07090242 -1.72596317
+ -2.71574467 4.45641774
+ -3.53717192
+ 0.57489897 2 0.80056266 0.71307408
+ -0.84372063
+ 0.78547258 1 0.21870790
+#
+As GTH-BLYP-q5
+ 2 3
+ 0.52000000 0
+ 3
+ 0.45698284 3 5.57976394 0.11777254 -0.99243898
+ -1.76624582 2.56246643
+ -2.03389468
+ 0.55494716 2 1.00097684 0.68325082
+ -0.80843328
+ 0.68498074 1 0.34818137
+#
+Se GTH-BLYP-q6
+ 2 4
+ 0.51000000 0
+ 3
+ 0.43367514 3 6.43369922 -0.22063995 -1.17545323
+ -1.62702987 3.03500718
+ -2.40896227
+ 0.47248310 2 2.23970327 0.40191857
+ -0.47555647
+ 0.60911821 1 0.49494679
+#
+Br GTH-BLYP-q7
+ 2 5
+ 0.50000000 0
+ 3
+ 0.43612268 3 6.23128313 0.21889262 -1.12467641
+ -2.11187548 2.90390201
+ -2.30490077
+ 0.45379296 2 2.46574310 0.49636818
+ -0.58731075
+ 0.53315603 1 0.74724056
+#
+Kr GTH-BLYP-q8
+ 2 6
+ 0.50000000 0
+ 3
+ 0.42362066 3 6.37382917 0.49858632 -1.41991709
+ -2.95316749 3.66621015
+ -2.90996409
+ 0.43391338 2 2.63230352 0.64517712
+ -0.76338386
+ 0.51315369 1 0.70954468
+#
+Sr GTH-BLYP-q10
+ 4 6
+ 0.48000000 2 6.75494554 -1.12140847
+ 3
+ 0.27574829 2 20.90591056 -7.66251431
+ 9.89226343
+ 0.27951874 2 11.83709620 -11.14034857
+ 13.18143819
+ 0.53145306 1 0.32212393
+#
+Y GTH-BLYP-q11
+ 4 6 1
+ 0.47500000 2 12.12173196 -2.23590662
+ 3
+ 0.24768420 2 22.15257967 -7.66355161
+ 9.89360259
+ 0.29467778 2 5.85308697 -5.77308732
+ 6.83080904
+ 0.45213814 2 1.12663777 -1.27929123
+ 1.45057990
+#
+Zr GTH-BLYP-q12
+ 4 6 2
+ 0.47000000 2 7.68287419 -1.83482397
+ 3
+ 0.26098833 2 22.58608773 -8.39346102
+ 10.83591158
+ 0.28950143 2 8.50003567 -5.29014738
+ 6.25938680
+ 0.57680903 2 0.04082300 0.26426022
+ -0.29964293
+#
+Ru GTH-BLYP-q16
+ 3 6 7
+ 0.43000000 2 26.85974124 -5.05749455
+ 3
+ 0.33894617 2 -0.50446833 3.70095133
+ -4.77790762
+ 0.42823486 2 0.15024145 -1.32523126
+ 1.56803477
+ 0.43752832 2 1.52972881 -2.96335285
+ 3.36012630
+#
+Rh GTH-BLYP-q17
+ 3 6 8
+ 0.42000000 2 27.21859006 -5.26666561
+ 3
+ 0.33775970 2 -0.37805742 3.85156484
+ -4.97234883
+ 0.40476998 2 -0.26519119 -0.79135076
+ 0.93633885
+ 0.43219447 2 1.68856873 -3.13689837
+ 3.55690842
+#
+Pd GTH-BLYP-q18
+ 2 6 10
+ 0.41000000 2 26.65379780 -4.86862194
+ 3
+ 0.33643267 2 -0.66218232 4.36901475
+ -5.64037379
+ 0.41121734 2 -0.16335747 -0.94666822
+ 1.12011294
+ 0.44038158 2 1.64374463 -3.09751466
+ 3.51225149
+#
+Ag GTH-BLYP-q11
+ 1 0 10
+ 0.57000000 1 0.27329871
+ 3
+ 0.53113691 3 9.45447859 -4.73986410 0.59512748
+ 7.08711317 -1.53661256
+ 1.21964841
+ 0.62572123 2 3.90619533 -1.71774975
+ 2.03246891
+ 0.40832785 2 -2.77610164 -0.36178338
+ 0.41022380
+#
+Te GTH-BLYP-q6
+ 2 4
+ 0.57500000 1 8.54112001
+ 3
+ 0.57657850 3 1.45132840 0.97095302 -0.49085149
+ -2.05186498 1.26737311
+ -1.00594622
+ 0.60434855 2 0.70106128 0.40189978
+ -0.47553423
+ 0.79625711 1 0.38178821
+#
+I GTH-BLYP-q7
+ 2 5
+ 0.56000000 1 13.73638610
+ 3
+ 0.58939001 3 0.21393489 0.88456526 -0.02067022
+ -1.17558896 0.05337028
+ -0.04236135
+ 0.54232717 2 0.28721066 0.46932671
+ -0.55531485
+ 0.77040507 1 0.30709615
+#
+Ba GTH-BLYP-q10
+ 4 6
+ 0.54000000 2 24.53545105 -2.47807384
+ 4
+ 0.48569784 2 0.09387924 1.15171729
+ -1.48686063
+ 0.39622579 2 0.84537359 -1.74106987
+ 2.06006165
+ 0.66014281 1 0.42755776
+ 0.30049122 1 -19.65179380
+#
+Ba GTH-BLYP-q2
+ 2
+ 1.20000000 0
+ 3
+ 1.03638675 3 1.42164527 -0.44534139 -0.07451309
+ 0.45373771 0.19239197
+ -0.15270639
+ 1.25440147 2 0.73041014 -0.29211206
+ 0.34563165
+ 0.87881774 1 -0.85472852
+#
+W GTH-BLYP-q14
+ 4 6 4
+ 0.54000000 2 6.68380890 -0.31709158
+ 3
+ 0.39238521 3 -1.92936041 4.30955402 2.23540296
+ -1.92772713 -5.77178561
+ 4.58121281
+ 0.39242369 2 -5.22265341 6.11414396
+ -7.23435270
+ 0.37281208 2 -6.46250589 7.70934709
+ -8.74157793
+#
+Au GTH-BLYP-q11
+ 1 0 10
+ 0.59000000 1 10.81589381
+ 3
+ 0.52572747 2 6.71867015 -2.66620610
+ 3.44205728
+ 0.60526597 2 4.32132354 -4.09465015
+ 4.84485539
+ 0.43903160 2 -7.45153985 3.06802476
+ -3.47881309
+#
+################################################################################
+#
+# BP functional
+#
+################################################################################
+#
+H GTH-BP-q1
+ 1
+ 0.20000000 2 -4.18576872 0.72693955
+ 0
+#
+He GTH-BP-q2
+ 2
+ 0.20000000 2 -9.13007508 1.70547521
+ 0
+#
+Li GTH-BP-q3
+ 3
+ 0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183
+ 0
+#
+Be GTH-BP-q4
+ 4
+ 0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913
+ 0
+#
+B GTH-BP-q3
+ 2 1
+ 0.41689069 2 -5.92229378 0.92456157
+ 2
+ 0.37107711 1 6.29599634
+ 0.35853552 0
+#
+C GTH-BP-q4
+ 2 2
+ 0.33679692 2 -8.86848685 1.35447596
+ 2
+ 0.30241022 1 9.62271161
+ 0.28961690 0
+#
+N GTH-BP-q5
+ 2 3
+ 0.28309178 2 -12.45088915 1.87519554
+ 2
+ 0.25528977 1 13.63656889
+ 0.24443710 0
+#
+O GTH-BP-q6
+ 2 4
+ 0.24401839 2 -16.70590802 2.49292672
+ 2
+ 0.22086487 1 18.34759371
+ 0.21290362 0
+#
+F GTH-BP-q7
+ 2 5
+ 0.21448854 2 -21.61832219 3.20543202
+ 2
+ 0.19461036 1 23.75712327
+ 0.18640875 0
+#
+Ne GTH-BP-q8
+ 2 6
+ 0.19000000 2 -27.05603079 4.33563519
+ 2
+ 0.17609718 2 28.15075707 0.83365601
+ -1.07624528
+ 0.19349680 1 -0.24066336
+#
+Na GTH-BP-q1
+ 1
+ 0.75473588 1 -2.13985326
+ 2
+ 0.72207334 2 2.08932802 -0.33891173
+ 0.43753317
+ 0.87531990 1 0.49722485
+#
+Na GTH-BP-q9
+ 3 6
+ 0.21033221 2 1.69258850 0.50357981
+ 2
+ 0.13173054 1 40.12933608
+ 0.14067337 1 -12.69190352
+#
+Mg GTH-BP-q10
+ 4 6
+ 0.20344528 2 -19.14863290 2.82311627
+ 2
+ 0.14101308 1 40.61528144
+ 0.10485644 1 -10.81236006
+#
+Al GTH-BP-q3
+ 2 1
+ 0.45000000 1 -7.51792352
+ 2
+ 0.48626591 2 6.97775636 -1.91568248
+ 2.47313545
+ 0.56192765 1 1.85584177
+#
+Si GTH-BP-q4
+ 2 2
+ 0.44000000 1 -6.31784112
+ 2
+ 0.43603553 2 8.90462481 -2.69406309
+ 3.47802049
+ 0.49841919 1 2.41937486
+#
+P GTH-BP-q5
+ 2 3
+ 0.43000000 1 -5.89229627
+ 2
+ 0.39681575 2 10.93288778 -3.45803253
+ 4.46430080
+ 0.44912129 1 3.03004831
+#
+S GTH-BP-q6
+ 2 4
+ 0.42000000 1 -6.03304243
+ 2
+ 0.36545997 2 13.05126503 -4.21706733
+ 5.44421051
+ 0.41024550 1 3.67822896
+#
+Cl GTH-BP-q7
+ 2 5
+ 0.41000000 1 -6.39460178
+ 2
+ 0.34001772 2 15.11347341 -4.90811514
+ 6.33634940
+ 0.37914105 1 4.30633607
+#
+Ar GTH-BP-q8
+ 2 6
+ 0.40000000 1 -7.10000000
+ 2
+ 0.31922565 2 17.15805529 -5.55332249
+ 7.16930851
+ 0.35391145 1 4.94347383
+#
+K GTH-BP-q9
+ 3 6
+ 0.40000000 2 -3.20803677 -1.13958016
+ 2
+ 0.30531669 2 17.82113209 -5.62459155
+ 7.26131647
+ 0.31728644 2 7.27073764 -2.45836276
+ 2.90877405
+#
+Ca GTH-BP-q10
+ 4 6
+ 0.39000000 2 -5.15066460 -1.27635919
+ 3
+ 0.29180561 2 20.37501847 -6.39225402
+ 8.25236446
+ 0.30585091 2 8.08679088 -2.35194765
+ 2.78286199
+ 0.69084590 1 0.05057463
+#
+Sc GTH-BP-q11
+ 4 6 1
+ 0.38500000 2 8.15113811 -0.54578786
+ 3
+ 0.36408582 2 2.63374349 3.01189542
+ -3.88834027
+ 0.24337293 2 -2.59643301 7.97785436
+ -9.43952457
+ 0.25316272 1 -8.16168667
+#
+Ti GTH-BP-q12
+ 4 6 2
+ 0.38000000 2 8.75240544 -0.72051287
+ 3
+ 0.33725619 2 2.57793688 3.67192953
+ -4.74044064
+ 0.24244686 2 -4.63571761 8.84700754
+ -10.46792049
+ 0.24327738 1 -9.40815808
+#
+V GTH-BP-q13
+ 4 6 3
+ 0.37500000 2 7.15179161 -0.34356487
+ 3
+ 0.32978741 2 1.96706044 4.72624160
+ -6.10155167
+ 0.24617385 2 -5.58236403 8.79691014
+ -10.40864444
+ 0.24115908 1 -9.44742960
+#
+Cr GTH-BP-q14
+ 3 6 5
+ 0.37000000 2 5.65864275 -0.68098927
+ 3
+ 0.31450745 2 2.82535174 5.00194988
+ -6.45748952
+ 0.24079099 2 -4.43722064 7.25268232
+ -8.58148945
+ 0.22035720 1 -11.18549799
+#
+Mn GTH-BP-q15
+ 4 6 5
+ 0.36500000 2 6.08697327 -0.45767880
+ 3
+ 0.29664936 2 1.82641604 6.37301365
+ -8.22752524
+ 0.24691092 2 -6.51555304 7.91051030
+ -9.35984202
+ 0.22235797 1 -11.61828411
+#
+Fe GTH-BP-q16
+ 4 6 6
+ 0.36000000 2 6.76627078 -0.22960467
+ 3
+ 0.27801949 2 0.64092335 7.90310889
+ -10.20286971
+ 0.25211093 2 -7.91342590 7.66613465
+ -9.07069285
+ 0.22286543 1 -12.38774903
+#
+Co GTH-BP-q17
+ 4 6 7
+ 0.35500000 2 3.11870813 0.60978675
+ 3
+ 0.27344715 2 0.60869990 9.05959793
+ -11.69589063
+ 0.24486485 2 -8.73194160 9.19441838
+ -10.87898254
+ 0.22321373 1 -11.65940289
+#
+Ni GTH-BP-q18
+ 4 6 8
+ 0.35000000 2 1.98092026 0.67873534
+ 3
+ 0.26151729 2 0.64051423 9.97129765
+ -12.87288991
+ 0.22299669 2 -11.03584887 12.32415881
+ -14.58214136
+ 0.21531615 1 -12.60737765
+#
+Cu GTH-BP-q11
+ 1 0 10
+ 0.53000000 0
+ 3
+ 0.42826021 3 9.92997278 -6.73378071 2.06123370
+ 12.04587038 -5.32208253
+ 4.22427205
+ 0.56179993 2 2.52706517 -0.76026621
+ 0.89955911
+ 0.26481830 1 -12.79028986
+#
+Zn GTH-BP-q12
+ 2 0 10
+ 0.51000000 0
+ 3
+ 0.39853504 3 11.71430184 -8.95271466 3.10389577
+ 16.60639177 -8.01422441
+ 6.36109342
+ 0.54277993 2 2.59454952 -0.56410898
+ 0.66746275
+ 0.25119891 1 -14.42369639
+#
+Ga GTH-BP-q13
+ 2 1 10
+ 0.49000000 0
+ 3
+ 0.39614555 3 12.22933993 -7.15254431 2.02087227
+ 12.52084398 -5.21786976
+ 4.14155572
+ 0.57682875 2 1.65710194 0.27257669
+ -0.32251709
+ 0.23837295 1 -16.19719645
+#
+Ge GTH-BP-q4
+ 2 2
+ 0.54000000 0
+ 3
+ 0.42652691 3 7.46008807 -0.10148543 -1.79977798
+ -2.79632198 4.64700676
+ -3.68844727
+ 0.57081829 2 0.83232240 0.67204801
+ -0.79517793
+ 0.80229340 1 0.20140599
+#
+As GTH-BP-q5
+ 2 3
+ 0.52000000 0
+ 3
+ 0.45615688 3 5.51837021 0.17312741 -1.14220882
+ -2.08130930 2.94917048
+ -2.34083150
+ 0.55642685 2 0.96871581 0.69251828
+ -0.81939868
+ 0.70085191 1 0.31310326
+#
+Se GTH-BP-q6
+ 2 4
+ 0.51000000 0
+ 3
+ 0.43378134 3 6.42760223 -0.11666018 -1.25092543
+ -1.88402272 3.22987558
+ -2.56363426
+ 0.47287696 2 2.19350862 0.46354749
+ -0.54847679
+ 0.61779280 1 0.45787624
+#
+Br GTH-BP-q7
+ 2 5
+ 0.50000000 0
+ 3
+ 0.43844329 3 6.02809057 0.36950836 -1.26583607
+ -2.53591576 3.26837467
+ -2.59419197
+ 0.45265302 2 2.45444938 0.55326441
+ -0.65463128
+ 0.57270080 1 0.53453193
+#
+Kr GTH-BP-q8
+ 2 6
+ 0.50000000 0
+ 3
+ 0.42201160 3 6.43640090 0.55484448 -1.49019203
+ -3.14009866 3.84765927
+ -3.05398486
+ 0.43381353 2 2.58759250 0.72129118
+ -0.85344324
+ 0.54760510 1 0.52878835
+#
+Zr GTH-BP-q12
+ 4 6 2
+ 0.47000000 2 7.71710396 -1.87349588
+ 3
+ 0.26012850 2 23.33316266 -8.48756302
+ 10.95739674
+ 0.28909449 2 8.57471103 -5.33803887
+ 6.31605277
+ 0.57923104 2 0.03180631 0.27415481
+ -0.31086233
+#
+Ru GTH-BP-q16
+ 3 6 7
+ 0.43000000 2 14.95348689 -0.02426473
+ 3
+ 0.35723814 2 -1.36117090 5.92761103
+ -7.65251293
+ 0.36153743 2 -4.67111662 4.55280704
+ -5.38695393
+ 0.47093469 2 0.51873585 -2.29176040
+ 2.59861204
+#
+Te GTH-BP-q6
+ 2 4
+ 0.57500000 1 8.45045608
+ 3
+ 0.57841719 3 1.43632249 1.01620377 -0.52198665
+ -2.16092478 1.34776374
+ -1.06975431
+ 0.60416533 2 0.67900355 0.42745229
+ -0.50576837
+ 0.80633893 1 0.35636810
+#
+Cs GTH-BP-q1
+ 1
+ 1.20000000 0
+ 3
+ 1.15311277 3 0.93256439 0.00814108 -0.14921814
+ -0.25321342 0.38527959
+ -0.30580619
+ 1.29745832 2 0.63229903 -0.43114835
+ 0.51014161
+ 1.01147944 1 -0.69777439
+#
+Cs GTH-BP-q9
+ 3 6
+ 0.54000000 2 33.18925821 -2.80669630
+ 4
+ 0.44888547 2 -3.15382781 3.31288554
+ -4.27691685
+ 0.36087547 2 -5.24766705 3.25354824
+ -3.84965020
+ 0.76171895 1 0.18517971
+ 0.33862935 1 -16.82118432
+#
+################################################################################
+#
+# HCTH120 functional
+#
+################################################################################
+#
+H GTH-HCTH120-q1
+ 1
+ 0.20000000 2 -4.17956174 0.72571934
+ 0
+#
+C GTH-HCTH120-q4
+ 2 2
+ 0.33476327 2 -8.73799634 1.35592059
+ 2
+ 0.30224259 1 9.60562026
+ 0.29150776 0
+#
+N GTH-HCTH120-q5
+ 2 3
+ 0.28289705 2 -12.19488993 1.83989918
+ 2
+ 0.25526540 1 13.60420273
+ 0.24618482 0
+#
+O GTH-HCTH120-q6
+ 2 4
+ 0.24476117 2 -16.35853832 2.42680904
+ 2
+ 0.22092765 1 18.29885210
+ 0.21259318 0
+#
+F GTH-HCTH120-q7
+ 2 5
+ 0.21555878 2 -21.21402136 3.11524496
+ 2
+ 0.19472662 1 23.68789289
+ 0.18667491 0
+#
+P GTH-HCTH120-q5
+ 2 3
+ 0.43000000 1 -5.55967117
+ 2
+ 0.39982658 2 10.60103244 -3.26897992
+ 4.22023493
+ 0.45131904 1 2.95015425
+#
+Ar GTH-HCTH120-q8
+ 2 6
+ 0.40000000 1 -7.01660399
+ 2
+ 0.31726372 2 17.43470209 -5.68655497
+ 7.34131090
+ 0.35199759 1 4.99753699
+#
+################################################################################
+#
+# HCTH407 functional
+#
+################################################################################
+#
+H GTH-HCTH407-q1
+ 1
+ 0.20000000 2 -4.17855435 0.72595112
+ 0
+#
+C GTH-HCTH407-q4
+ 2 2
+ 0.33895449 2 -8.64070432 1.35762517
+ 2
+ 0.30236220 1 9.59681173
+ 0.29159277 0
+#
+N GTH-HCTH407-q5
+ 2 3
+ 0.28580927 2 -12.16723704 1.85814414
+ 2
+ 0.25533910 1 13.60665370
+ 0.24645801 0
+#
+O GTH-HCTH407-q6
+ 2 4
+ 0.24634413 2 -16.39807931 2.45634724
+ 2
+ 0.22101140 1 18.29754812
+ 0.21441275 0
+#
+################################################################################
+#
+# PADE functional
+#
+################################################################################
+#
+H GTH-PADE-q1 GTH-LDA-q1
+ 1
+ 0.20000000 2 -4.18023680 0.72507482
+ 0
+#
+He GTH-PADE-q2 GTH-LDA-q2
+ 2
+ 0.20000000 2 -9.11202340 1.69836797
+ 0
+#
+Li GTH-PADE-q1 GTH-LDA-q1
+ 1
+ 0.78755305 2 -1.89261247 0.28605968
+ 2
+ 0.66637518 1 1.85881111
+ 1.07930561 1 -0.00589504
+#
+Li GTH-PADE-q3 GTH-LDA-q3
+ 3
+ 0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998
+ 0
+#
+Be GTH-PADE-q2 GTH-LDA-q2
+ 2
+ 0.73900865 2 -2.59295078 0.35483893
+ 2
+ 0.52879656 1 3.06166591
+ 0.65815348 1 0.09246196
+#
+Be GTH-PADE-q4 GTH-LDA-q4
+ 4
+ 0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943
+ 0
+#
+B GTH-PADE-q3 GTH-LDA-q3
+ 2 1
+ 0.43392956 2 -5.57864173 0.80425145
+ 2
+ 0.37384326 1 6.23392822
+ 0.36039317 0
+#
+C GTH-PADE-q4 GTH-LDA-q4
+ 2 2
+ 0.34883045 2 -8.51377110 1.22843203
+ 2
+ 0.30455321 1 9.52284179
+ 0.23267730 0
+#
+N GTH-PADE-q5 GTH-LDA-q5
+ 2 3
+ 0.28917923 2 -12.23481988 1.76640728
+ 2
+ 0.25660487 1 13.55224272
+ 0.27013369 0
+#
+O GTH-PADE-q6 GTH-LDA-q6
+ 2 4
+ 0.24762086 2 -16.58031797 2.39570092
+ 2
+ 0.22178614 1 18.26691718
+ 0.25682890 0
+#
+F GTH-PADE-q7 GTH-LDA-q7
+ 2 5
+ 0.21852465 2 -21.30736112 3.07286942
+ 2
+ 0.19556721 1 23.58494211
+ 0.17426832 0
+#
+Ne GTH-PADE-q8 GTH-LDA-q8
+ 2 6
+ 0.19000000 2 -27.69285182 4.00590585
+ 2
+ 0.17948804 2 28.50609828 0.41682800
+ -1.07624528
+ 0.21491271 1 -0.00008991
+#
+Na GTH-PADE-q1 GTH-LDA-q1
+ 1
+ 0.88550938 1 -1.23886713
+ 2
+ 0.66110390 2 1.84727135 -0.22540903
+ 0.58200362
+ 0.85711928 1 0.47113258
+#
+Na GTH-PADE-q9 GTH-LDA-q9
+ 3 6
+ 0.24631780 2 -7.54559253 1.12599671
+ 2
+ 0.14125125 1 36.55698653
+ 0.13966840 1 -10.39208332
+#
+Mg GTH-PADE-q10 GTH-LDA-q10
+ 4 6
+ 0.21094954 2 -19.41900751 2.87133099
+ 2
+ 0.14154696 1 40.31662629
+ 0.10546902 1 -10.89111329
+#
+Mg GTH-PADE-q2 GTH-LDA-q2
+ 2
+ 0.65181169 1 -2.86429746
+ 2
+ 0.55647814 2 2.97095712 -0.51508390
+ 1.32994091
+ 0.67756881 1 1.04988101
+#
+Al GTH-PADE-q3 GTH-LDA-q3
+ 2 1
+ 0.45000000 1 -8.49135116
+ 2
+ 0.46010427 2 5.08833953 -1.03784325
+ 2.67969975
+ 0.53674439 1 2.19343827
+#
+Si GTH-PADE-q4 GTH-LDA-q4
+ 2 2
+ 0.44000000 1 -7.33610297
+ 2
+ 0.42273813 2 5.90692831 -1.26189397
+ 3.25819622
+ 0.48427842 1 2.72701346
+#
+P GTH-PADE-q5 GTH-LDA-q5
+ 2 3
+ 0.43000000 1 -6.65421981
+ 2
+ 0.38980284 2 6.84213556 -1.49369090
+ 3.85669332
+ 0.44079585 1 3.28260592
+#
+S GTH-PADE-q6 GTH-LDA-q6
+ 2 4
+ 0.42000000 1 -6.55449184
+ 2
+ 0.36175665 2 7.90530250 -1.73188130
+ 4.47169830
+ 0.40528502 1 3.86657900
+#
+Cl GTH-PADE-q7 GTH-LDA-q7
+ 2 5
+ 0.41000000 1 -6.86475431
+ 2
+ 0.33820832 2 9.06223968 -1.96193036
+ 5.06568240
+ 0.37613709 1 4.46587640
+#
+Ar GTH-PADE-q8 GTH-LDA-q8
+ 2 6
+ 0.40000000 1 -7.10000000
+ 2
+ 0.31738081 2 10.24948699 -2.16984522
+ 5.60251627
+ 0.35161921 1 4.97880101
+#
+K GTH-PADE-q1 GTH-LDA-q1
+ 1
+ 0.95000000 0
+ 3
+ 0.95536395 3 0.91461200 -0.11136800 -0.07324712
+ 0.28755094 0.18912326
+ -0.30022386
+ 1.08641063 2 0.31546177 -0.02881726
+ 0.06819410
+ 0.72060608 1 -1.52951361
+#
+K GTH-PADE-q9 GTH-LDA-q9
+ 3 6
+ 0.40000000 2 -4.98934751 -0.75604821
+ 2
+ 0.29482550 2 11.23870466 -2.73733893
+ 7.06777871
+ 0.32235865 2 5.25670239 -0.39677748
+ 0.93894690
+#
+Ca GTH-PADE-q10 GTH-LDA-q10
+ 4 6
+ 0.39000000 2 -4.92814602 -1.23285409
+ 3
+ 0.28190948 2 12.35233956 -2.96571964
+ 7.65745518
+ 0.31034528 2 5.72242348 -0.39028860
+ 0.92359141
+ 0.90433011 1 0.01680633
+#
+Ca GTH-PADE-q2 GTH-LDA-q2
+ 2
+ 0.80000000 0
+ 3
+ 0.66973721 3 1.64501442 -0.59004546 0.07221571
+ 1.52349082 -0.18646017
+ 0.29599634
+ 0.94647402 2 0.58547893 -0.05338365
+ 0.12632878
+ 0.52654998 1 -3.03232095
+#
+Sc GTH-PADE-q11 GTH-LDA-q11
+ 4 6 1
+ 0.38500000 2 7.42503638 -0.48985155
+ 3
+ 0.35970653 2 6.11958455 0.99282105
+ -2.56345293
+ 0.24323416 2 6.37661838 2.54239924
+ -6.01641469
+ 0.25294463 1 -8.02089177
+#
+Sc GTH-PADE-q3 GTH-LDA-q3
+ 2 0 1
+ 0.75000000 0
+ 3
+ 0.59707941 3 1.83576833 -0.67169514 0.34607449
+ 1.73430939 -0.89356049
+ 1.41848330
+ 0.84799438 2 0.78412669 -0.10426371
+ 0.24673297
+ 0.45465318 1 -3.85924078
+#
+Ti GTH-PADE-q12 GTH-LDA-q12
+ 4 6 2
+ 0.38000000 2 7.54878947 -0.58837666
+ 3
+ 0.33423466 2 6.92573970 1.21689330
+ -3.14200499
+ 0.24241582 2 5.07908650 2.65559321
+ -6.28428053
+ 0.24294750 1 -9.12589591
+#
+Ti GTH-PADE-q4 GTH-LDA-q4
+ 2 0 2
+ 0.72000000 0
+ 3
+ 0.52841076 3 1.86661330 -0.55779994 0.89250253
+ 1.44023325 -2.30443161
+ 3.65817177
+ 0.79114554 2 0.96791577 -0.11016023
+ 0.26068669
+ 0.40871178 1 -4.82645635
+#
+V GTH-PADE-q13 GTH-LDA-q13
+ 4 6 3
+ 0.37500000 2 4.94129058 -0.09644336
+ 3
+ 0.32665112 2 7.65939048 1.50745391
+ -3.89222925
+ 0.24640748 2 4.25623049 2.51062024
+ -5.94121187
+ 0.24079150 1 -8.82851757
+#
+V GTH-PADE-q5 GTH-LDA-q5
+ 2 0 3
+ 0.69000000 0
+ 3
+ 0.51470421 3 2.20866978 -0.73461318 0.75055919
+ 1.89676307 -1.93793550
+ 3.07637723
+ 0.74350381 2 1.11575121 -0.12113126
+ 0.28664887
+ 0.37488959 1 -5.84163317
+#
+Cr GTH-PADE-q14 GTH-LDA-q14
+ 3 6 5
+ 0.37000000 2 5.11336166 -0.64681932
+ 3
+ 0.30601140 2 8.61783515 1.60252229
+ -4.13769475
+ 0.24108964 2 3.16158758 2.12679104
+ -5.03290619
+ 0.21957702 1 -11.15786828
+#
+Cr GTH-PADE-q6 GTH-LDA-q6
+ 1 0 5
+ 0.66000000 0
+ 3
+ 0.49857767 3 2.40075556 -0.80261251 0.72025801
+ 2.07233658 -1.85969818
+ 2.95217934
+ 0.71976824 2 1.14555658 -0.11757619
+ 0.27823604
+ 0.35434060 1 -6.61587832
+#
+Mn GTH-PADE-q15 GTH-LDA-q15
+ 4 6 5
+ 0.36500000 2 6.74868332 -0.57656900
+ 3
+ 0.28075266 2 9.37953150 2.15929667
+ -5.57528002
+ 0.25453567 2 0.37117568 1.78710271
+ -4.22905690
+ 0.22142210 1 -12.11538453
+#
+Mn GTH-PADE-q7 GTH-LDA-q7
+ 2 0 5
+ 0.64000000 0
+ 3
+ 0.48124608 3 2.79903057 -0.96286281 0.62594958
+ 2.48610107 -1.61619487
+ 2.56562982
+ 0.66930432 2 1.36877564 -0.13385695
+ 0.31676337
+ 0.32776314 1 -7.99541784
+#
+Fe GTH-PADE-q16 GTH-LDA-q16
+ 4 6 6
+ 0.36000000 2 5.39250667 -0.03006638
+ 3
+ 0.26926810 2 10.19372276 2.64717717
+ -6.83498206
+ 0.24768563 2 0.14561261 2.21217195
+ -5.23495429
+ 0.22302105 1 -12.02694100
+#
+Fe GTH-PADE-q8 GTH-LDA-q8
+ 2 0 6
+ 0.61000000 0
+ 3
+ 0.45448200 3 3.01664046 -1.00040646 0.79478164
+ 2.58303836 -2.05211737
+ 3.25763534
+ 0.63890282 2 1.49964199 -0.13812935
+ 0.32687369
+ 0.30873177 1 -9.14535371
+#
+Co GTH-PADE-q17 GTH-LDA-q17
+ 4 6 7
+ 0.35500000 2 3.41839094 0.48207820
+ 3
+ 0.25914047 2 11.19522589 3.03867482
+ -7.84582466
+ 0.25142451 2 -0.55146375 1.96043558
+ -4.63923731
+ 0.22166454 1 -12.07535366
+#
+Co GTH-PADE-q9 GTH-LDA-q9
+ 2 0 7
+ 0.58000000 0
+ 3
+ 0.44045735 3 3.33497825 -1.11276628 0.75413362
+ 2.87315017 -1.94716465
+ 3.09102805
+ 0.61004847 2 1.63400481 -0.15047260
+ 0.35608316
+ 0.29166058 1 -10.35880017
+#
+Ni GTH-PADE-q10 GTH-LDA-q10
+ 2 0 8
+ 0.56000000 0
+ 3
+ 0.42539870 3 3.61965071 -1.19635099 0.74622158
+ 3.08896496 -1.92673583
+ 3.05859831
+ 0.58408076 2 1.74222007 -0.16325873
+ 0.38634067
+ 0.27811348 1 -11.60842823
+#
+Ni GTH-PADE-q18 GTH-LDA-q18
+ 4 6 8
+ 0.35000000 2 3.61031072 0.44963832
+ 3
+ 0.24510489 2 12.16113071 3.51625420
+ -9.07892931
+ 0.23474136 2 -0.82062357 2.54774737
+ -6.02907069
+ 0.21494950 1 -13.39506212
+#
+Cu GTH-PADE-q1 GTH-LDA-q1
+ 1
+ 0.58000000 0
+ 3
+ 0.84328288 3 0.97578662 0.31838619 -0.03250652
+ -0.82206962 0.08393147
+ -0.13323707
+ 1.08954266 2 0.02457986 0.10522210
+ -0.24900093
+ 1.29160225 1 -0.06529209
+#
+Cu GTH-PADE-q11 GTH-LDA-q11
+ 1 0 10
+ 0.53000000 0
+ 3
+ 0.42373431 3 3.88805001 -1.26901549 0.55872509
+ 3.27658391 -1.44262198
+ 2.29009139
+ 0.57217697 2 1.75127242 -0.15844220
+ 0.37494269
+ 0.26614275 1 -12.67695749
+#
+Zn GTH-PADE-q12 GTH-LDA-q12
+ 2 0 10
+ 0.51000000 0
+ 3
+ 0.40086620 3 4.27870973 -1.40486350 0.69522313
+ 3.62734196 -1.79505840
+ 2.84956686
+ 0.53961806 2 2.02388400 -0.18244417
+ 0.43174171
+ 0.25215059 1 -14.33836841
+#
+Zn GTH-PADE-q2 GTH-LDA-q2
+ 2
+ 0.57000000 0
+ 3
+ 0.64071219 3 2.08855724 0.08453570 -0.22965773
+ -0.21827024 0.59297371
+ -0.94131659
+ 0.96760483 2 0.16354600 0.09596150
+ -0.22708635
+ 1.33035200 1 0.01048578
+#
+Zn GTH-PADE-q20 GTH-LDA-q20
+ 4 6 10
+ 0.34000000 2 -0.62164886 1.27422289
+ 3
+ 0.23892824 2 0.30844368 12.35877752
+ -15.95511318
+ 0.23960139 2 -9.43744220 8.39596370
+ -9.93423822
+ 0.20656246 1 -14.03217427
+#
+Ga GTH-PADE-q13 GTH-LDA-q13
+ 2 1 10
+ 0.49000000 0
+ 3
+ 0.39530156 3 12.45703651 -7.08541671 1.84712738
+ 12.15158654 -4.76926238
+ 3.78548466
+ 0.58085441 2 1.57898606 0.32869270
+ -0.38891444
+ 0.23908100 1 -16.13575103
+#
+Ga GTH-PADE-q3 GTH-LDA-q3
+ 2 1
+ 0.56000000 0
+ 3
+ 0.61079074 3 2.36932516 0.09644314 -0.13462450
+ -0.24901512 0.34759896
+ -0.55179624
+ 0.70459583 2 0.74630529 0.21683799
+ -0.51313234
+ 0.98257967 1 0.07543656
+#
+Ge GTH-PADE-q4 GTH-LDA-q4
+ 2 2
+ 0.54000000 0
+ 3
+ 0.49374254 3 3.82689099 -0.42611775 -0.32795553
+ 1.10023129 0.84677753
+ -1.34421765
+ 0.60106438 2 1.36251781 0.26511216
+ -0.62736987
+ 0.78836851 1 0.19120485
+#
+As GTH-PADE-q5 GTH-LDA-q5
+ 2 3
+ 0.52000000 0
+ 3
+ 0.45640025 3 4.56076106 -0.65545935 -0.33517391
+ 1.69238876 0.86541531
+ -1.37380421
+ 0.55056168 2 1.81224664 0.27329186
+ -0.64672658
+ 0.68528272 1 0.31237276
+#
+Se GTH-PADE-q6 GTH-LDA-q6
+ 2 4
+ 0.51000000 0
+ 3
+ 0.43253108 3 5.14513084 -0.79473967 -0.33405137
+ 2.05200900 0.86251693
+ -1.36920317
+ 0.47247252 2 2.85880607 0.24960384
+ -0.59067050
+ 0.61342013 1 0.43482888
+#
+Br GTH-PADE-q7 GTH-LDA-q7
+ 2 5
+ 0.50000000 0
+ 3
+ 0.42820734 3 5.39883713 -0.70499608 -0.32301656
+ 1.82029205 0.83402517
+ -1.32397392
+ 0.45532308 2 3.10882269 0.26715405
+ -0.63220188
+ 0.55784727 1 0.55590294
+#
+Kr GTH-PADE-q8 GTH-LDA-q8
+ 2 6
+ 0.50000000 0
+ 3
+ 0.41075893 3 5.91119429 -0.76196004 -0.35573234
+ 1.96737236 0.91849694
+ -1.45806869
+ 0.43025641 2 3.52435692 0.29208431
+ -0.69119763
+ 0.51712005 1 0.62922850
+#
+Rb GTH-PADE-q1 GTH-LDA-q1
+ 1
+ 1.09620685 2 0.84733274 -0.74812032
+ 3
+ 0.95569909 3 0.88746022 -0.34976454 -0.00164684
+ 0.90308815 0.00425212
+ -0.00675003
+ 1.15668058 2 0.46173448 -0.14203355
+ 0.33611273
+ 0.66432256 1 -1.36293829
+#
+Rb GTH-PADE-q9 GTH-LDA-q9
+ 3 6
+ 0.49000000 2 4.50415106 -0.74101810
+ 3
+ 0.28230077 2 9.53632920 -3.67415744
+ 9.48663373
+ 0.30188614 2 2.20959243 -2.31371511
+ 5.47524928
+ 0.51489528 1 0.44937574
+#
+Sr GTH-PADE-q10 GTH-LDA-q10
+ 4 6
+ 0.48000000 2 5.57145509 -1.07996304
+ 3
+ 0.27544056 2 9.99513531 -3.61608019
+ 9.33667892
+ 0.30224313 2 3.16912572 -1.71111259
+ 4.04923144
+ 0.50204544 1 0.43872821
+#
+Sr GTH-PADE-q2 GTH-LDA-q2
+ 2
+ 1.01000000 2 0.68474888 -0.06212465
+ 3
+ 0.83756431 3 1.20039504 -0.35889978 -0.07706135
+ 0.92667525 0.19897155
+ -0.31585755
+ 1.17417825 2 0.43998339 -0.00771915
+ 0.01826685
+ 0.74317548 1 -1.38699026
+#
+Y GTH-PADE-q11 GTH-LDA-q11
+ 4 6 1
+ 0.47500000 2 6.89262113 -1.44841137
+ 3
+ 0.25929613 2 11.06849407 -4.05874563
+ 10.47963616
+ 0.28851147 2 3.01907548 -1.80967899
+ 4.28248210
+ 0.50364209 2 0.33991901 -0.00795600
+ 0.01804251
+#
+Y GTH-PADE-q3 GTH-LDA-q3
+ 2 0 1
+ 0.90000000 1 -0.34389132
+ 3
+ 0.78245699 3 1.52065466 -0.57489340 -0.04611453
+ 1.48436836 0.11906721
+ -0.18901334
+ 0.94986375 2 0.78095000 -0.15582064
+ 0.36873894
+ 0.65385060 2 -1.25692979 0.03323415
+ -0.07536797
+#
+Zr GTH-PADE-q12 GTH-LDA-q12
+ 4 6 2
+ 0.47000000 2 6.34261837 -1.73217100
+ 3
+ 0.26250960 2 11.10177456 -3.71411720
+ 9.58980939
+ 0.28881376 2 3.44681955 -1.78708731
+ 4.22902044
+ 0.58825239 2 0.33463695 0.08621617
+ -0.19551990
+#
+Zr GTH-PADE-q4 GTH-LDA-q4
+ 2 0 2
+ 0.75000000 1 -0.78261098
+ 3
+ 0.64999821 3 1.73987747 -0.92494916 0.29407499
+ 2.38820846 -0.75929835
+ 1.20534876
+ 0.87440769 2 1.01829381 -0.22321509
+ 0.52822332
+ 0.63066761 2 -1.17391057 -0.09356197
+ 0.21217861
+#
+Nb GTH-PADE-q13 GTH-LDA-q13
+ 3 6 4
+ 0.46000000 2 13.50539360 0.75243372
+ 3
+ 0.39370802 2 3.22202457 1.78131738
+ -4.59934171
+ 0.40362557 2 -0.82203677 0.94968536
+ -2.24736575
+ 0.51364405 2 -1.48984771 -0.36326930
+ 0.82381733
+#
+Nb GTH-PADE-q5 GTH-LDA-q5
+ 1 0 4
+ 0.72400000 1 4.02105754
+ 3
+ 0.69970828 2 1.53265135 -0.55316427
+ 1.42826399
+ 0.84667164 2 0.60967518 -0.25218878
+ 0.59678759
+ 0.51607226 2 -2.69682993 0.74741000
+ -1.69496657
+#
+Mo GTH-PADE-q14 GTH-LDA-q14
+ 3 6 5
+ 0.43000000 2 16.23745228 1.49653613
+ 3
+ 0.37625527 2 3.36242551 2.04852792
+ -5.28927635
+ 0.36173435 2 -0.37957075 1.71892268
+ -4.06771350
+ 0.52582812 2 -1.54321130 -0.47376044
+ 1.07438769
+#
+Mo GTH-PADE-q6 GTH-LDA-q6
+ 1 0 5
+ 0.69900000 1 7.99586821
+ 3
+ 0.67812595 2 1.28960728 -0.38656751
+ 0.99811301
+ 0.80077140 2 0.30141226 -0.31338933
+ 0.74161451
+ 0.45338393 2 -2.80970771 3.00775463
+ -6.82094635
+#
+Tc GTH-PADE-q15 GTH-LDA-q15
+ 3 6 6
+ 0.43000001 2 14.91001129 1.04638147
+ 3
+ 0.36972111 2 3.91740844 2.04044213
+ -5.26839892
+ 0.35777235 2 -0.27000007 1.57949660
+ -3.73777116
+ 0.51048733 2 -1.58670910 -0.49930056
+ 1.13230724
+#
+Tc GTH-PADE-q7 GTH-LDA-q7
+ 1 0 6
+ 0.67300000 1 13.31538067
+ 3
+ 0.67761188 2 0.81921767 -0.13495786
+ 0.34845968
+ 0.78427538 2 0.02867266 -0.27820911
+ 0.65836292
+ 0.51988975 2 -5.98422427 -0.31829379
+ 0.72182246
+#
+Ru GTH-PADE-q16 GTH-LDA-q16
+ 3 6 7
+ 0.43000000 2 13.58257130 0.59622675
+ 3
+ 0.36408374 2 4.48063220 2.04055059
+ -5.26867898
+ 0.36405317 2 -0.32037214 1.29296495
+ -3.05971353
+ 0.49585036 2 -1.59787017 -0.51393501
+ 1.16549505
+#
+Ru GTH-PADE-q8 GTH-LDA-q8
+ 1 0 7
+ 0.64721429 1 8.68772333
+ 3
+ 0.62565612 2 1.63786602 -0.51484914
+ 1.32933477
+ 0.74642487 2 0.63901157 -0.27483407
+ 0.65037612
+ 0.44035802 2 -4.88336495 1.35098513
+ -3.06374629
+#
+Rh GTH-PADE-q17 GTH-LDA-q17
+ 3 6 8
+ 0.42000000 2 15.22501231 0.41591145
+ 3
+ 0.35005185 2 4.71529244 2.24847003
+ -5.80552464
+ 0.35025339 2 -0.50469386 1.42536937
+ -3.37303956
+ 0.49694980 2 -1.68559431 -0.61192127
+ 1.38770701
+#
+Rh GTH-PADE-q9 GTH-LDA-q9
+ 1 0 8
+ 0.62142857 1 5.39796233
+ 3
+ 0.59807881 2 2.24211131 -0.83330981
+ 2.15159669
+ 0.70958567 2 1.15527830 -0.29785195
+ 0.70484635
+ 0.36920687 2 -1.05305819 4.81701344
+ -10.92395969
+#
+Pd GTH-PADE-q10 GTH-LDA-q10
+ 0 0 10
+ 0.59600000 1 5.20966476
+ 3
+ 0.58220422 2 2.41107608 -0.89811395
+ 2.31892024
+ 0.68878713 2 1.22725330 -0.32032214
+ 0.75802053
+ 0.44283523 2 -4.37713124 -0.18223540
+ 0.41327105
+#
+Pd GTH-PADE-q18 GTH-LDA-q18
+ 2 6 10
+ 0.41000000 2 15.72025922 0.14076508
+ 3
+ 0.34215063 2 5.17768606 2.26678707
+ -5.85281906
+ 0.34311064 2 -0.37256076 1.37706395
+ -3.25872809
+ 0.49491624 2 -1.60827298 -0.63789470
+ 1.44660922
+#
+Ag GTH-PADE-q1 GTH-LDA-q1
+ 1
+ 0.65000000 1 -2.37606096
+ 3
+ 1.01270456 3 0.89793134 0.28982424 0.00726736
+ -0.74832297 -0.01876424
+ 0.02978730
+ 1.23584202 2 0.13008068 0.11726324
+ -0.27749548
+ 1.01615913 1 -0.03884235
+#
+Ag GTH-PADE-q11 GTH-LDA-q11
+ 1 0 10
+ 0.57000000 1 1.01705324
+ 3
+ 0.49890039 3 2.99028401 -1.51526425 0.53817162
+ 3.91239548 -1.38955314
+ 2.20584723
+ 0.63000853 2 1.81396786 -0.55123072
+ 1.30444997
+ 0.38765955 2 -3.42007573 0.44975502
+ -1.01994852
+#
+Cd GTH-PADE-q12 GTH-LDA-q12
+ 2 0 10
+ 0.55000000 1 2.38271306
+ 3
+ 0.49150479 3 3.20793247 -1.60378823 0.38651363
+ 4.14096341 -0.99797390
+ 1.58423446
+ 0.59856481 2 1.94014994 -0.64058146
+ 1.51589242
+ 0.37787436 2 -4.19007193 0.33960669
+ -0.77015558
+#
+Cd GTH-PADE-q2 GTH-LDA-q2
+ 2
+ 0.62500000 1 -1.79683799
+ 3
+ 0.82846467 3 1.48529241 0.16450606 -0.09953846
+ -0.42475283 0.25700719
+ -0.40798627
+ 0.97287254 2 0.46920843 0.18936149
+ -0.44811107
+ 1.24094900 1 0.06541164
+#
+In GTH-PADE-q13 GTH-LDA-q13
+ 2 1 10
+ 0.53000000 1 2.39540385
+ 3
+ 0.47408054 3 3.55441064 -1.84126870 0.38183068
+ 4.75413535 -0.98588258
+ 1.56504008
+ 0.55981945 2 2.22366425 -0.86006177
+ 2.03527762
+ 0.36048751 2 -4.56641372 0.34120718
+ -0.77378515
+#
+In GTH-PADE-q3 GTH-LDA-q3
+ 2 1
+ 0.61000000 1 2.86577676
+ 3
+ 0.77060197 3 1.25619360 0.15385620 -0.06790534
+ -0.39725499 0.17533083
+ -0.27832906
+ 0.85813160 2 0.49445864 0.16091263
+ -0.38078878
+ 1.08869090 1 0.12920778
+#
+Sn GTH-PADE-q4 GTH-LDA-q4
+ 2 2
+ 0.60500000 1 4.61091234
+ 3
+ 0.66354369 3 1.64879146 0.05498623 -0.14066273
+ -0.14197384 0.36318961
+ -0.57654563
+ 0.74586492 2 0.76935544 0.18807652
+ -0.44507028
+ 0.94445897 1 0.22511508
+#
+Sb GTH-PADE-q5 GTH-LDA-q5
+ 2 3
+ 0.59000000 1 6.68022783
+ 3
+ 0.59768356 3 1.95147672 -0.01453812 -0.19191821
+ 0.03753727 0.49553069
+ -0.78663058
+ 0.67212205 2 0.97031285 0.19722998
+ -0.46673132
+ 0.85655729 1 0.30010262
+#
+Te GTH-PADE-q6 GTH-LDA-q6
+ 2 4
+ 0.57500000 1 9.38708481
+ 3
+ 0.55645602 3 2.04689031 0.01136047 -0.21497109
+ -0.02933260 0.55505297
+ -0.88111927
+ 0.61526187 2 1.03347754 0.20333245
+ -0.48117240
+ 0.80510072 1 0.31741073
+#
+I GTH-PADE-q7 GTH-LDA-q7
+ 2 5
+ 0.56000000 1 14.66182521
+ 3
+ 0.55283008 3 1.33805374 0.32333643 -0.11404312
+ -0.83485108 0.29445806
+ -0.46743768
+ 0.56225147 2 0.67449617 0.24415947
+ -0.57778676
+ 0.79432495 1 0.22434543
+#
+Xe GTH-PADE-q8 GTH-LDA-q8
+ 2 6
+ 0.56000000 1 12.73427972
+ 3
+ 0.50737118 3 2.23645069 0.15629453 -0.27630331
+ -0.40355073 0.71341207
+ -1.13250655
+ 0.54102371 2 1.13004299 0.31810091
+ -0.75276413
+ 0.72982111 1 0.28013078
+#
+Cs GTH-PADE-q1 GTH-LDA-q1
+ 1
+ 1.20000000 0
+ 3
+ 1.22473727 3 0.61152657 -0.09288578 -0.07173455
+ 0.23983005 0.18521782
+ -0.29402418
+ 1.28047759 2 0.24489277 -0.09604275
+ 0.22727863
+ 1.10752212 1 -0.54216260
+#
+Cs GTH-PADE-q9 GTH-LDA-q9
+ 3 6
+ 0.54000000 2 35.23443810 -3.31807009
+ 4
+ 0.45682103 2 -0.28237849 1.07705949
+ -2.78095565
+ 0.36246700 2 -2.69673321 0.96809883
+ -2.29093996
+ 0.76146205 1 0.18375440
+ 0.33350703 1 -17.94825944
+#
+Ba GTH-PADE-q10 GTH-LDA-q10
+ 4 6
+ 0.54000000 2 24.47865325 -2.50084994
+ 4
+ 0.51477613 2 1.04672903 0.37847454
+ -0.97721707
+ 0.37519011 2 -0.20243912 -0.28749217
+ 0.68033065
+ 0.66540319 1 0.37841850
+ 0.30492043 1 -18.79520777
+#
+Ba GTH-PADE-q2 GTH-LDA-q2
+ 2
+ 1.20000000 0
+ 3
+ 1.01618684 3 0.92259259 -0.29570030 -0.08135711
+ 0.76349489 0.21006316
+ -0.33346493
+ 1.24987991 2 0.44716820 -0.06384326
+ 0.15108073
+ 0.93715823 1 -0.71893382
+#
+La GTH-PADE-q11 GTH-LDA-q11
+ 4 6 1
+ 0.53500000 2 19.90930823 -1.47483023
+ 4
+ 0.55177542 2 1.29327192 0.43447877
+ -1.12181937
+ 0.47630806 3 1.17252682 0.35023609 0.00887640
+ -0.82880986 -0.02100539
+ 0.02985728
+ 0.62667220 1 0.32837704
+ 0.29931017 1 -18.26943896
+#
+Ce GTH-PADE-q12 GTH-LDA-q12
+ 4 6 0 2
+ 0.53500000 2 18.84746984 -0.76563607
+ 4
+ 0.52179048 2 1.32161643 0.65857911
+ -1.70044394
+ 0.47032440 2 0.97264077 0.61330161
+ -1.45133651
+ 0.70359268 1 0.07424079
+ 0.30671668 1 -17.21478997
+#
+Pr GTH-PADE-q13 GTH-LDA-q13
+ 4 6 0 3
+ 0.53208333 2 18.42473909 -0.65766893
+ 4
+ 0.52684996 2 1.01262106 0.66537143
+ -1.71798165
+ 0.45889736 2 1.11706004 0.78265878
+ -1.85210872
+ 0.74760989 1 0.01757109
+ 0.30077296 1 -17.89711891
+#
+Nd GTH-PADE-q14 GTH-LDA-q14
+ 4 6 0 4
+ 0.52916670 2 17.81503043 -0.59479767
+ 4
+ 0.50299986 2 1.52910988 0.83413680
+ -2.15373194
+ 0.46701290 2 0.72155346 0.69619548
+ -1.64749920
+ 0.32528958 1 -0.54324017
+ 0.29474281 1 -18.52022760
+#
+Pm GTH-PADE-q15 GTH-LDA-q15
+ 4 6 0 5
+ 0.52625000 2 18.25172292 -0.49210744
+ 4
+ 0.48987856 2 1.30897757 0.97124774
+ -2.50775088
+ 0.47226016 2 0.16051238 0.66146221
+ -1.56530527
+ 0.47370914 1 -0.42995241
+ 0.29152653 1 -19.30505668
+#
+Sm GTH-PADE-q16 GTH-LDA-q16
+ 4 6 0 6
+ 0.52333337 2 17.20679172 -0.53280292
+ 4
+ 0.47967676 2 1.72363519 1.02996853
+ -2.65936731
+ 0.49059775 2 -0.08240311 0.46948681
+ -1.11100858
+ 0.47084026 1 -0.41063034
+ 0.28404049 1 -19.98429201
+#
+Eu GTH-PADE-q17 GTH-LDA-q17
+ 4 6 0 7
+ 0.52041668 2 17.37351625 -0.64846778
+ 4
+ 0.46904261 2 1.76363790 1.12972280
+ -2.91693172
+ 0.44590722 2 0.51804594 0.90228057
+ -2.13518554
+ 0.49003840 1 -0.42611996
+ 0.27840129 1 -20.94652763
+#
+Gd GTH-PADE-q18 GTH-LDA-q18
+ 4 6 0 8
+ 0.51750004 2 17.51255640 -0.71953420
+ 4
+ 0.46201372 2 1.55185591 1.18850339
+ -3.06870256
+ 0.45695327 2 -0.05834713 0.71741382
+ -1.69771095
+ 0.48236813 1 -0.56260077
+ 0.27338980 1 -21.92349011
+#
+Tb GTH-PADE-q19 GTH-LDA-q19
+ 4 6 0 9
+ 0.51458335 2 17.60361623 -0.82808004
+ 4
+ 0.44869439 2 1.71848088 1.33046245
+ -3.43523929
+ 0.42422013 2 0.56239978 1.17553634
+ -2.78182671
+ 0.48280866 1 -0.62580219
+ 0.26825995 1 -22.91169709
+#
+Dy GTH-PADE-q20 GTH-LDA-q20
+ 4 6 0 10
+ 0.51166666 2 16.99433138 -0.95529792
+ 4
+ 0.44059045 2 1.94031950 1.37870375
+ -3.55979777
+ 0.43464206 2 0.01431536 0.86469335
+ -2.04623793
+ 0.46722880 1 -0.66892417
+ 0.26167045 1 -23.92235817
+#
+Ho GTH-PADE-q21 GTH-LDA-q21
+ 4 6 0 11
+ 0.50875002 2 16.78157003 -1.17351448
+ 4
+ 0.43221176 2 2.05279689 1.42314101
+ -3.67453429
+ 0.42013792 2 0.25329464 0.99529117
+ -2.35528878
+ 0.44713057 1 -0.74286267
+ 0.25499226 1 -25.19721081
+#
+Er GTH-PADE-q22 GTH-LDA-q22
+ 4 6 0 12
+ 0.50583333 2 17.10529281 -1.43095318
+ 4
+ 0.41994801 2 2.14450257 1.54307528
+ -3.98420323
+ 0.41445530 2 0.05408736 0.96959342
+ -2.29447680
+ 0.41838497 1 -0.99900632
+ 0.24912591 1 -26.69680936
+#
+Tm GTH-PADE-q23 GTH-LDA-q23
+ 4 6 0 13
+ 0.50291669 2 17.24729254 -1.62769708
+ 4
+ 0.41337286 2 1.94719583 1.59627195
+ -4.12155644
+ 0.40992301 2 -0.09449281 0.93984837
+ -2.22408718
+ 0.39287009 1 -1.35330770
+ 0.24391696 1 -28.10415875
+#
+Yb GTH-PADE-q24 GTH-LDA-q24
+ 4 6 0 14
+ 0.50000000 2 17.35714421 -1.77391642
+ 4
+ 0.40230918 2 2.12077095 1.86019003
+ -4.80298999
+ 0.41435774 2 -0.92321216 0.70931244
+ -1.67853959
+ 0.44402468 1 -0.88996733
+ 0.23829829 1 -29.93285367
+#
+Lu GTH-PADE-q25 GTH-LDA-q25
+ 4 6 1 14
+ 0.49700000 2 17.03705292 -1.66161023
+ 4
+ 0.39120615 2 2.18467779 2.10393860
+ -5.43234610
+ 0.39389567 2 -0.71981878 1.15101512
+ -2.72379890
+ 0.43651827 1 -1.17324513
+ 0.23262926 1 -31.85226177
+#
+Hf GTH-PADE-q12 GTH-LDA-q12
+ 4 6 2
+ 0.56000000 2 5.13480056 0.52919062
+ 3
+ 0.42281035 3 2.56444209 2.32910852 0.27075363
+ -6.01373234 -0.69908286
+ 1.10975964
+ 0.47268130 2 -1.02527490 0.79129612
+ -1.87254839
+ 0.42638752 2 1.45936326 2.32948018
+ -5.28276448
+#
+Ta GTH-PADE-q13 GTH-LDA-q13
+ 4 6 3
+ 0.55000000 2 4.54623627 0.77942234
+ 3
+ 0.42185350 3 2.70813558 2.24282880 0.23120613
+ -5.79095906 -0.59697167
+ 0.94766314
+ 0.46134516 2 -0.72485277 0.93609767
+ -2.21521141
+ 0.41099434 2 1.34849472 2.37542018
+ -5.38694662
+#
+Ta GTH-PADE-q5 GTH-LDA-q5
+ 2 0 3
+ 0.74400000 1 3.62311645
+ 3
+ 0.58180113 2 2.00533833 -1.17236605
+ 3.02703613
+ 0.77064628 2 0.51856664 -0.50091380
+ 1.18537841
+ 0.53436996 2 -2.20220040 0.73493457
+ -1.66667495
+#
+W GTH-PADE-q14 GTH-LDA-q14
+ 4 6 4
+ 0.54000000 2 4.80025094 0.90154434
+ 3
+ 0.41856963 3 2.69220433 2.33255747 0.29723855
+ -6.02263750 -0.76746663
+ 1.21831550
+ 0.44955492 2 -0.70208426 1.03602407
+ -2.45168043
+ 0.39960167 2 1.17743638 2.44891670
+ -5.55362106
+#
+W GTH-PADE-q6 GTH-LDA-q6
+ 2 0 4
+ 0.71900000 1 4.05844991
+ 3
+ 0.58246289 2 2.16116556 -1.06177835
+ 2.74149991
+ 0.74230741 2 0.60097339 -0.54932611
+ 1.29994284
+ 0.53495887 2 -2.51706347 0.34797654
+ -0.78913661
+#
+Re GTH-PADE-q15 GTH-LDA-q15
+ 4 6 5
+ 0.53000000 2 5.59266028 0.94395680
+ 3
+ 0.40325199 3 2.76072043 2.47732079 0.21194880
+ -6.39641476 -0.54724946
+ 0.86873158
+ 0.44095069 2 -0.90054631 1.06118049
+ -2.51121137
+ 0.39039544 2 0.87525142 2.50135628
+ -5.67254285
+#
+Re GTH-PADE-q7 GTH-LDA-q7
+ 2 0 5
+ 0.69300000 1 8.18081618
+ 3
+ 0.50981621 2 2.26937936 -1.36659354
+ 3.52852934
+ 0.74583906 2 0.49669329 -0.39123421
+ 0.92582911
+ 0.50095420 2 -3.68962967 0.83544051
+ -1.89460099
+#
+Os GTH-PADE-q16 GTH-LDA-q16
+ 4 6 6
+ 0.52000000 2 5.61307299 0.92195476
+ 3
+ 0.41057830 3 2.78575826 2.59185074 0.54822025
+ -6.69212983 -1.41549860
+ 2.24703437
+ 0.42239546 2 -0.59000550 1.27547446
+ -3.01832347
+ 0.38025200 2 0.88013282 2.52796761
+ -5.73289168
+#
+Os GTH-PADE-q8 GTH-LDA-q8
+ 2 0 6
+ 0.66700000 1 9.44045936
+ 3
+ 0.51030708 2 2.40236688 -1.17998407
+ 3.04670577
+ 0.71755329 2 0.49952321 -0.44509384
+ 1.05328427
+ 0.48758605 2 -4.14203471 0.73468110
+ -1.66610013
+#
+Ir GTH-PADE-q17 GTH-LDA-q17
+ 4 6 7
+ 0.51000000 2 4.90450946 1.31378645
+ 3
+ 0.40446887 3 3.24327835 2.83328456 0.72142882
+ -7.31550927 -1.86272120
+ 2.95697824
+ 0.41142571 2 -0.38057445 1.48088044
+ -3.50440273
+ 0.37642813 2 0.75431547 2.59088743
+ -5.87558042
+#
+Ir GTH-PADE-q9 GTH-LDA-q9
+ 2 0 7
+ 0.64100000 1 10.72001591
+ 3
+ 0.50996044 2 2.44599887 -1.08871009
+ 2.81103736
+ 0.68497052 2 0.46179182 -0.55134721
+ 1.30472563
+ 0.47174528 2 -4.54548411 0.72115617
+ -1.63542847
+#
+Pt GTH-PADE-q10 GTH-LDA-q10
+ 1 0 9
+ 0.61600000 1 11.02741707
+ 3
+ 0.52013211 2 2.44743006 -1.02260695
+ 2.64035978
+ 0.65897566 2 0.40845297 -0.69628711
+ 1.64771604
+ 0.45124318 2 -4.55229454 0.92706936
+ -2.10239568
+#
+Pt GTH-PADE-q18 GTH-LDA-q18
+ 3 6 9
+ 0.50000000 2 5.44583159 1.15638204
+ 3
+ 0.40994150 3 2.99436565 2.88489700 1.03520925
+ -7.44877202 -2.67289879
+ 4.24309529
+ 0.39865199 2 -0.22518140 1.59606293
+ -3.77697426
+ 0.36796397 2 0.63206655 2.53790667
+ -5.75543134
+#
+Au GTH-PADE-q1 GTH-LDA-q1
+ 1
+ 0.65000000 2 -1.96371223 -1.69812291
+ 2
+ 0.91930757 3 1.53959915 0.18155717 -0.19323771
+ -0.46877861 0.49893761
+ -0.79203890
+ 1.14035080 3 0.47122943 0.21024829 -0.06235978
+ -0.49753827 0.14757016
+ -0.20975780
+#
+Au GTH-PADE-q11 GTH-LDA-q11
+ 1 0 10
+ 0.59000000 1 11.60442790
+ 3
+ 0.52117975 2 2.53861359 -1.04613664
+ 2.70111320
+ 0.63061306 2 0.39485270 -0.86959213
+ 2.05783056
+ 0.44070643 2 -4.71906966 0.72777081
+ -1.65042907
+#
+Hg GTH-PADE-q12 GTH-LDA-q12
+ 2 0 10
+ 0.57000000 1 2.13457183
+ 3
+ 0.52180188 2 3.29392021 -1.80519780
+ 4.66100069
+ 0.62164790 2 2.10096040 -0.71415047
+ 1.68998846
+ 0.40189401 2 -1.66988578 1.09060737
+ -2.47326503
+#
+Hg GTH-PADE-q2 GTH-LDA-q2
+ 2
+ 0.64000000 1 -3.29632880
+ 3
+ 0.81210780 3 1.76504143 0.18053035 -0.19516558
+ -0.46612737 0.50391537
+ -0.79994085
+ 1.05371378 2 0.47405588 0.22473320
+ -0.53181582
+ 1.10000000 1 0.12063831
+#
+Tl GTH-PADE-q13 GTH-LDA-q13
+ 2 1 10
+ 0.55000000 1 7.30188582
+ 3
+ 0.50242266 2 3.32656022 -1.68141322
+ 4.34139027
+ 0.57201594 2 1.27280729 -1.26443781
+ 2.99220598
+ 0.39318504 2 -3.20065227 1.32653373
+ -3.00829573
+#
+Tl GTH-PADE-q3 GTH-LDA-q3
+ 2 1
+ 0.63000000 1 -1.23584552
+ 3
+ 0.75400547 3 1.87576571 0.11761462 -0.19062668
+ -0.30367964 0.49219597
+ -0.78133689
+ 0.90374170 2 0.75966830 0.24793467
+ -0.58672051
+ 1.06351212 1 0.24761396
+#
+Pb GTH-PADE-q4 GTH-LDA-q4
+ 2 2
+ 0.61750000 1 0.75314257
+ 3
+ 0.70525860 3 1.97992741 0.06388872 -0.19665860
+ -0.16495996 0.50777033
+ -0.80606040
+ 0.84664106 2 0.86442030 0.22860106
+ -0.54096885
+ 0.97193857 1 0.37496708
+#
+Bi GTH-PADE-q5 GTH-LDA-q5
+ 2 3
+ 0.60500000 1 6.67943714
+ 3
+ 0.67885795 3 1.37763378 0.19895396 -0.11491910
+ -0.51369691 0.29671983
+ -0.47102813
+ 0.79867267 2 0.65557809 0.17026993
+ -0.40293219
+ 0.93468255 1 0.37847579
+#
+Po GTH-PADE-q6 GTH-LDA-q6
+ 2 4
+ 0.59250000 1 10.41173070
+ 3
+ 0.64794961 3 1.14420296 0.28499406 -0.08280174
+ -0.73585149 0.21379318
+ -0.33938616
+ 0.74894708 2 0.59456184 0.14942108
+ -0.35359482
+ 0.88046840 1 0.43323228
+#
+At GTH-PADE-q7 GTH-LDA-q7
+ 2 5
+ 0.58000000 1 13.52041116
+ 3
+ 0.62782694 3 0.94555652 0.37409257 -0.04645981
+ -0.96590285 0.11995872
+ -0.19042856
+ 0.70982320 2 0.52707805 0.13472635
+ -0.31882073
+ 0.83836499 1 0.46894787
+#
+Rn GTH-PADE-q8 GTH-LDA-q8
+ 2 6
+ 0.57000000 1 14.62918461
+ 3
+ 0.61518195 3 0.98183224 0.40238854 -0.02938821
+ -1.03896274 0.07588004
+ -0.12045584
+ 0.67669721 2 0.61227859 0.14541822
+ -0.34412231
+ 0.78833715 1 0.55774596
+#
+################################################################################
+#
+# PBE functional
+#
+################################################################################
+#
+H GTH-PBE-q1
+ 1
+ 0.20000000 2 -4.17890044 0.72446331
+ 0
+#
+He GTH-PBE-q2
+ 2
+ 0.20000000 2 -9.12214383 1.70270770
+ 0
+#
+Li GTH-PBE-q3
+ 3
+ 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207
+ 0
+#
+Be GTH-PBE-q4
+ 4
+ 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912
+ 0
+#
+B GTH-PBE-q3
+ 2 1
+ 0.41899145 2 -5.85946171 0.90375643
+ 2
+ 0.37132046 1 6.29728018
+ 0.36456308 0
+#
+C GTH-PBE-q4
+ 2 2
+ 0.33847124 2 -8.80367398 1.33921085
+ 2
+ 0.30257575 1 9.62248665
+ 0.29150694 0
+#
+N GTH-PBE-q5
+ 2 3
+ 0.28379051 2 -12.41522559 1.86809592
+ 2
+ 0.25540500 1 13.63026257
+ 0.24549453 0
+#
+O GTH-PBE-q6
+ 2 4
+ 0.24455430 2 -16.66721480 2.48731132
+ 2
+ 0.22095592 1 18.33745811
+ 0.21133247 0
+#
+F GTH-PBE-q7
+ 2 5
+ 0.21492959 2 -21.57302836 3.19977615
+ 2
+ 0.19468402 1 23.74354045
+ 0.18615608 0
+#
+Ne GTH-PBE-q8
+ 2 6
+ 0.19000000 2 -27.12015973 4.36044962
+ 2
+ 0.17605938 2 28.17737082 0.83365601
+ -1.07624528
+ 0.19547452 1 -0.23629360
+#
+Na GTH-PBE-q9
+ 3 6
+ 0.23652322 2 0.29510499 -0.91388488
+ 2
+ 0.14356046 1 34.60149228
+ 0.12993224 1 -14.27746168
+#
+Mg GTH-PBE-q10
+ 4 6
+ 0.19275787 2 -20.57539077 3.04016732
+ 2
+ 0.14140682 1 41.04729209
+ 0.10293187 1 -9.98562566
+#
+Mg GTH-PBE-q2
+ 2
+ 0.57696017 1 -2.69040744
+ 2
+ 0.59392350 2 3.50321099 -0.71677167
+ 0.92534825
+ 0.70715728 1 0.83115848
+#
+Al GTH-PBE-q3
+ 2 1
+ 0.45000000 1 -7.55476126
+ 2
+ 0.48743529 2 6.95993832 -1.88883584
+ 2.43847659
+ 0.56218949 1 1.86529857
+#
+Si GTH-PBE-q4
+ 2 2
+ 0.44000000 1 -6.26928833
+ 2
+ 0.43563383 2 8.95174150 -2.70627082
+ 3.49378060
+ 0.49794218 1 2.43127673
+#
+P GTH-PBE-q5
+ 2 3
+ 0.43000000 1 -5.87594327
+ 2
+ 0.39637742 2 11.00886207 -3.47035607
+ 4.48021042
+ 0.44829838 1 3.05606416
+#
+S GTH-PBE-q6
+ 2 4
+ 0.42000000 1 -5.98626038
+ 2
+ 0.36482035 2 13.14354448 -4.24183045
+ 5.47617957
+ 0.40948048 1 3.70089057
+#
+Cl GTH-PBE-q7
+ 2 5
+ 0.41000000 1 -6.39208181
+ 2
+ 0.33953864 2 15.21898983 -4.93452321
+ 6.37044208
+ 0.37847416 1 4.33877527
+#
+Ar GTH-PBE-q8
+ 2 6
+ 0.40000000 1 -7.10000000
+ 2
+ 0.31881468 2 17.25203807 -5.58548836
+ 7.21083447
+ 0.35337019 1 4.97421551
+#
+K GTH-PBE-q9
+ 3 6
+ 0.40000000 2 -3.36355184 -1.08652975
+ 2
+ 0.30531772 2 17.85062321 -5.62264870
+ 7.25880826
+ 0.31648432 2 7.33378021 -2.46094505
+ 2.91182945
+#
+Ca GTH-PBE-q10
+ 4 6
+ 0.39000000 2 -4.16707222 -1.58379781
+ 3
+ 0.28935572 2 20.53187635 -7.12978578
+ 9.20451387
+ 0.32788206 2 5.80560513 -0.42875336
+ 0.50730782
+ 0.67961713 1 0.05806826
+#
+Sc GTH-PBE-q11
+ 4 6 1
+ 0.38500000 2 8.21490030 -0.55705910
+ 3
+ 0.36361108 2 2.64653339 3.02108393
+ -3.90020259
+ 0.24389778 2 -2.63482265 7.99213715
+ -9.45642421
+ 0.25320575 1 -8.16594769
+#
+Ti GTH-PBE-q12
+ 4 6 2
+ 0.38000000 2 8.71144218 -0.70028677
+ 3
+ 0.33777078 2 2.57526386 3.69297065
+ -4.76760461
+ 0.24253135 2 -4.63054123 8.87087502
+ -10.49616087
+ 0.24331694 1 -9.40665268
+#
+V GTH-PBE-q13
+ 4 6 3
+ 0.37500000 2 7.47470354 -0.37026363
+ 3
+ 0.32779544 2 1.94087762 4.72568824
+ -6.10083728
+ 0.24476590 2 -5.97816705 9.35863915
+ -11.07329118
+ 0.24173879 1 -9.49989110
+#
+Cr GTH-PBE-q14
+ 3 6 5
+ 0.37000000 2 5.69965764 -0.69548599
+ 3
+ 0.31393442 2 2.86995474 4.97445648
+ -6.42199570
+ 0.24086624 2 -4.47620867 7.33141440
+ -8.67464650
+ 0.22028633 1 -11.19711641
+#
+Mn GTH-PBE-q15
+ 4 6 5
+ 0.36500000 2 6.09304649 -0.44646948
+ 3
+ 0.29568592 2 1.88711984 6.35683658
+ -8.20664074
+ 0.24561261 2 -6.57002452 7.98335983
+ -9.44603874
+ 0.22252279 1 -11.61205092
+#
+Fe GTH-PBE-q16
+ 4 6 6
+ 0.36000000 2 6.75678916 -0.22883251
+ 3
+ 0.27826303 2 0.62950570 7.91313242
+ -10.21581002
+ 0.25138338 2 -7.93213293 7.69707888
+ -9.10730654
+ 0.22285578 1 -12.38579937
+#
+Co GTH-PBE-q17
+ 4 6 7
+ 0.35500000 2 4.82819736 0.36814301
+ 3
+ 0.27680076 2 -0.58449582 9.28629277
+ -11.98855242
+ 0.26815783 2 -6.85195349 5.68013280
+ -6.72082376
+ 0.22258414 1 -12.33315019
+#
+Ni GTH-PBE-q18
+ 4 6 8
+ 0.35000000 2 2.10216598 0.64848387
+ 3
+ 0.26129530 2 0.62265847 9.97022667
+ -12.87150729
+ 0.22425346 2 -11.14270822 12.42956644
+ -14.70686134
+ 0.21534825 1 -12.62814550
+#
+Cu GTH-PBE-q11
+ 1 0 10
+ 0.53000000 0
+ 3
+ 0.43135505 3 9.69380507 -6.47016535 1.93595215
+ 11.50177396 -4.99860696
+ 3.96752127
+ 0.56139155 2 2.54547330 -0.78463573
+ 0.92839352
+ 0.26455485 1 -12.82861406
+#
+Zn GTH-PBE-q12
+ 2 0 10
+ 0.51000000 0
+ 3
+ 0.40031644 3 11.53004133 -8.79189815 3.14508644
+ 16.46577518 -8.12057827
+ 6.44550918
+ 0.54318233 2 2.59719512 -0.59426275
+ 0.70314117
+ 0.25095885 1 -14.46695795
+#
+Ga GTH-PBE-q13
+ 2 1 10
+ 0.49000000 0
+ 3
+ 0.41677723 3 10.47568975 -4.92176814 0.87070559
+ 7.77017809 -2.24815216
+ 1.78441545
+ 0.56962652 2 1.77798534 0.19585976
+ -0.23174439
+ 0.23812650 1 -16.24868022
+#
+Ga GTH-PBE-q3
+ 2 1
+ 0.56000000 0
+ 3
+ 0.56586645 3 2.21575051 1.03244793 -0.76062946
+ -2.57004845 1.96393682
+ -1.55882652
+ 0.64671613 2 0.31122394 0.61341605
+ -0.72580366
+ 0.99942484 1 0.08951951
+#
+Ge GTH-PBE-q4
+ 2 2
+ 0.54000000 0
+ 3
+ 0.42186518 3 7.51024121 -0.58810836 -1.44797580
+ -1.59588819 3.73865744
+ -2.96746735
+ 0.56752887 2 0.91385969 0.54687534
+ -0.64707163
+ 0.81391394 1 0.19717731
+#
+As GTH-PBE-q5
+ 2 3
+ 0.52000000 0
+ 3
+ 0.45554957 3 5.52067327 0.03512220 -1.06108239
+ -1.77119320 2.73970295
+ -2.17457180
+ 0.55460557 2 1.02179156 0.62920826
+ -0.74448925
+ 0.70368872 1 0.31479504
+#
+Se GTH-PBE-q6
+ 2 4
+ 0.51000000 0
+ 3
+ 0.43246005 3 6.51810990 -0.22271639 -1.19612899
+ -1.65797833 3.08839178
+ -2.45133498
+ 0.47049162 2 2.28126223 0.36533529
+ -0.43227055
+ 0.62560034 1 0.43979948
+#
+Br GTH-PBE-q7
+ 2 5
+ 0.50000000 0
+ 3
+ 0.43803892 3 6.07855632 0.33049817 -1.23838226
+ -2.44090020 3.19748924
+ -2.53792841
+ 0.45313561 2 2.45930381 0.52275313
+ -0.61852985
+ 0.56771383 1 0.55926645
+#
+Kr GTH-PBE-q8
+ 2 6
+ 0.50000000 0
+ 3
+ 0.42165717 3 6.46530358 0.53866049 -1.50260118
+ -3.13938870 3.87969957
+ -3.07941607
+ 0.43374437 2 2.60116535 0.70510978
+ -0.83429715
+ 0.52469073 1 0.63559472
+#
+Rb GTH-PBE-q9
+ 3 6
+ 0.49000000 2 5.66908644 -0.81162703
+ 3
+ 0.28180292 2 21.39073240 -8.07866676
+ 10.42951394
+ 0.28570828 2 12.25634859 -12.19854075
+ 14.43350807
+ 0.54179651 1 0.34566626
+#
+Sr GTH-PBE-q10
+ 4 6
+ 0.48000000 2 6.81095035 -1.19610979
+ 3
+ 0.27588581 2 21.28971943 -7.89903416
+ 10.19760926
+ 0.28174086 2 11.70905135 -10.96577673
+ 12.97488200
+ 0.52108911 1 0.36053906
+#
+Y GTH-PBE-q11
+ 4 6 1
+ 0.47500000 2 12.16776904 -2.32855103
+ 3
+ 0.24674070 2 23.45027195 -8.32535748
+ 10.74799029
+ 0.29656397 2 5.97863401 -5.85234964
+ 6.92459348
+ 0.45045569 2 1.18749048 -1.31867331
+ 1.49523499
+#
+Zr GTH-PBE-q12
+ 4 6 2
+ 0.47000000 2 7.79605677 -1.89321030
+ 3
+ 0.25982885 2 23.38087417 -8.57193933
+ 11.06632609
+ 0.28896899 2 8.59276581 -5.37735808
+ 6.36257589
+ 0.58124504 2 0.02781064 0.27686186
+ -0.31393184
+#
+Nb GTH-PBE-q13
+ 3 6 4
+ 0.46000000 2 26.27526252 -4.57803146
+ 3
+ 0.35116942 2 -1.04371870 3.27790404
+ -4.23175592
+ 0.40546040 2 -0.66246647 -0.90782868
+ 1.07415738
+ 0.42212155 2 1.49409323 -3.43003953
+ 3.88929925
+#
+Mo GTH-PBE-q14
+ 3 6 5
+ 0.43000000 2 28.60936832 -4.72180336
+ 3
+ 0.34521579 2 0.14630305 2.76200500
+ -3.56573312
+ 0.41688762 2 -0.19078495 -0.72874402
+ 0.86226156
+ 0.42050785 2 1.21681419 -2.68646267
+ 3.04616234
+#
+Tc GTH-PBE-q15
+ 3 6 6
+ 0.43000000 2 27.30199947 -4.64715709
+ 3
+ 0.34617499 2 -0.37921852 3.34056578
+ -4.31265188
+ 0.42346840 2 -0.24151639 -0.82215042
+ 0.97278149
+ 0.43186468 2 1.21878473 -2.67400954
+ 3.03204182
+#
+Ru GTH-PBE-q16
+ 3 6 7
+ 0.43000000 2 26.83239104 -5.05049720
+ 3
+ 0.34135508 2 -0.55504091 3.71548964
+ -4.79667650
+ 0.42827085 2 0.10677508 -1.27757181
+ 1.51164335
+ 0.43814779 2 1.50921742 -2.94305440
+ 3.33711002
+#
+Ru GTH-PBE-q8
+ 1 0 7
+ 0.61211332 1 5.04489332
+ 3
+ 0.64215040 2 4.62556355 -1.80334903
+ 2.32811359
+ 0.67936654 2 3.23395238 -2.42101064
+ 2.86457842
+ 0.38059720 2 -15.53165455 13.58045054
+ -15.39878349
+#
+Rh GTH-PBE-q17
+ 3 6 8
+ 0.42000000 2 26.20679340 -4.93738335
+ 3
+ 0.34544622 2 -0.45248232 3.89280438
+ -5.02558885
+ 0.37838014 2 -0.94111242 -0.00569931
+ 0.00674351
+ 0.43374725 2 1.57423622 -3.01217170
+ 3.41548166
+#
+Rh GTH-PBE-q9
+ 1 0 8
+ 0.61900948 1 4.70454397
+ 3
+ 0.61332681 2 4.99320515 -1.92978191
+ 2.49133773
+ 0.69365000 2 2.53237506 -1.28086042
+ 1.51553449
+ 0.37003772 2 -16.88260377 14.71821684
+ -16.68888922
+#
+Pd GTH-PBE-q10
+ 0 0 10
+ 0.59600000 1 5.29987401
+ 3
+ 0.59194990 2 5.30819456 -2.06237933
+ 2.66252027
+ 0.66628526 2 2.73458446 -1.46697005
+ 1.73574237
+ 0.43851839 2 -3.71978832 -0.80738825
+ 0.91549223
+#
+Pd GTH-PBE-q18
+ 2 6 10
+ 0.41000000 2 26.78365917 -4.93130594
+ 3
+ 0.33797077 2 -0.71872875 4.38486657
+ -5.66083840
+ 0.41519591 2 -0.04624449 -1.07795233
+ 1.27545040
+ 0.44027049 2 1.63916358 -3.09368795
+ 3.50791241
+#
+Ag GTH-PBE-q11
+ 1 0 10
+ 0.57000000 1 0.03341912
+ 3
+ 0.52704461 3 9.58204535 -5.27424043 0.99704725
+ 8.43071259 -2.57436494
+ 2.04333882
+ 0.62911218 2 3.87401904 -1.74211583
+ 2.06129925
+ 0.40538186 2 -2.72495276 -0.43354851
+ 0.49159781
+#
+Cd GTH-PBE-q12
+ 2 0 10
+ 0.55000000 1 3.63395858
+ 3
+ 0.49127900 3 10.11138228 -6.50695409 1.80457679
+ 11.33558598 -4.65939724
+ 3.69828191
+ 0.59970999 2 4.00148729 -1.88393578
+ 2.22910288
+ 0.37787256 2 -6.13703223 1.53571055
+ -1.74133209
+#
+In GTH-PBE-q13
+ 2 1 10
+ 0.53000000 1 3.32478546
+ 3
+ 0.47949521 3 11.11716024 -6.57350729 1.50686327
+ 10.93727471 -3.89070422
+ 3.08815074
+ 0.56993285 2 4.70061419 -2.21706406
+ 2.62326557
+ 0.37706890 2 -4.00228785 -0.84012846
+ 0.95261614
+#
+In GTH-PBE-q3
+ 2 1
+ 0.61000000 1 5.08622849
+ 3
+ 0.68888318 3 0.56228376 0.99900413 -0.48093816
+ -2.07195476 1.24177699
+ -0.98562993
+ 0.76370974 2 0.10892299 0.42327835
+ -0.50082970
+ 1.14391192 1 0.11683948
+#
+Sn GTH-PBE-q4
+ 2 2
+ 0.60500000 1 6.26678230
+ 3
+ 0.56643732 3 1.57118124 1.47004118 -1.17857669
+ -3.81477013 3.04307193
+ -2.41536347
+ 0.64184959 2 0.52689769 0.40325781
+ -0.47714107
+ 0.99087302 1 0.19876639
+#
+Sb GTH-PBE-q5
+ 2 3
+ 0.59000000 1 7.92852084
+ 3
+ 0.55613636 3 1.43047790 1.26142599 -0.92323353
+ -3.13013340 2.38377872
+ -1.89206570
+ 0.62275507 2 0.56147233 0.30484522
+ -0.36069773
+ 0.88948576 1 0.27086864
+#
+Te GTH-PBE-q6
+ 2 4
+ 0.57500000 1 8.71364868
+ 3
+ 0.57492240 3 1.40181273 0.97877992 -0.48630602
+ -2.05457624 1.25563675
+ -0.99663078
+ 0.58989076 2 0.76478865 0.32398623
+ -0.38334568
+ 0.81338925 1 0.34485820
+#
+I GTH-PBE-q7
+ 2 5
+ 0.56000000 1 8.20710157
+ 3
+ 0.53192813 3 2.30814581 1.00390933 -0.95915606
+ -2.85610882 2.47653030
+ -1.96568498
+ 0.58918244 2 0.90648219 0.42507060
+ -0.50295032
+ 0.73972147 1 0.47919458
+#
+Xe GTH-PBE-q8
+ 2 6
+ 0.56000000 1 8.03636262
+ 3
+ 0.53049420 3 2.23202148 1.20035836 -0.99849824
+ -3.17371348 2.57811136
+ -2.04631245
+ 0.58177483 2 0.79698181 0.59123264
+ -0.69955590
+ 0.68554509 1 0.56018900
+#
+Cs GTH-PBE-q9
+ 3 6
+ 0.54000000 2 33.31331676 -2.92121670
+ 4
+ 0.46189568 2 -3.32292700 2.45565338
+ -3.17023488
+ 0.36635860 2 -4.95076405 0.84038977
+ -0.99436259
+ 0.76150193 1 0.19840723
+ 0.59701503 1 -1.55056693
+#
+Ba GTH-PBE-q10
+ 4 6
+ 0.54000000 2 24.52678070 -2.46867001
+ 4
+ 0.49206839 2 0.09515093 1.16931840
+ -1.50958357
+ 0.39148930 2 0.80018261 -1.61683907
+ 1.91306979
+ 0.67217348 1 0.38853100
+ 0.30049773 1 -19.65379452
+#
+La GTH-PBE-q11
+ 4 6 1
+ 0.53500000 2 20.68980469 -1.70327035
+ 4
+ 0.56144723 2 -0.02823977 1.07859821
+ -1.39246430
+ 0.47517309 2 0.26802268 0.67328503
+ -0.79664160
+ 0.62908399 1 0.38022718
+ 0.29911708 1 -18.44354886
+#
+Hf GTH-PBE-q12
+ 4 6 2
+ 0.56000000 2 15.52236567 -2.43356678
+ 3
+ 0.31182849 3 -10.91013059 27.37264587 -14.96156977
+ -59.67292892 38.63060703
+ -30.66209376
+ 0.36196660 2 -9.65170049 9.22329739
+ -10.91315264
+ 0.41579070 2 -2.74891464 0.48133335
+ -0.54578072
+#
+Ta GTH-PBE-q13
+ 4 6 3
+ 0.55000000 2 13.38520167 -2.25392008
+ 3
+ 0.40088312 3 -4.43670899 4.17648934 1.87560787
+ -2.34114813 -4.84279868
+ 3.84385229
+ 0.35654936 2 -7.62442808 8.17895534
+ -9.67747047
+ 0.41822925 2 -1.11356085 -0.87533080
+ 0.99253183
+#
+Ta GTH-PBE-q5
+ 2 0 3
+ 0.74400000 1 9.83934257
+ 3
+ 0.45239666 2 6.12338066 -2.16890335
+ 2.80004218
+ 0.75164390 2 1.64970103 -2.51481038
+ 2.97556377
+ 0.50114181 2 -12.42334477 9.01473381
+ -10.22174735
+#
+W GTH-PBE-q14
+ 4 6 4
+ 0.54000000 2 13.41481123 -2.21345603
+ 3
+ 0.39702790 3 -4.14121089 3.83542346 2.23317927
+ -1.31924404 -5.76604408
+ 4.57665561
+ 0.35353069 2 -7.45623626 8.11232637
+ -9.59863401
+ 0.41210703 2 -0.95466075 -1.06744623
+ 1.21037026
+#
+W GTH-PBE-q6
+ 2 0 4
+ 0.71900000 1 10.69989013
+ 3
+ 0.46755372 2 5.80350289 -2.07063257
+ 2.67317516
+ 0.72666463 2 1.78871915 -2.55415819
+ 3.02212073
+ 0.49929065 2 -10.59832562 6.44789319
+ -7.31122365
+#
+Re GTH-PBE-q15
+ 4 6 5
+ 0.53000000 2 13.46263143 -2.23492240
+ 3
+ 0.39380077 3 -3.71748055 3.15477903 2.85593500
+ 0.57237640 -7.37399245
+ 5.85292506
+ 0.35253332 2 -7.05340425 7.56675835
+ -8.95310922
+ 0.40186765 2 -0.90002359 -1.14917105
+ 1.30303749
+#
+Re GTH-PBE-q7
+ 2 0 5
+ 0.69300000 1 11.96194160
+ 3
+ 0.46331539 2 6.08700876 -2.19137969
+ 2.82905901
+ 0.70964824 2 1.81506156 -2.35412193
+ 2.78543463
+ 0.47606454 2 -12.39371002 8.00629664
+ -9.07828707
+#
+Os GTH-PBE-q16
+ 4 6 6
+ 0.52000000 2 13.46303008 -2.24116983
+ 3
+ 0.39012207 3 -3.27416829 2.36003137 3.61101851
+ 2.82653464 -9.32360969
+ 7.40038577
+ 0.34945025 2 -6.89928214 7.52931882
+ -8.90881017
+ 0.39284207 2 -0.94268282 -1.08157042
+ 1.22638558
+#
+Os GTH-PBE-q8
+ 2 0 6
+ 0.66700000 1 13.07904899
+ 3
+ 0.49576015 2 4.35033878 -1.49680274
+ 1.93236403
+ 0.70116140 2 1.81669550 -1.99815917
+ 2.36425382
+ 0.47117333 2 -10.99598697 5.97918090
+ -6.77975387
+#
+Ir GTH-PBE-q17
+ 4 6 7
+ 0.51000000 2 13.41080576 -2.34194822
+ 3
+ 0.38726411 3 -2.51628491 1.05519006 4.67505628
+ 6.24173509 -12.07094340
+ 9.58101430
+ 0.34608307 2 -6.52615069 7.35318392
+ -8.70040455
+ 0.37881290 2 -0.85595250 -1.17535111
+ 1.33272289
+#
+Ir GTH-PBE-q9
+ 2 0 7
+ 0.64100000 1 14.58181397
+ 3
+ 0.51010474 2 3.71524999 -1.26263745
+ 1.63005794
+ 0.68489160 2 1.91910152 -1.89619458
+ 2.24360769
+ 0.47173508 2 -8.85603130 3.17025312
+ -3.59472915
+#
+Pt GTH-PBE-q10
+ 1 0 9
+ 0.61600000 1 11.31363525
+ 3
+ 0.55090426 2 4.73349110 -1.78459401
+ 2.30390096
+ 0.67413781 2 2.53479850 -1.77806555
+ 2.10383553
+ 0.45739243 2 -7.26401101 2.55866480
+ -2.90125318
+#
+Pt GTH-PBE-q18
+ 3 6 9
+ 0.50000000 2 8.81432324 -0.29250943
+ 3
+ 0.29800221 3 -5.96838498 24.21289966 -13.78967932
+ -53.68763413 35.60479890
+ -28.26043301
+ 0.36017182 3 -6.66865904 7.17065922 0.76690370
+ -7.20766072 -1.81482538
+ 1.28980604
+ 0.34053206 2 -8.58990455 9.41012200
+ -10.67007542
+#
+Au GTH-PBE-q11
+ 1 0 10
+ 0.59000000 1 10.51717881
+ 3
+ 0.54384733 2 5.78681103 -2.25067966
+ 2.90561495
+ 0.60917298 2 4.28404873 -4.07128520
+ 4.81720962
+ 0.43730922 2 -7.40328124 3.01019307
+ -3.41323811
+#
+Au GTH-PBE-q19
+ 3 6 10
+ 0.49000000 1 8.36945885
+ 3
+ 0.29008402 3 -5.98869002 26.10502137 -15.17621948
+ -58.38556050 39.18483021
+ -31.10199477
+ 0.36150576 3 -5.87695332 4.73144606 2.92710526
+ -0.72513863 -6.92679530
+ 4.92291022
+ 0.34037313 2 -8.80458432 9.49191532
+ -10.76282032
+#
+Hg GTH-PBE-q12
+ 2 0 10
+ 0.57000000 1 8.46784734
+ 3
+ 0.52978669 2 7.37124306 -2.96994403
+ 3.83418126
+ 0.63516596 2 3.55116141 -1.72290935
+ 2.03857383
+ 0.40798543 2 -8.61398015 5.00756120
+ -5.67804069
+#
+Tl GTH-PBE-q13
+ 2 1 10
+ 0.55000000 1 12.29058515
+ 3
+ 0.51280306 2 7.19017017 -2.86301073
+ 3.69613096
+ 0.57711505 2 4.76094580 -3.67332496
+ 4.34633671
+ 0.39323001 2 -11.01268700 6.42159202
+ -7.28140093
+#
+Tl GTH-PBE-q3
+ 2 1
+ 0.63000000 1 1.45272083
+ 3
+ 0.78076788 3 0.37973043 1.20912802 -0.45856792
+ -2.30683834 1.18401727
+ -0.93978457
+ 0.89705009 2 -0.02423596 0.58235582
+ -0.68905269
+ 1.09379194 1 0.22764152
+#
+Pb GTH-PBE-q14
+ 2 2 10
+ 0.53000000 1 12.58349645
+ 3
+ 0.49585924 2 8.41543936 -3.42157025
+ 4.41722820
+ 0.56689794 3 5.10890480 -3.06301730 0.13602561
+ 3.85067284 -0.32189534
+ 0.22877273
+ 0.40420729 2 -6.82303468 1.84409244
+ -2.09100428
+#
+Pb GTH-PBE-q4
+ 2 2
+ 0.61750000 1 4.67238428
+ 3
+ 0.62235881 3 0.87991768 2.08114784 -1.43125710
+ -5.01469016 3.69548994
+ -2.93320421
+ 0.81200202 2 0.15345679 0.47889785
+ -0.56663958
+ 1.02501525 1 0.30170206
+#
+Bi GTH-PBE-q5
+ 2 3
+ 0.60500000 1 7.94575692
+ 3
+ 0.58223216 3 0.64373527 2.24761617 -1.44060063
+ -5.24479711 3.71961484
+ -2.95235275
+ 0.76639400 2 0.21253292 0.37983417
+ -0.44942585
+ 0.96565479 1 0.34729822
+#
+Po GTH-PBE-q6
+ 2 4
+ 0.59250000 1 8.13432566
+ 3
+ 0.80422357 3 0.32633408 0.10539986 0.52809414
+ 0.72287456 -1.36353322
+ 1.08227094
+ 0.81703652 2 0.15801481 0.37530247
+ -0.44406387
+ 0.89014943 1 0.46253238
+#
+At GTH-PBE-q7
+ 2 5
+ 0.58000000 1 14.21716853
+ 3
+ 0.66580683 3 -0.37891203 0.66112626 0.27884944
+ -0.39996168 -0.71998616
+ 0.57147130
+ 0.65241195 2 0.26704745 0.32622823
+ -0.38599845
+ 0.85406059 1 0.45259467
+#
+Rn GTH-PBE-q8
+ 2 6
+ 0.57000000 1 16.20061781
+ 3
+ 0.63480802 3 -0.58199405 0.80312797 0.29738605
+ -0.55313531 -0.76784748
+ 0.60946004
+ 0.64710877 2 0.16927880 0.30517348
+ -0.36108613
+ 0.80634271 1 0.51103874
+#
+################################################################################
+#
+# PBESOL functional
+#
+################################################################################
+#
+B GTH-PBESol-q3
+ 2 1
+ 0.42188166 2 -5.99194495 0.94658199
+ 2
+ 0.37186069 1 6.29208376
+ 0.36287582 0
+#
+################################################################################
+#
+# OLYP functional
+#
+################################################################################
+#
+H GTH-OLYP-q1
+ 1
+ 0.20000000 2 -4.16025705 0.71696182
+ 0
+#
+O GTH-OLYP-q6
+ 2 4
+ 0.24340006 2 -16.34721549 2.41772603
+ 2
+ 0.22079018 1 18.31443918
+ 0.22008988 0
+#
+#
+H GTH-HF-q1
+ 1 0 0 0
+ 0.196680577426 2 -4.122010670148 0.685113494453
+ 0
+#
+C GTH-HF-q4
+ 2 2 0 0
+ 0.315416975333 2 -8.867306339232 1.255277018021
+ 1
+ 0.301022709314 1 9.800185699152
+#
+N GTH-HF-q5
+ 2 3 0 0
+ 0.293004428534 2 -12.353673551345 1.940376934223
+ 1
+ 0.255011990622 1 13.748056543074
+#
+O GTH-HF-q6
+ 2 4 0 0
+ 0.246496621432 2 -17.087623980861 2.645053514530
+ 1
+ 0.220770923508 1 18.522680682057
+
diff --git a/test/examples/Si_bulk8-RESTART.wfn b/test/examples/Si_bulk8-RESTART.wfn
new file mode 100644
index 0000000000000000000000000000000000000000..51352fc1f4e1c3dd50ec6357065b7910a8139073
Binary files /dev/null and b/test/examples/Si_bulk8-RESTART.wfn differ
diff --git a/test/examples/Si_bulk8-RESTART.wfn.bak-1 b/test/examples/Si_bulk8-RESTART.wfn.bak-1
new file mode 100644
index 0000000000000000000000000000000000000000..51352fc1f4e1c3dd50ec6357065b7910a8139073
Binary files /dev/null and b/test/examples/Si_bulk8-RESTART.wfn.bak-1 differ
diff --git a/test/examples/Si_bulk_energy_force.inp b/test/examples/Si_bulk_energy_force.inp
new file mode 100644
index 0000000000000000000000000000000000000000..316166b6378a55f01a6770fcfa47cfdac5a23077
--- /dev/null
+++ b/test/examples/Si_bulk_energy_force.inp
@@ -0,0 +1,63 @@
+&GLOBAL
+ PROJECT Si_bulk8
+ RUN_TYPE ENERGY_FORCE
+ PRINT_LEVEL MEDIUM
+&END GLOBAL
+&FORCE_EVAL
+ METHOD Quickstep
+ &SUBSYS
+ &KIND Si
+ ELEMENT Si
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q4
+ &END KIND
+ &CELL
+ A 5.430697500 0.000000000 0.000000000
+ B 0.000000000 5.430697500 0.000000000
+ C 0.000000000 0.000000000 5.430697500
+ &END CELL
+ &COORD
+ Si 0.000000000 0.000000000 0.000000000
+ Si 0.000000000 2.715348700 2.715348700
+ Si 2.715348700 2.715348700 0.000000000
+ Si 2.715348700 0.000000000 2.715348700
+ Si 4.073023100 1.357674400 4.073023100
+ Si 1.357674400 1.357674400 1.357674400
+ Si 1.357674400 4.073023100 4.073023100
+ Si 4.073023100 4.073023100 1.357674400
+ &END COORD
+ &END SUBSYS
+ &DFT
+ BASIS_SET_FILE_NAME BASIS_SET
+ POTENTIAL_FILE_NAME GTH_POTENTIALS
+ &QS
+ EPS_DEFAULT 1.0E-10
+ &END QS
+ &MGRID
+ NGRIDS 4
+ CUTOFF 300
+ REL_CUTOFF 60
+ &END MGRID
+ &XC
+ &XC_FUNCTIONAL PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &SCF
+ SCF_GUESS ATOMIC
+ EPS_SCF 1.0E-7
+ MAX_SCF 300
+ &DIAGONALIZATION ON
+ ALGORITHM STANDARD
+ &END DIAGONALIZATION
+ &MIXING T
+ METHOD BROYDEN_MIXING
+ ALPHA 0.4
+ NBROYDEN 8
+ &END MIXING
+ &END SCF
+ &END DFT
+ &PRINT
+ &FORCES ON
+ &END FORCES
+ &END PRINT
+&END FORCE_EVAL
diff --git a/test/examples/Si_bulk_energy_force.out b/test/examples/Si_bulk_energy_force.out
new file mode 100644
index 0000000000000000000000000000000000000000..70c39df421ca7436e080e8344313e0a8be3bdc6c
--- /dev/null
+++ b/test/examples/Si_bulk_energy_force.out
@@ -0,0 +1,760 @@
+ 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 2016-02-04 10:13:38.137
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 30677
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/examples
+
+ 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 Si_bulk_energy_force.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name Si_bulk8
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type ENERGY_FORCE
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level MEDIUM
+ 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 8070384 8070384 8070384 8070384
+ MEMORY| MemFree 1463328 1463328 1463328 1463328
+ MEMORY| Buffers 870024 870024 870024 870024
+ MEMORY| Cached 3864964 3864964 3864964 3864964
+ MEMORY| Slab 674124 674124 674124 674124
+ MEMORY| SReclaimable 635132 635132 635132 635132
+ MEMORY| MemLikelyFree 6833448 6833448 6833448 6833448
+
+
+ *** Fundamental physical constants (SI units) ***
+
+ *** Literature: B. J. Mohr and B. N. Taylor,
+ *** CODATA recommended values of the fundamental physical
+ *** constants: 2006, Web Version 5.1
+ *** http://physics.nist.gov/constants
+
+ Speed of light in vacuum [m/s] 2.99792458000000E+08
+ Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
+ Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
+ Planck constant (h) [J*s] 6.62606896000000E-34
+ Planck constant (h-bar) [J*s] 1.05457162825177E-34
+ Elementary charge [C] 1.60217648700000E-19
+ Electron mass [kg] 9.10938215000000E-31
+ Electron g factor [ ] -2.00231930436220E+00
+ Proton mass [kg] 1.67262163700000E-27
+ Fine-structure constant 7.29735253760000E-03
+ Rydberg constant [1/m] 1.09737315685270E+07
+ Avogadro constant [1/mol] 6.02214179000000E+23
+ Boltzmann constant [J/K] 1.38065040000000E-23
+ Atomic mass unit [kg] 1.66053878200000E-27
+ Bohr radius [m] 5.29177208590000E-11
+
+ *** Conversion factors ***
+
+ [u] -> [a.u.] 1.82288848426455E+03
+ [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
+ [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
+ [a.u.] -> [s] 2.41888432650478E-17
+ [a.u.] -> [fs] 2.41888432650478E-02
+ [a.u.] -> [J] 4.35974393937059E-18
+ [a.u.] -> [N] 8.23872205491840E-08
+ [a.u.] -> [K] 3.15774647902944E+05
+ [a.u.] -> [kJ/mol] 2.62549961709828E+03
+ [a.u.] -> [kcal/mol] 6.27509468713739E+02
+ [a.u.] -> [Pa] 2.94210107994716E+13
+ [a.u.] -> [bar] 2.94210107994716E+08
+ [a.u.] -> [atm] 2.90362800883016E+08
+ [a.u.] -> [eV] 2.72113838565563E+01
+ [a.u.] -> [Hz] 6.57968392072181E+15
+ [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
+ [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
+
+
+ CELL_TOP| Volume [angstrom^3]: 160.165
+ CELL_TOP| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
+ CELL_TOP| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
+ CELL_TOP| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
+ CELL_TOP| Angle (b,c), alpha [degree]: 90.000
+ CELL_TOP| Angle (a,c), beta [degree]: 90.000
+ CELL_TOP| Angle (a,b), gamma [degree]: 90.000
+ CELL_TOP| Numerically orthorhombic: YES
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ CELL| Volume [angstrom^3]: 160.165
+ CELL| Vector a [angstrom]: 5.431 0.000 0.000 |a| = 5.431
+ CELL| Vector b [angstrom]: 0.000 5.431 0.000 |b| = 5.431
+ CELL| Vector c [angstrom]: 0.000 0.000 5.431 |c| = 5.431
+ CELL| Angle (b,c), alpha [degree]: 90.000
+ CELL| Angle (a,c), beta [degree]: 90.000
+ CELL| Angle (a,b), gamma [degree]: 90.000
+ CELL| Numerically orthorhombic: YES
+
+ CELL_REF| Volume [angstrom^3]: 160.165
+ CELL_REF| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
+ CELL_REF| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
+ CELL_REF| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
+ CELL_REF| Angle (b,c), alpha [degree]: 90.000
+ CELL_REF| Angle (a,c), beta [degree]: 90.000
+ CELL_REF| Angle (a,b), gamma [degree]: 90.000
+ CELL_REF| Numerically orthorhombic: YES
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+ DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
+ DFT| Multiplicity 1
+ DFT| Number of spin states 1
+ DFT| Charge 0
+ DFT| Self-interaction correction (SIC) NO
+ DFT| Cutoffs: density 1.000000E-10
+ DFT| gradient 1.000000E-10
+ DFT| tau 1.000000E-10
+ DFT| cutoff_smoothing_range 0.000000E+00
+ DFT| XC density smoothing NONE
+ DFT| XC derivatives PW
+ FUNCTIONAL| ROUTINE=NEW
+ FUNCTIONAL| PADE:
+ FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
+
+ QS| Method: GPW
+ QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
+ QS| Number of grid levels: 4
+ QS| Density cutoff [a.u.]: 150.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level 150.0
+ QS| 2) grid level 50.0
+ QS| 3) grid level 16.7
+ QS| 4) grid level 5.6
+ QS| Grid level progression factor: 3.0
+ QS| Relative density cutoff [a.u.]: 30.0
+ QS| Consistent realspace mapping and integration
+ QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
+ QS| eps_filter_matrix: 0.0E+00
+ QS| eps_core_charge: 1.0E-12
+ QS| eps_rho_gspace: 1.0E-10
+ QS| eps_rho_rspace: 1.0E-10
+ QS| eps_gvg_rspace: 1.0E-05
+ QS| eps_ppl: 1.0E-02
+ QS| eps_ppnl: 1.0E-07
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: Si Number of atoms: 8
+
+ Orbital Basis Set DZVP-GTH-PADE
+
+ Number of orbital shell sets: 2
+ Number of orbital shells: 5
+ Number of primitive Cartesian functions: 5
+ Number of Cartesian basis functions: 14
+ Number of spherical basis functions: 13
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 3s 1.203242 0.269412
+ 0.468841 -0.102290
+ 0.167986 -0.147195
+ 0.057562 -0.015996
+
+ 1 2 4s 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.083755
+
+ 1 3 4px 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4py 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4pz 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+
+ 1 4 5px 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5py 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5pz 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+
+ 2 1 3dx2 0.450000 0.406941
+ 2 1 3dxy 0.450000 0.704842
+ 2 1 3dxz 0.450000 0.704842
+ 2 1 3dy2 0.450000 0.406941
+ 2 1 3dyz 0.450000 0.704842
+ 2 1 3dz2 0.450000 0.406941
+
+ Potential information for GTH-PADE-q4
+
+ Description: Goedecker-Teter-Hutter pseudopotential
+ Goedecker et al., PRB 54, 1703 (1996)
+ Hartwigsen et al., PRB 58, 3641 (1998)
+ Krack, TCA 114, 145 (2005)
+
+ Gaussian exponent of the core charge distribution: 2.582645
+ Electronic configuration (s p d ...): 2 2
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.440000 -7.336103
+
+ Parameters of the non-local part of the GTH pseudopotential:
+
+ l r(l) h(i,j,l)
+
+ 0 0.422738 5.906928 -1.261894
+ -1.261894 3.258196
+ 1 0.484278 2.727013
+
+
+ MOLECULE KIND INFORMATION
+
+
+ All atoms are their own molecule, skipping detailed information
+
+
+ TOTAL NUMBERS AND MAXIMUM NUMBERS
+
+ Total number of - Atomic kinds: 1
+ - Atoms: 8
+ - Shell sets: 16
+ - Shells: 40
+ - Primitive Cartesian functions: 40
+ - Cartesian basis functions: 112
+ - Spherical basis functions: 104
+
+ Maximum angular momentum of- Orbital basis functions: 2
+ - Local part of the GTH pseudopotential: 0
+ - Non-local part of the GTH pseudopotential: 2
+
+
+ MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
+
+ Atom Kind Element X Y Z Z(eff) Mass
+
+ 1 1 Si 14 0.000000 0.000000 0.000000 4.00 28.0855
+ 2 1 Si 14 0.000000 2.715349 2.715349 4.00 28.0855
+ 3 1 Si 14 2.715349 2.715349 0.000000 4.00 28.0855
+ 4 1 Si 14 2.715349 0.000000 2.715349 4.00 28.0855
+ 5 1 Si 14 4.073023 1.357674 4.073023 4.00 28.0855
+ 6 1 Si 14 1.357674 1.357674 1.357674 4.00 28.0855
+ 7 1 Si 14 1.357674 4.073023 4.073023 4.00 28.0855
+ 8 1 Si 14 4.073023 4.073023 1.357674 4.00 28.0855
+
+
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 300
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-07
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: BROYDEN_MIXING
+ charge density mixing in g-space
+ --------------------------------------------------------
+ No outer SCF
+
+ PW_GRID| Information for grid number 1
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 2
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 3
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 4
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 1
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 2
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 3
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 4
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE PARTICLES (ROWS)
+ Process row Number of particles Number of matrix rows
+ 0 8 -1
+ Sum 8 -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+ Process col Number of particles Number of matrix columns
+ 0 8 -1
+ Sum 8 -1
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Extrapolation method: initial_guess
+
+ Atomic guess: The first density matrix is obtained in terms of atomic orbitals
+ and electronic configurations assigned to each atomic kind
+
+ Guess for atomic kind: Si
+
+ Electronic structure
+ Total number of core electrons 10.00
+ Total number of valence electrons 4.00
+ Total number of electrons 14.00
+ Multiplicity not specified
+ S [ 2.00 2.00] 2.00
+ P [ 6.00] 2.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 0.191310 -3.618313869735
+ 2 0.731569E-01 -3.691159009622
+ 3 0.405574E-02 -3.699900512584
+ 4 0.328704E-02 -3.699908407293
+ 5 0.320845E-02 -3.699909118998
+ 6 0.316809E-02 -3.699909477757
+ 7 0.331859E-05 -3.699923449535
+ 8 0.110258E-06 -3.699923449550
+
+ Energy components [Hartree] Total Energy :: -3.699923449550
+ Band Energy :: -1.012729790251
+ Kinetic Energy :: 1.397012768229
+ Potential Energy :: -5.096936217779
+ Virial (-V/T) :: 3.648453567279
+ Core Energy :: -5.703543362687
+ XC Energy :: -0.980691562795
+ Coulomb Energy :: 2.984311475932
+ Total Pseudopotential Energy :: -7.145739758818
+ Local Pseudopotential Energy :: -7.987908627736
+ Nonlocal Pseudopotential Energy :: 0.842168868918
+ Confinement :: 0.451836279031
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 2.000 -0.378230 -10.292155
+
+ 1 1 2.000 -0.128135 -3.486734
+
+ Re-scaling the density matrix to get the right number of electrons
+ # Electrons Trace(P) Scaling factor
+ 32 31.129 1.028
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999982 0.0000000018
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000043
+ Total charge density g-space grids: -0.0000000043
+
+ 1 NoMix/Diag. 0.40E+00 0.8 0.75558724 -32.2320848878 -3.22E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999956 0.0000000044
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000017
+ Total charge density g-space grids: -0.0000000017
+
+ 2 Broy./Diag. 0.40E+00 1.4 0.05667976 -31.1418135481 1.09E+00
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999907 0.0000000093
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000033
+ Total charge density g-space grids: 0.0000000033
+
+ 3 Broy./Diag. 0.40E+00 1.3 0.09691469 -31.1974003416 -5.56E-02
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999897 0.0000000103
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000042
+ Total charge density g-space grids: 0.0000000042
+
+ 4 Broy./Diag. 0.40E+00 1.4 0.00245608 -31.3378474040 -1.40E-01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999888 0.0000000112
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ 5 Broy./Diag. 0.40E+00 1.4 0.00235460 -31.3009654398 3.69E-02
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999888 0.0000000112
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ 6 Broy./Diag. 0.40E+00 1.4 0.00007565 -31.2972158934 3.75E-03
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000050
+ Total charge density g-space grids: 0.0000000050
+
+ 7 Broy./Diag. 0.40E+00 1.4 0.00009004 -31.2977293749 -5.13E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ 8 Broy./Diag. 0.40E+00 1.4 0.00000186 -31.2978454163 -1.16E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ 9 Broy./Diag. 0.40E+00 1.4 0.00000252 -31.2978835492 -3.81E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ 10 Broy./Diag. 0.40E+00 1.4 5.6405E-09 -31.2978852054 -1.66E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858429706012
+ Hartree energy: 42.41172824581675
+ Exchange-correlation energy: -9.71425832315954
+
+ Total energy: -31.29788520535767
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811063
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Si 0.00000000 0.00000000 0.00000000
+ 2 1 Si 0.00000000 0.00000001 0.00000001
+ 3 1 Si 0.00000001 0.00000001 0.00000000
+ 4 1 Si 0.00000001 0.00000000 0.00000001
+ 5 1 Si -0.00000001 -0.00000001 -0.00000001
+ 6 1 Si -0.00000001 -0.00000001 -0.00000001
+ 7 1 Si -0.00000001 -0.00000001 -0.00000001
+ 8 1 Si -0.00000001 -0.00000001 -0.00000001
+ SUM OF ATOMIC FORCES -0.00000000 -0.00000000 -0.00000000 0.00000000
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 11 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 396 0 0.0
+ flops 13 x 13 x 16 2141568 0 0.0
+ flops total 2141568 0 0.0
+ marketing flops 3807232
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4516 cutoff [a.u.] 50.00
+ count for grid 3: 7804 cutoff [a.u.] 16.67
+ count for grid 4: 3048 cutoff [a.u.] 5.56
+ total gridlevel count : 15728
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 12 0.000 5. 0.21
+ MP_Allreduce 171 0.000 42. 37.27
+ MP_Sync 4 0.000
+ MP_Alltoall 183 0.000 15743. 10992.20
+ MP_Wait 264 0.000
+ MP_ISend 88 0.001 13472. 1474.84
+ MP_IRecv 88 0.000 13472. 12454.02
+ MP_Memory 264 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
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - 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 16.366 16.366
+ qs_forces 1 2.0 0.000 0.000 16.261 16.261
+ qs_energies_scf 1 3.0 0.000 0.000 14.562 14.562
+ scf_env_do_scf 1 4.0 0.000 0.000 13.643 13.643
+ scf_env_do_scf_inner_loop 10 5.0 0.001 0.001 13.643 13.643
+ rebuild_ks_matrix 11 6.7 0.000 0.000 8.995 8.995
+ qs_ks_build_kohn_sham_matrix 11 7.7 0.001 0.001 8.995 8.995
+ sum_up_and_integrate 11 8.7 0.004 0.004 8.711 8.711
+ integrate_v_rspace 11 9.7 8.583 8.583 8.707 8.707
+ qs_ks_update_qs_env 10 6.0 0.000 0.000 7.943 7.943
+ qs_rho_update_rho 11 6.0 0.000 0.000 5.934 5.934
+ calculate_rho_elec 11 7.0 5.683 5.683 5.934 5.934
+ qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 1.052 1.052
+ build_core_hamiltonian_matrix_ 1 3.0 0.000 0.000 0.646 0.646
+ init_scf_run 1 4.0 0.000 0.000 0.592 0.592
+ scf_env_initial_rho_setup 1 5.0 0.000 0.000 0.592 0.592
+ fft_wrap_pw1pw2 120 9.8 0.001 0.001 0.547 0.547
+ fft_wrap_pw1pw2_150 54 10.1 0.027 0.027 0.500 0.500
+ build_core_ppnl_forces 1 4.0 0.348 0.348 0.348 0.348
+ fft3d_s 121 11.7 0.339 0.339 0.348 0.348
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-02-04 10:13:54.586
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 30677
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/examples