diff --git a/parser/parser-cp2k/cp2kparser/generic/configurationreading.py b/parser/parser-cp2k/cp2kparser/generic/configurationreading.py
index 75e717ea7e6eb4d5f9c314eb709c35ace3de75e7..7e2b7ca7d6203c4c3e46f853edc59d15b248992d 100644
--- a/parser/parser-cp2k/cp2kparser/generic/configurationreading.py
+++ b/parser/parser-cp2k/cp2kparser/generic/configurationreading.py
@@ -8,32 +8,79 @@ logger = logging.getLogger("nomad")
#===============================================================================
-def iread(filename, index=None, file_format=None):
- """
+def iread(filename, file_format=None):
+ """Generator function that is used to read an atomic configuration file (MD
+ trajectory, geometry optimization, static snapshot) from a file one frame
+ at a time. Only the xyz positions are returned from the file, and no unit
+ conversion is done, so you have to be careful with units.
+
+ By using a generator pattern we can avoid loading the entire trajectory
+ file into memory. This function will instead load a chunk of the file into
+ memory (with MDTraj you can decide the chunk size, with ASE it seems to
+ always be one frame), and serve individual files from that chunk. Once the
+ frames in one chunk are iterated, the chunk will be garbage collected and
+ memory is freed.
+
+ Args:
+ filename: String for the file path.
+ file_format: String for the file format. If not given the format is
+ automatically detected from the extension.
+
+ Yields:
+ numpy array containing the atomic positions in one frame.
+
"""
- # Test if ASE can open the file
- ase_failed = False
+ # If file format is not explicitly stated, determine the format from the
+ # filename
if file_format is None:
- file_format = ase.io.formats.filetype(filename)
- try:
- io = ase.io.formats.get_ioformat(file_format)
- except ValueError:
- ase_failed = True
- else:
- # Return the positions in a numpy array instead of an ASE Atoms object
- generator = ase.io.iread(filename, index, file_format)
- for atoms in generator:
- pos = atoms.positions
- yield pos
-
- if ase_failed:
- if file_format == "dcd":
- with mdtraj.formats.DCDTrajectoryFile(filename, mode="r") as f:
+ file_format = filename.split(".")[-1]
+
+ # Try to open the file with MDTraj first. With a brief inspection it seems
+ # that MDTraj is better performance wise, because it can iteratively load a
+ # "chunk" of frames, and still serve the individual frames one by one. ASE
+ # on the other hand will iteratively read frames one by one (unnecessary
+ # IO).
+ mdtraj_chunk = 100 # How many frames MDTraj will load at once
+ mdtraj_failed = False
+
+ # Must use the low level MDTraj API to open files without topology.
+ class_format_map = {
+ "dcd": mdtraj.formats.DCDTrajectoryFile,
+ "xyz": mdtraj.formats.XYZTrajectoryFile,
+ "pdb": mdtraj.formats.PDBTrajectoryFile,
+ }
+ traj_class = class_format_map.get(file_format)
+ if traj_class is not None:
+ try:
+ with traj_class(filename, mode="r") as f:
empty = False
while not empty:
- (xyz, cell_len, cell_angle) = f.read(1)
- if len(xyz) == 0:
+ data = f.read(mdtraj_chunk)
+ if isinstance(data, tuple):
+ positions = data[0]
+ else:
+ positions = data
+ if len(positions) == 0:
empty = True
else:
- pos = xyz[0]
- yield pos
+ for pos in positions:
+ yield pos
+ except IOError:
+ logger.warning("MDTraj could not read the file '{}' with format '{}'. The contents might be malformed or wrong format used.".format(filename, file_format))
+ return
+ else:
+ mdtraj_failed = True
+
+ # If MDTraj didn't support the format, try ASE instead
+ if mdtraj_failed:
+ try:
+ io = ase.io.formats.get_ioformat(file_format)
+ except ValueError:
+ logger.error("MDTraj could not read the file '{}' with format '{}'. The contents might be malformed or wrong format used.".format(filename, file_format))
+ return
+ else:
+ # Return the positions in a numpy array instead of an ASE Atoms object
+ generator = ase.io.iread(filename, index, file_format)
+ for atoms in generator:
+ pos = atoms.positions
+ yield pos
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
index 9f6a579947aa1caf5091700db1ffdbcead9a7ece..e9b2d8e189b158c31ce602a925a878b09bb59674 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
@@ -41,20 +41,70 @@ class CP2KGeoOptParser(MainHierarchicalParser):
sections=["section_frame_sequence"],
subMatchers=[
SM( " *** CONJUGATE GRADIENTS ***".replace("*", "\*"),
- adHoc=self.adHoc_conjugate_gradient()
+ adHoc=self.adHoc_conjugate_gradient(),
+ otherMetaInfo=["geometry_optimization_method"]
),
- SM( " -------- Informations at step",
+ SM( " *** BFGS ***".replace("*", "\*"),
+ adHoc=self.adHoc_bfgs(),
+ otherMetaInfo=["geometry_optimization_method"]
+ ),
+ SM( " *** L-BFGS ***".replace("*", "\*"),
+ adHoc=self.adHoc_bfgs(),
+ otherMetaInfo=["geometry_optimization_method"]
+ ),
+ SM( "",
forwardMatch=True,
+ sections=["section_single_configuration_calculation", "section_system", "x_cp2k_section_geometry_optimization_information"],
+ subMatchers=[
+ self.cm.scf(),
+ SM( " -------- Informations at step"),
+ SM( " Optimization Method =\s+(?P<x_cp2k_optimization_method>{})".format(self.cm.regex_word)),
+ SM( " Total Energy =\s+(?P<x_cp2k_optimization_energy__hartree>{})".format(self.cm.regex_f),
+ otherMetaInfo=["frame_sequence_potential_energy"]
+ ),
+ ],
+ adHoc=self.adHoc_step()
+ ),
+ SM( " OPTIMIZATION STEP:",
name="geooptstep",
repeats=True,
sections=["section_single_configuration_calculation", "section_system"],
subMatchers=[
- SM( " -------- Informations at step",
+ SM( "",
+ forwardMatch=True,
sections=["x_cp2k_section_geometry_optimization_information"],
otherMetaInfo=[
"atom_positions",
],
subMatchers=[
+ SM( "",
+ forwardMatch=True,
+ endReStr=" *** MNBRACK - NUMBER OF ENERGY EVALUATIONS :\s+{}\s+***".replace("*", "\*").format(self.cm.regex_i),
+ subMatchers=[
+ SM(" SCF WAVEFUNCTION OPTIMIZATION",
+ forwardMatch=True,
+ adHoc=self.debug(),
+ repeats=True,
+ subMatchers=[
+ self.cm.scf(),
+ ]
+ )
+ ]
+ ),
+ SM( "",
+ forwardMatch=True,
+ endReStr=" *** BRENT - NUMBER OF ENERGY EVALUATIONS :\s+{}\s+***".replace("*", "\*").format(self.cm.regex_i),
+ subMatchers=[
+ SM(" SCF WAVEFUNCTION OPTIMIZATION",
+ forwardMatch=True,
+ repeats=True,
+ subMatchers=[
+ self.cm.scf(),
+ ]
+ )
+ ]
+ ),
+ SM( " -------- Informations at step"),
SM( " Optimization Method =\s+(?P<x_cp2k_optimization_method>{})".format(self.cm.regex_word)),
SM( " Total Energy =\s+(?P<x_cp2k_optimization_energy__hartree>{})".format(self.cm.regex_f),
otherMetaInfo=["frame_sequence_potential_energy"]
@@ -128,6 +178,7 @@ class CP2KGeoOptParser(MainHierarchicalParser):
def onClose_x_cp2k_section_geometry_optimization_information(self, backend, gIndex, section):
energy = section["x_cp2k_optimization_energy"][0]
+ # backend.addValue("energy_total", energy)
self.cache_service["frame_sequence_potential_energy"].append(energy)
def onClose_section_method(self, backend, gIndex, section):
@@ -167,11 +218,19 @@ class CP2KGeoOptParser(MainHierarchicalParser):
parser.backend.addValue("geometry_optimization_method", "conjugate_gradient")
return wrapper
+ def adHoc_bfgs(self):
+ """Called when conjugate gradient method is used.
+ """
+ def wrapper(parser):
+ parser.backend.addValue("geometry_optimization_method", "bfgs")
+ return wrapper
+
def adHoc_step(self):
"""Called when all the step information has been retrieved from the
output file. Here further information is gathered from external files.
"""
def wrapper(parser):
+ # print "STEP"
self.cache_service["number_of_frames_in_sequence"] += 1
# Get the next position from the trajectory file
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/bfgs/H2O-BFGS.Hessian b/test/unittests/cp2k_2.6.2/geo_opt/bfgs/H2O-BFGS.Hessian
new file mode 100644
index 0000000000000000000000000000000000000000..d94996453a5f6379b1bb7fed9dcd958af2aaa549
Binary files /dev/null and b/test/unittests/cp2k_2.6.2/geo_opt/bfgs/H2O-BFGS.Hessian differ
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/bfgs/H2O-pos-1.xyz b/test/unittests/cp2k_2.6.2/geo_opt/bfgs/H2O-pos-1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fe42e649ed43896b3fedc9704863f81371afb7c8
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/geo_opt/bfgs/H2O-pos-1.xyz
@@ -0,0 +1,175 @@
+ 3
+ i = 1, E = -17.1705629399
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4743227317 2.2119518827 11.3409419924
+ H 11.8467551292 1.6742807006 10.1768554175
+ 3
+ i = 2, E = -17.0909183389
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.5924764029 2.1950848767 11.4203237558
+ H 11.7106741967 1.8499552576 10.4268554175
+ 3
+ i = 3, E = -17.1274193985
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4482369359 2.2133669873 11.4616621265
+ H 11.4606741967 1.9798782219 10.6015506891
+ 3
+ i = 4, E = -17.0937574332
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.6982369359 2.1737334024 11.5767847876
+ H 11.4198139800 2.1307697166 10.8047560026
+ 3
+ i = 5, E = -17.1485876409
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.7821563642 2.3635027310 11.3776797418
+ H 11.3780224043 1.9011505428 10.8454337567
+ 3
+ i = 6, E = -17.0728891866
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.0321563642 2.3428044459 11.2972367708
+ H 11.2904428918 1.9829881537 10.7743888772
+ 3
+ i = 7, E = -17.1312811704
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.9582874729 2.5343526200 11.1646738017
+ H 11.3058153038 1.7329881537 10.8147761255
+ 3
+ i = 8, E = -17.0055707525
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.9207611285 2.7843526200 10.9746118417
+ H 11.4072946921 1.6483418095 10.9109449995
+ 3
+ i = 9, E = -17.1089089394
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.9582858279 2.5838862429 11.2030953006
+ H 11.3473488118 1.8983418095 10.9347187512
+ 3
+ i = 10, E = -17.1025059018
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.9699276332 2.3483995802 11.2136883558
+ H 11.4380272805 2.1483418095 10.8559349080
+ 3
+ i = 11, E = -17.1128269349
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.9926315944 2.1556445148 11.0624257355
+ H 11.6014797282 2.1684177603 10.6059349080
+ 3
+ i = 12, E = -17.1548669608
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.9968678537 1.9069043824 10.9126656618
+ H 11.8299661906 2.3529292090 10.3559349080
+ 3
+ i = 13, E = -17.0737712857
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.0928866303 1.8216627543 11.0297183438
+ H 11.8136905384 2.4578130397 10.1059349080
+ 3
+ i = 14, E = -17.0425443160
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.0198282444 1.6427948509 10.7797183438
+ H 12.0542780638 2.5548762324 10.0491402893
+ 3
+ i = 15, E = -17.0930810779
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.0873393282 1.7575690454 10.9512839088
+ H 11.8647019856 2.4233839307 10.0785305868
+ 3
+ i = 16, E = -17.1270239811
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1824208739 1.7605910589 11.1198682216
+ H 11.6609540604 2.1733839307 10.0490593748
+ 3
+ i = 17, E = -17.0430494567
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.2302285914 1.5413130629 11.0883188482
+ H 11.7428130253 2.1560119230 9.7990593748
+ 3
+ i = 18, E = -17.1147923888
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1631583265 1.6851992487 11.1048195707
+ H 11.7222180532 2.2051992102 9.9946856320
+ 3
+ i = 19, E = -17.1347647505
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.0918810798 1.8898708559 11.1594639000
+ H 11.6793556123 2.2820754874 10.2446856320
+ 3
+ i = 20, E = -17.0803403792
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1054244873 1.9555454696 11.2504193799
+ H 11.5830780535 2.1560395571 10.2835196303
+ 3
+ i = 21, E = -17.1281843148
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1221790003 1.8961898032 11.2603400171
+ H 11.5637907910 2.1133434743 10.3053702247
+ 3
+ i = 22, E = -17.1367413893
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1937474287 1.6461898032 11.3077992474
+ H 11.4752653369 1.9245680148 10.4064797301
+ 3
+ i = 23, E = -17.1162841940
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1943642566 1.5255837838 11.3565576970
+ H 11.4640642743 1.8156570137 10.4163898248
+ 3
+ i = 24, E = -17.1671682289
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1360287682 1.6114240815 11.3419374858
+ H 11.5205356492 1.8675502081 10.3956558266
+ 3
+ i = 25, E = -17.1789658272
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1532433353 1.6281130429 11.3217464498
+ H 11.5039563140 1.8808284007 10.3465110420
+ 3
+ i = 26, E = -17.1815493293
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1535616059 1.6182495677 11.3355554918
+ H 11.5023491407 1.8800190460 10.3622412361
+ 3
+ i = 27, E = -17.1832499791
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1519788472 1.6097861330 11.3435795587
+ H 11.5005777426 1.8759871209 10.3554242371
+ 3
+ i = 28, E = -17.1851259622
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1489462026 1.5996124325 11.3447827394
+ H 11.4952699712 1.8740983282 10.3513030680
+ 3
+ i = 29, E = -17.1888477638
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1462676213 1.5945603861 11.3446730252
+ H 11.4926394043 1.8875490857 10.3400885851
+ 3
+ i = 30, E = -17.1923610739
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1454342809 1.5681704207 11.3423884475
+ H 11.4919075787 1.8914956200 10.3416594178
+ 3
+ i = 31, E = -17.1964010617
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1466243711 1.5759100355 11.3341850017
+ H 11.5032973089 1.9093577891 10.3454090213
+ 3
+ i = 32, E = -17.1974875181
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1512060243 1.5754905689 11.3322062324
+ H 11.5118929878 1.9011719164 10.3489806303
+ 3
+ i = 33, E = -17.1975225393
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1509977713 1.5742251610 11.3327568225
+ H 11.5109348168 1.9025069451 10.3496947848
+ 3
+ i = 34, E = -17.1975226623
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1509282837 1.5743356843 11.3327493058
+ H 11.5109172053 1.9024589399 10.3496816980
+ 3
+ i = 35, E = -17.1975185135
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 13.1509282837 1.5743356843 11.3327493058
+ H 11.5109172053 1.9024589399 10.3496816980
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/bfgs/geo_opt.inp b/test/unittests/cp2k_2.6.2/geo_opt/bfgs/geo_opt.inp
new file mode 100644
index 0000000000000000000000000000000000000000..f2bdba8231ed988d653d182c311075e3c232e04a
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/geo_opt/bfgs/geo_opt.inp
@@ -0,0 +1,80 @@
+&GLOBAL
+ PROJECT H2O
+ RUN_TYPE GEO_OPT
+ PRINT_LEVEL MEDIUM
+&END GLOBAL
+&FORCE_EVAL
+ METHOD QS
+ &SUBSYS
+ &CELL
+ ABC 12.4138 12.4138 12.4138
+ &END CELL
+ &COORD
+ O 12.235322 1.376642 10.869880
+ H 12.415139 2.233125 11.257611
+ H 11.922476 1.573799 9.986994
+ &END COORD
+ &KIND H
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &END KIND
+ &KIND O
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q6
+ &END KIND
+ &END SUBSYS
+ &DFT
+ BASIS_SET_FILE_NAME ../../BASIS_SET
+ POTENTIAL_FILE_NAME ../../GTH_POTENTIALS
+ &QS
+ EPS_DEFAULT 1.0E-7
+ &END QS
+ &MGRID
+ CUTOFF 100
+ NGRIDS 4
+ REL_CUTOFF 30
+ &END MGRID
+ &SCF
+ SCF_GUESS ATOMIC
+ EPS_SCF 1.0E-05
+ MAX_SCF 200
+ &DIAGONALIZATION T
+ ALGORITHM STANDARD
+ &END DIAGONALIZATION
+ &MIXING T
+ ALPHA 0.5
+ METHOD PULAY_MIXING
+ NPULAY 5
+ &END MIXING
+ &PRINT
+ &RESTART OFF
+ &END RESTART
+ &END PRINT
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+&END FORCE_EVAL
+&MOTION
+ &GEO_OPT
+ TYPE MINIMIZATION
+ MAX_DR 1.0E-03
+ MAX_FORCE 1.0E-03
+ RMS_DR 1.0E-03
+ RMS_FORCE 1.0E-03
+ MAX_ITER 200
+ OPTIMIZER BFGS
+ &CG
+ MAX_STEEP_STEPS 0
+ RESTART_LIMIT 9.0E-01
+ &END CG
+ &END GEO_OPT
+ &CONSTRAINT
+ &FIXED_ATOMS
+ COMPONENTS_TO_FIX XYZ
+ LIST 1
+ &END FIXED_ATOMS
+ &END CONSTRAINT
+&END MOTION
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/bfgs/unittest.out b/test/unittests/cp2k_2.6.2/geo_opt/bfgs/unittest.out
new file mode 100644
index 0000000000000000000000000000000000000000..7f656079d616dc125ca90a6dbee026eb41c5d2a5
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/geo_opt/bfgs/unittest.out
@@ -0,0 +1,7984 @@
+ 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 2016-05-31 12:13:20.080
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 8185
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/geo_opt/bfgs
+
+ 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 geo_opt.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 H2O
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type GEO_OPT
+ 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 8070360 8070360 8070360 8070360
+ MEMORY| MemFree 2879820 2879820 2879820 2879820
+ MEMORY| Buffers 891260 891260 891260 891260
+ MEMORY| Cached 1913832 1913832 1913832 1913832
+ MEMORY| Slab 469764 469764 469764 469764
+ MEMORY| SReclaimable 431648 431648 431648 431648
+ MEMORY| MemLikelyFree 6116560 6116560 6116560 6116560
+
+
+ *** 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]: 1912.997
+ CELL_TOP| Vector a [angstrom 12.414 0.000 0.000 |a| = 12.414
+ CELL_TOP| Vector b [angstrom 0.000 12.414 0.000 |b| = 12.414
+ CELL_TOP| Vector c [angstrom 0.000 0.000 12.414 |c| = 12.414
+ 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]: 1912.997
+ CELL| Vector a [angstrom]: 12.414 0.000 0.000 |a| = 12.414
+ CELL| Vector b [angstrom]: 0.000 12.414 0.000 |b| = 12.414
+ CELL| Vector c [angstrom]: 0.000 0.000 12.414 |c| = 12.414
+ 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]: 1912.997
+ CELL_REF| Vector a [angstrom 12.414 0.000 0.000 |a| = 12.414
+ CELL_REF| Vector b [angstrom 0.000 12.414 0.000 |b| = 12.414
+ CELL_REF| Vector c [angstrom 0.000 0.000 12.414 |c| = 12.414
+ 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.]: 50.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level 50.0
+ QS| 2) grid level 16.7
+ QS| 3) grid level 5.6
+ QS| 4) grid level 1.9
+ QS| Grid level progression factor: 3.0
+ QS| Relative density cutoff [a.u.]: 15.0
+ QS| Consistent realspace mapping and integration
+ QS| Interaction thresholds: eps_pgf_orb: 3.2E-04
+ QS| eps_filter_matrix: 0.0E+00
+ QS| eps_core_charge: 1.0E-09
+ QS| eps_rho_gspace: 1.0E-07
+ QS| eps_rho_rspace: 1.0E-07
+ QS| eps_gvg_rspace: 3.2E-04
+ QS| eps_ppl: 1.0E-02
+ QS| eps_ppnl: 3.2E-06
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: O Number of atoms: 1
+
+ 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 2s 8.304404 0.526521
+ 2.457945 -0.055011
+ 0.759736 -0.404341
+ 0.213639 -0.086026
+
+ 1 2 3s 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.223960
+
+ 1 3 3px 8.304404 -2.000758
+ 2.457945 -1.321077
+ 0.759736 -0.480331
+ 0.213639 -0.078647
+ 1 3 3py 8.304404 -2.000758
+ 2.457945 -1.321077
+ 0.759736 -0.480331
+ 0.213639 -0.078647
+ 1 3 3pz 8.304404 -2.000758
+ 2.457945 -1.321077
+ 0.759736 -0.480331
+ 0.213639 -0.078647
+
+ 1 4 4px 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.207033
+ 1 4 4py 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.207033
+ 1 4 4pz 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.207033
+
+ 2 1 3dx2 0.800000 1.113825
+ 2 1 3dxy 0.800000 1.929201
+ 2 1 3dxz 0.800000 1.929201
+ 2 1 3dy2 0.800000 1.113825
+ 2 1 3dyz 0.800000 1.929201
+ 2 1 3dz2 0.800000 1.113825
+
+ Potential information for GTH-PADE-q6
+
+ 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: 8.154466
+ Electronic configuration (s p d ...): 2 4
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.247621 -16.580318 2.395701
+
+ Parameters of the non-local part of the GTH pseudopotential:
+
+ l r(l) h(i,j,l)
+
+ 0 0.221786 18.266917
+ 1 0.256829
+
+ 2. Atomic kind: H Number of atoms: 2
+
+ Orbital Basis Set DZVP-GTH-PADE
+
+ Number of orbital shell sets: 2
+ Number of orbital shells: 3
+ Number of primitive Cartesian functions: 5
+ Number of Cartesian basis functions: 5
+ Number of spherical basis functions: 5
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 1s 8.374435 -0.083834
+ 1.805868 -0.155208
+ 0.485253 -0.104875
+ 0.165824 -0.128813
+
+ 1 2 2s 8.374435 0.000000
+ 1.805868 0.000000
+ 0.485253 0.000000
+ 0.165824 0.185202
+
+ 2 1 2px 0.700000 0.912668
+ 2 1 2py 0.700000 0.912668
+ 2 1 2pz 0.700000 0.912668
+
+ Potential information for GTH-PADE-q1
+
+ 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: 12.500000
+ Electronic configuration (s p d ...): 1
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.200000 -4.180237 0.725075
+
+
+ MOLECULE KIND INFORMATION
+
+
+ All atoms are their own molecule, skipping detailed information
+
+
+ TOTAL NUMBERS AND MAXIMUM NUMBERS
+
+ Total number of - Atomic kinds: 2
+ - Atoms: 3
+ - Shell sets: 6
+ - Shells: 11
+ - Primitive Cartesian functions: 15
+ - Cartesian basis functions: 24
+ - Spherical basis functions: 23
+
+ Maximum angular momentum of- Orbital basis functions: 2
+ - Local part of the GTH pseudopotential: 2
+ - Non-local part of the GTH pseudopotential: 0
+
+
+ MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
+
+ Atom Kind Element X Y Z Z(eff) Mass
+
+ 1 1 O 8 12.235322 1.376642 10.869880 6.00 15.9994
+ 2 2 H 1 12.415139 2.233125 11.257611 1.00 1.0079
+ 3 2 H 1 11.922476 1.573799 9.986994 1.00 1.0079
+
+
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 200
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-05
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: PULAY_MIXING
+ charge density mixing in g-space
+ --------------------------------------------------------
+ No outer SCF
+
+ PW_GRID| Information for grid number 1
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -37 37 Points: 75
+ PW_GRID| Bounds 2 -37 37 Points: 75
+ PW_GRID| Bounds 3 -37 37 Points: 75
+ PW_GRID| Volume element (a.u.^3) 0.3060E-01 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 2
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -22 22 Points: 45
+ PW_GRID| Bounds 2 -22 22 Points: 45
+ PW_GRID| Bounds 3 -22 22 Points: 45
+ PW_GRID| Volume element (a.u.^3) 0.1417 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 3
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -12 12 Points: 25
+ PW_GRID| Bounds 2 -12 12 Points: 25
+ PW_GRID| Bounds 3 -12 12 Points: 25
+ PW_GRID| Volume element (a.u.^3) 0.8262 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 4
+ PW_GRID| Cutoff [a.u.] 1.9
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -7 7 Points: 15
+ PW_GRID| Bounds 2 -7 7 Points: 15
+ PW_GRID| Bounds 3 -7 7 Points: 15
+ PW_GRID| Volume element (a.u.^3) 3.825 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 1
+ RS_GRID| Bounds 1 -37 37 Points: 75
+ RS_GRID| Bounds 2 -37 37 Points: 75
+ RS_GRID| Bounds 3 -37 37 Points: 75
+
+ RS_GRID| Information for grid number 2
+ RS_GRID| Bounds 1 -22 22 Points: 45
+ RS_GRID| Bounds 2 -22 22 Points: 45
+ RS_GRID| Bounds 3 -22 22 Points: 45
+
+ RS_GRID| Information for grid number 3
+ RS_GRID| Bounds 1 -12 12 Points: 25
+ RS_GRID| Bounds 2 -12 12 Points: 25
+ RS_GRID| Bounds 3 -12 12 Points: 25
+
+ RS_GRID| Information for grid number 4
+ RS_GRID| Bounds 1 -7 7 Points: 15
+ RS_GRID| Bounds 2 -7 7 Points: 15
+ RS_GRID| Bounds 3 -7 7 Points: 15
+
+ DISTRIBUTION OF THE PARTICLES (ROWS)
+ Process row Number of particles Number of matrix rows
+ 0 3 -1
+ Sum 3 -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+ Process col Number of particles Number of matrix columns
+ 0 3 -1
+ Sum 3 -1
+
+ *******************************************************************************
+ *** STARTING GEOMETRY OPTIMIZATION ***
+ *** BFGS ***
+ *******************************************************************************
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Extrapolation method: initial_guess
+
+ 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: O
+
+ Electronic structure
+ Total number of core electrons 2.00
+ Total number of valence electrons 6.00
+ Total number of electrons 8.00
+ Multiplicity not specified
+ S [ 2.00] 2.00
+ P 4.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 1.68085 -14.857481728656
+ 2 2.15642 -14.936142370053
+ 3 0.890654E-01 -15.701381433081
+ 4 0.300038E-02 -15.702655347039
+ 5 0.124050E-02 -15.702656532555
+ 6 0.771851E-03 -15.702656682204
+ 7 0.254544E-04 -15.702656776553
+ 8 0.154783E-06 -15.702656776662
+
+ Energy components [Hartree] Total Energy :: -15.702656776662
+ Band Energy :: -2.982159100248
+ Kinetic Energy :: 11.942300538966
+ Potential Energy :: -27.644957315628
+ Virial (-V/T) :: 2.314877039430
+ Core Energy :: -26.240316547129
+ XC Energy :: -3.168822356033
+ Coulomb Energy :: 13.706482126500
+ Total Pseudopotential Energy :: -38.217120617695
+ Local Pseudopotential Energy :: -39.522374145046
+ Nonlocal Pseudopotential Energy :: 1.305253527351
+ Confinement :: 0.345035316001
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 2.000 -0.854038 -23.239548
+
+ 1 1 4.000 -0.318521 -8.667395
+
+
+ Guess for atomic kind: H
+
+ Electronic structure
+ Total number of core electrons 0.00
+ Total number of valence electrons 1.00
+ Total number of electrons 1.00
+ Multiplicity not specified
+ S 1.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 0.316011E-02 -0.422390558413
+ 2 0.333152E-03 -0.422399635530
+ 3 0.114302E-06 -0.422399737491
+
+ Energy components [Hartree] Total Energy :: -0.422399737491
+ Band Energy :: -0.193019372217
+ Kinetic Energy :: 0.475009752129
+ Potential Energy :: -0.897409489620
+ Virial (-V/T) :: 1.889244348347
+ Core Energy :: -0.478923189740
+ XC Energy :: -0.248206713182
+ Coulomb Energy :: 0.304730165431
+ Total Pseudopotential Energy :: -0.971460622099
+ Local Pseudopotential Energy :: -0.971460622099
+ Nonlocal Pseudopotential Energy :: 0.000000000000
+ Confinement :: 0.175276802303
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 1.000 -0.193019 -5.252324
+
+ Re-scaling the density matrix to get the right number of electrons
+ # Electrons Trace(P) Scaling factor
+ 8 8.000 1.000
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000036792 -0.0000036792
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0002780384
+ Total charge density g-space grids: 0.0002780384
+
+ 1 NoMix/Diag. 0.50E+00 0.1 1.13047649 -17.0019631348 -1.70E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998887767 0.0001112233
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0003929409
+ Total charge density g-space grids: 0.0003929409
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.38473426 -15.9278802655 1.07E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997670154 0.0002329846
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005147022
+ Total charge density g-space grids: 0.0005147022
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.07793383 -17.4323706972 -1.50E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997731213 0.0002268787
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005085963
+ Total charge density g-space grids: 0.0005085963
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00860113 -17.1491094344 2.83E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997706989 0.0002293011
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005110188
+ Total charge density g-space grids: 0.0005110188
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00397228 -17.1763539146 -2.72E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997705264 0.0002294736
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005111912
+ Total charge density g-space grids: 0.0005111912
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00118787 -17.1538069467 2.25E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997700852 0.0002299148
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005116324
+ Total charge density g-space grids: 0.0005116324
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00058182 -17.1500462631 3.76E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697568 0.0002302432
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005119608
+ Total charge density g-space grids: 0.0005119608
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00051741 -17.1497234460 3.23E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696752 0.0002303248
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005120424
+ Total charge density g-space grids: 0.0005120424
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00020949 -17.1488945472 8.29E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696145 0.0002303855
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121031
+ Total charge density g-space grids: 0.0005121031
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00007913 -17.1490319035 -1.37E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696054 0.0002303946
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121122
+ Total charge density g-space grids: 0.0005121122
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00003440 -17.1488486191 1.83E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997695916 0.0002304084
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121260
+ Total charge density g-space grids: 0.0005121260
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00001646 -17.1488818860 -3.33E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997695897 0.0002304103
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121279
+ Total charge density g-space grids: 0.0005121279
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.00000459 -17.1488284649 5.34E-05
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -7.9997695897 0.0002304103
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121279
+ Total charge density g-space grids: 0.0005121279
+
+ Overlap energy of the core charge distribution: 0.00000008790619
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.86724943365228
+ Hartree energy: 17.95658455742420
+ Exchange-correlation energy: -4.13977199794821
+
+ Total energy: -17.14882846488038
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.650970 -0.650970
+ 2 H 2 0.676279 0.323721
+ 3 H 2 0.672752 0.327248
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.557 -0.557
+ 2 H 2 1.000 0.722 0.278
+ 3 H 2 1.000 0.721 0.279
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997695888 0.0002304112
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121288
+ Total charge density g-space grids: 0.0005121288
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.148823763526391
+
+
+ -------- Informations at step = 0 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1488237635
+ Used time = 2.391
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 1
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 0
+
+ B(1) = 1.000000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997649822 0.0002350178
+ Core density on regular grids: 7.9978404248 -0.0021595752
+ Total charge density on r-space grids: -0.0019245574
+ Total charge density g-space grids: -0.0019245574
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.26543273 -17.1602013078 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998012261 0.0001987739
+ Core density on regular grids: 7.9978404248 -0.0021595752
+ Total charge density on r-space grids: -0.0019608013
+ Total charge density g-space grids: -0.0019608013
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.03680192 -17.0425906842 1.18E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998334925 0.0001665075
+ Core density on regular grids: 7.9978404248 -0.0021595752
+ Total charge density on r-space grids: -0.0019930677
+ Total charge density g-space grids: -0.0019930677
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.02322710 -17.1766317918 -1.34E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998313962 0.0001686038
+ Core density on regular grids: 7.9978404248 -0.0021595752
+ Total charge density on r-space grids: -0.0019909714
+ Total charge density g-space grids: -0.0019909714
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00911545 -17.1383851214 3.82E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998316529 0.0001683471
+ Core density on regular grids: 7.9978404248 -0.0021595752
+ Total charge density on r-space grids: -0.0019912281
+ Total charge density g-space grids: -0.0019912281
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00079137 -17.1727977004 -3.44E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998316323 0.0001683677
+ Core density on regular grids: 7.9978404248 -0.0021595752
+ Total charge density on r-space grids: -0.0019912075
+ Total charge density g-space grids: -0.0019912075
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00021021 -17.1708886016 1.91E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998316289 0.0001683711
+ Core density on regular grids: 7.9978404248 -0.0021595752
+ Total charge density on r-space grids: -0.0019912041
+ Total charge density g-space grids: -0.0019912041
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00007313 -17.1706065566 2.82E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998316301 0.0001683699
+ Core density on regular grids: 7.9978404248 -0.0021595752
+ Total charge density on r-space grids: -0.0019912052
+ Total charge density g-space grids: -0.0019912052
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00003916 -17.1705513322 5.52E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998316274 0.0001683726
+ Core density on regular grids: 7.9978404248 -0.0021595752
+ Total charge density on r-space grids: -0.0019912026
+ Total charge density g-space grids: -0.0019912026
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002439 -17.1705474453 3.89E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998316276 0.0001683724
+ Core density on regular grids: 7.9978404248 -0.0021595752
+ Total charge density on r-space grids: -0.0019912028
+ Total charge density g-space grids: -0.0019912028
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000723 -17.1705462579 1.19E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9998316276 0.0001683724
+ Core density on regular grids: 7.9978404248 -0.0021595752
+ Total charge density on r-space grids: -0.0019912028
+ Total charge density g-space grids: -0.0019912028
+
+ Overlap energy of the core charge distribution: 0.00000178272142
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 13.03096678451514
+ Hartree energy: 17.81270810157106
+ Exchange-correlation energy: -4.18133238076449
+
+ Total energy: -17.17054625787171
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.639447 -0.639447
+ 2 H 2 0.682366 0.317634
+ 3 H 2 0.678187 0.321813
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.539 -0.539
+ 2 H 2 1.000 0.711 0.289
+ 3 H 2 1.000 0.750 0.250
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998316276 0.0001683724
+ Core density on regular grids: 7.9978404248 -0.0021595752
+ Total charge density on r-space grids: -0.0019912028
+ Total charge density g-space grids: -0.0019912028
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.170562939934371
+
+
+ -------- Informations at step = 1 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1705629399
+ Real energy change = -0.0217391764
+ Predicted change in energy = -0.0290120846
+ Scaling factor = 0.0000000000
+ Step size = 0.3587860823
+ Trust radius = 0.4724315332
+ Decrease in energy = YES
+ Used time = 1.800
+
+ Convergence check :
+ Max. step size = 0.3587860823
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.1578202927
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.1905363788
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1217401491
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 2
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.04001
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 0
+
+ B(1) = 2.000000
+ B(2) = -1.000000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000200176 -0.0000200176
+ Core density on regular grids: 8.0020374438 0.0020374438
+ Total charge density on r-space grids: 0.0020174262
+ Total charge density g-space grids: 0.0020174262
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.30734479 -17.0814652576 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9999963904 0.0000036096
+ Core density on regular grids: 8.0020374438 0.0020374438
+ Total charge density on r-space grids: 0.0020410534
+ Total charge density g-space grids: 0.0020410534
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.05558828 -17.2450409688 -1.64E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9999768685 0.0000231315
+ Core density on regular grids: 8.0020374438 0.0020374438
+ Total charge density on r-space grids: 0.0020605754
+ Total charge density g-space grids: 0.0020605754
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.02297701 -17.0598066662 1.85E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9999789494 0.0000210506
+ Core density on regular grids: 8.0020374438 0.0020374438
+ Total charge density on r-space grids: 0.0020584944
+ Total charge density g-space grids: 0.0020584944
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00691951 -17.1091877110 -4.94E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9999784875 0.0000215125
+ Core density on regular grids: 8.0020374438 0.0020374438
+ Total charge density on r-space grids: 0.0020589563
+ Total charge density g-space grids: 0.0020589563
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00084259 -17.0885489414 2.06E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9999785250 0.0000214750
+ Core density on regular grids: 8.0020374438 0.0020374438
+ Total charge density on r-space grids: 0.0020589188
+ Total charge density g-space grids: 0.0020589188
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00012057 -17.0903993599 -1.85E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9999785383 0.0000214617
+ Core density on regular grids: 8.0020374438 0.0020374438
+ Total charge density on r-space grids: 0.0020589055
+ Total charge density g-space grids: 0.0020589055
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00003950 -17.0908160073 -4.17E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9999785432 0.0000214568
+ Core density on regular grids: 8.0020374438 0.0020374438
+ Total charge density on r-space grids: 0.0020589006
+ Total charge density g-space grids: 0.0020589006
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00001829 -17.0909145152 -9.85E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9999785546 0.0000214454
+ Core density on regular grids: 8.0020374438 0.0020374438
+ Total charge density on r-space grids: 0.0020588892
+ Total charge density g-space grids: 0.0020588892
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002039 -17.0909183502 -3.84E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9999785564 0.0000214436
+ Core density on regular grids: 8.0020374438 0.0020374438
+ Total charge density on r-space grids: 0.0020588874
+ Total charge density g-space grids: 0.0020588874
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00001099 -17.0909423928 -2.40E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9999785576 0.0000214424
+ Core density on regular grids: 8.0020374438 0.0020374438
+ Total charge density on r-space grids: 0.0020588862
+ Total charge density g-space grids: 0.0020588862
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000381 -17.0909128182 2.96E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9999785576 0.0000214424
+ Core density on regular grids: 8.0020374438 0.0020374438
+ Total charge density on r-space grids: 0.0020588862
+ Total charge density g-space grids: 0.0020588862
+
+ Overlap energy of the core charge distribution: 0.00000280712474
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.98909030271759
+ Hartree energy: 17.91998725613453
+ Exchange-correlation energy: -4.16710263821790
+
+ Total energy: -17.09091281815588
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.599376 -0.599376
+ 2 H 2 0.705574 0.294426
+ 3 H 2 0.695050 0.304950
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.531 -0.531
+ 2 H 2 1.000 0.707 0.293
+ 3 H 2 1.000 0.762 0.238
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9999785580 0.0000214420
+ Core density on regular grids: 8.0020374438 0.0020374438
+ Total charge density on r-space grids: 0.0020588858
+ Total charge density g-space grids: 0.0020588858
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.090918338927164
+
+
+ -------- Informations at step = 2 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.0909183389
+ Real energy change = 0.0796446010
+ Predicted change in energy = -0.0712723635
+ Scaling factor = 0.0400129839
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 2.014
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2292260392
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.3699936172
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1771455339
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 3
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.00026
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 1
+
+ B(1) = 2.500000
+ B(2) = -2.000000
+ B(3) = 0.500000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000715318 -0.0000715318
+ Core density on regular grids: 8.0009718642 0.0009718642
+ Total charge density on r-space grids: 0.0009003323
+ Total charge density g-space grids: 0.0009003323
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.66723466 -17.0949539104 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000516911 -0.0000516911
+ Core density on regular grids: 8.0009718642 0.0009718642
+ Total charge density on r-space grids: 0.0009201730
+ Total charge density g-space grids: 0.0009201730
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.08531625 -17.1079033260 -1.29E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000433315 -0.0000433315
+ Core density on regular grids: 8.0009718642 0.0009718642
+ Total charge density on r-space grids: 0.0009285327
+ Total charge density g-space grids: 0.0009285327
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.03828991 -17.1099958000 -2.09E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000464511 -0.0000464511
+ Core density on regular grids: 8.0009718642 0.0009718642
+ Total charge density on r-space grids: 0.0009254130
+ Total charge density g-space grids: 0.0009254130
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.03049863 -16.9984390678 1.12E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000451535 -0.0000451535
+ Core density on regular grids: 8.0009718642 0.0009718642
+ Total charge density on r-space grids: 0.0009267107
+ Total charge density g-space grids: 0.0009267107
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00135383 -17.1331234138 -1.35E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000452803 -0.0000452803
+ Core density on regular grids: 8.0009718642 0.0009718642
+ Total charge density on r-space grids: 0.0009265839
+ Total charge density g-space grids: 0.0009265839
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00040590 -17.1273909140 5.73E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000452404 -0.0000452404
+ Core density on regular grids: 8.0009718642 0.0009718642
+ Total charge density on r-space grids: 0.0009266238
+ Total charge density g-space grids: 0.0009266238
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00004754 -17.1275703107 -1.79E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000452281 -0.0000452281
+ Core density on regular grids: 8.0009718642 0.0009718642
+ Total charge density on r-space grids: 0.0009266361
+ Total charge density g-space grids: 0.0009266361
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00010802 -17.1275017932 6.85E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000452204 -0.0000452204
+ Core density on regular grids: 8.0009718642 0.0009718642
+ Total charge density on r-space grids: 0.0009266437
+ Total charge density g-space grids: 0.0009266437
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002073 -17.1274510034 5.08E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000452157 -0.0000452157
+ Core density on regular grids: 8.0009718642 0.0009718642
+ Total charge density on r-space grids: 0.0009266484
+ Total charge density g-space grids: 0.0009266484
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00002745 -17.1274058713 4.51E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000452103 -0.0000452103
+ Core density on regular grids: 8.0009718642 0.0009718642
+ Total charge density on r-space grids: 0.0009266539
+ Total charge density g-space grids: 0.0009266539
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000938 -17.1274597572 -5.39E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -8.0000452103 -0.0000452103
+ Core density on regular grids: 8.0009718642 0.0009718642
+ Total charge density on r-space grids: 0.0009266539
+ Total charge density g-space grids: 0.0009266539
+
+ Overlap energy of the core charge distribution: 0.00000000628988
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.65595998946919
+ Hartree energy: 18.12641709635516
+ Exchange-correlation energy: -4.07694630335847
+
+ Total energy: -17.12745975715908
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.571559 -0.571559
+ 2 H 2 0.704236 0.295764
+ 3 H 2 0.724205 0.275795
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.538 -0.538
+ 2 H 2 1.000 0.724 0.276
+ 3 H 2 1.000 0.738 0.262
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000452116 -0.0000452116
+ Core density on regular grids: 8.0009718642 0.0009718642
+ Total charge density on r-space grids: 0.0009266526
+ Total charge density g-space grids: 0.0009266526
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.127419398524218
+
+
+ -------- Informations at step = 3 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1274193985
+ Real energy change = -0.0365010596
+ Predicted change in energy = -0.2793268325
+ Scaling factor = 0.0002636219
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 2.073
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2295034460
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2215878897
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1308415706
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 4
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.18410
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 2
+
+ B(1) = 2.800000
+ B(2) = -2.800000
+ B(3) = 1.200000
+ B(4) = -0.200000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000875651 -0.0000875651
+ Core density on regular grids: 8.0018324205 0.0018324205
+ Total charge density on r-space grids: 0.0017448554
+ Total charge density g-space grids: 0.0017448554
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.56599129 -17.0280837433 -1.70E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001169287 -0.0001169287
+ Core density on regular grids: 8.0018324205 0.0018324205
+ Total charge density on r-space grids: 0.0017154918
+ Total charge density g-space grids: 0.0017154918
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.13843923 -16.7505618555 2.78E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001378717 -0.0001378717
+ Core density on regular grids: 8.0018324205 0.0018324205
+ Total charge density on r-space grids: 0.0016945487
+ Total charge density g-space grids: 0.0016945487
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.07002501 -17.2512447833 -5.01E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001295304 -0.0001295304
+ Core density on regular grids: 8.0018324205 0.0018324205
+ Total charge density on r-space grids: 0.0017028901
+ Total charge density g-space grids: 0.0017028901
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.02438247 -17.0188027338 2.32E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001312679 -0.0001312679
+ Core density on regular grids: 8.0018324205 0.0018324205
+ Total charge density on r-space grids: 0.0017011526
+ Total charge density g-space grids: 0.0017011526
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00265504 -17.1022269223 -8.34E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001311022 -0.0001311022
+ Core density on regular grids: 8.0018324205 0.0018324205
+ Total charge density on r-space grids: 0.0017013183
+ Total charge density g-space grids: 0.0017013183
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00129644 -17.0965622730 5.66E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001311097 -0.0001311097
+ Core density on regular grids: 8.0018324205 0.0018324205
+ Total charge density on r-space grids: 0.0017013108
+ Total charge density g-space grids: 0.0017013108
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00025351 -17.0942748398 2.29E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001311185 -0.0001311185
+ Core density on regular grids: 8.0018324205 0.0018324205
+ Total charge density on r-space grids: 0.0017013019
+ Total charge density g-space grids: 0.0017013019
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00014974 -17.0937150023 5.60E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001311177 -0.0001311177
+ Core density on regular grids: 8.0018324205 0.0018324205
+ Total charge density on r-space grids: 0.0017013028
+ Total charge density g-space grids: 0.0017013028
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00011786 -17.0938250396 -1.10E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001311190 -0.0001311190
+ Core density on regular grids: 8.0018324205 0.0018324205
+ Total charge density on r-space grids: 0.0017013014
+ Total charge density g-space grids: 0.0017013014
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00004931 -17.0936766677 1.48E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001311216 -0.0001311216
+ Core density on regular grids: 8.0018324205 0.0018324205
+ Total charge density on r-space grids: 0.0017012989
+ Total charge density g-space grids: 0.0017012989
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00001998 -17.0937940027 -1.17E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001311205 -0.0001311205
+ Core density on regular grids: 8.0018324205 0.0018324205
+ Total charge density on r-space grids: 0.0017013000
+ Total charge density g-space grids: 0.0017013000
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00001056 -17.0937528229 4.12E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001311213 -0.0001311213
+ Core density on regular grids: 8.0018324205 0.0018324205
+ Total charge density on r-space grids: 0.0017012992
+ Total charge density g-space grids: 0.0017012992
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.00000347 -17.0937690627 -1.62E-05
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -8.0001311213 -0.0001311213
+ Core density on regular grids: 8.0018324205 0.0018324205
+ Total charge density on r-space grids: 0.0017012992
+ Total charge density g-space grids: 0.0017012992
+
+ Overlap energy of the core charge distribution: 0.00000000012746
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.41684784817230
+ Hartree energy: 18.32259386114238
+ Exchange-correlation energy: -4.00032022620551
+
+ Total energy: -17.09376906267821
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.549361 -0.549361
+ 2 H 2 0.720374 0.279626
+ 3 H 2 0.730265 0.269735
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.542 -0.542
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.734 0.266
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001311208 -0.0001311208
+ Core density on regular grids: 8.0018324205 0.0018324205
+ Total charge density on r-space grids: 0.0017012997
+ Total charge density g-space grids: 0.0017012997
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.093757433190866
+
+
+ -------- Informations at step = 4 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.0937574332
+ Real energy change = 0.0336619653
+ Predicted change in energy = -0.1080270872
+ Scaling factor = 0.1841049049
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 2.319
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2382473033
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2279197823
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1356298218
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 5
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002898670 -0.0002898670
+ Core density on regular grids: 7.9986708414 -0.0013291586
+ Total charge density on r-space grids: -0.0016190256
+ Total charge density g-space grids: -0.0016190256
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.69694671 -17.0665958858 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002261617 -0.0002261617
+ Core density on regular grids: 7.9986708414 -0.0013291586
+ Total charge density on r-space grids: -0.0015553203
+ Total charge density g-space grids: -0.0015553203
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.10134499 -17.0566612165 9.93E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001645851 -0.0001645851
+ Core density on regular grids: 7.9986708414 -0.0013291586
+ Total charge density on r-space grids: -0.0014937437
+ Total charge density g-space grids: -0.0014937437
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.07554763 -17.1500853253 -9.34E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001703105 -0.0001703105
+ Core density on regular grids: 7.9986708414 -0.0013291586
+ Total charge density on r-space grids: -0.0014994691
+ Total charge density g-space grids: -0.0014994691
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.04066238 -16.9973250491 1.53E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001704533 -0.0001704533
+ Core density on regular grids: 7.9986708414 -0.0013291586
+ Total charge density on r-space grids: -0.0014996119
+ Total charge density g-space grids: -0.0014996119
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00257311 -17.1611571820 -1.64E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001705119 -0.0001705119
+ Core density on regular grids: 7.9986708414 -0.0013291586
+ Total charge density on r-space grids: -0.0014996705
+ Total charge density g-space grids: -0.0014996705
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00052012 -17.1511188148 1.00E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001704790 -0.0001704790
+ Core density on regular grids: 7.9986708414 -0.0013291586
+ Total charge density on r-space grids: -0.0014996377
+ Total charge density g-space grids: -0.0014996377
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00016855 -17.1493051008 1.81E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001704936 -0.0001704936
+ Core density on regular grids: 7.9986708414 -0.0013291586
+ Total charge density on r-space grids: -0.0014996522
+ Total charge density g-space grids: -0.0014996522
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00014321 -17.1487270614 5.78E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001704818 -0.0001704818
+ Core density on regular grids: 7.9986708414 -0.0013291586
+ Total charge density on r-space grids: -0.0014996404
+ Total charge density g-space grids: -0.0014996404
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00005053 -17.1486492630 7.78E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001704836 -0.0001704836
+ Core density on regular grids: 7.9986708414 -0.0013291586
+ Total charge density on r-space grids: -0.0014996422
+ Total charge density g-space grids: -0.0014996422
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00003368 -17.1485556549 9.36E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001704805 -0.0001704805
+ Core density on regular grids: 7.9986708414 -0.0013291586
+ Total charge density on r-space grids: -0.0014996391
+ Total charge density g-space grids: -0.0014996391
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000954 -17.1485981526 -4.25E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -8.0001704805 -0.0001704805
+ Core density on regular grids: 7.9986708414 -0.0013291586
+ Total charge density on r-space grids: -0.0014996391
+ Total charge density g-space grids: -0.0014996391
+
+ Overlap energy of the core charge distribution: 0.00000000756343
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.49228215803882
+ Hartree energy: 18.21199478603878
+ Exchange-correlation energy: -4.01998455835042
+
+ Total energy: -17.14859815262422
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.565743 -0.565743
+ 2 H 2 0.727446 0.272554
+ 3 H 2 0.706812 0.293188
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.544 -0.544
+ 2 H 2 1.000 0.714 0.286
+ 3 H 2 1.000 0.742 0.258
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001704807 -0.0001704807
+ Core density on regular grids: 7.9986708414 -0.0013291586
+ Total charge density on r-space grids: -0.0014996393
+ Total charge density g-space grids: -0.0014996393
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.148587640907870
+
+
+ -------- Informations at step = 5 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1485876409
+ Real energy change = -0.0548302077
+ Predicted change in energy = -0.0745557933
+ Scaling factor = 0.1841049049
+ Step size = 0.4339173534
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 1.984
+
+ Convergence check :
+ Max. step size = 0.4339173534
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2346981601
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2533313398
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1282023092
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 6
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.00021
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001782458 -0.0001782458
+ Core density on regular grids: 8.0015631066 0.0015631066
+ Total charge density on r-space grids: 0.0013848608
+ Total charge density g-space grids: 0.0013848608
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.90041430 -16.9703822571 -1.70E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002062775 -0.0002062775
+ Core density on regular grids: 8.0015631066 0.0015631066
+ Total charge density on r-space grids: 0.0013568291
+ Total charge density g-space grids: 0.0013568291
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.10880535 -17.4322527630 -4.62E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002426735 -0.0002426735
+ Core density on regular grids: 8.0015631066 0.0015631066
+ Total charge density on r-space grids: 0.0013204331
+ Total charge density g-space grids: 0.0013204331
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.12257668 -16.9783457428 4.54E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002440947 -0.0002440947
+ Core density on regular grids: 8.0015631066 0.0015631066
+ Total charge density on r-space grids: 0.0013190119
+ Total charge density g-space grids: 0.0013190119
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.06175924 -17.2785406983 -3.00E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002437677 -0.0002437677
+ Core density on regular grids: 8.0015631066 0.0015631066
+ Total charge density on r-space grids: 0.0013193389
+ Total charge density g-space grids: 0.0013193389
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00385529 -17.0605778198 2.18E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002437275 -0.0002437275
+ Core density on regular grids: 8.0015631066 0.0015631066
+ Total charge density on r-space grids: 0.0013193791
+ Total charge density g-space grids: 0.0013193791
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00076246 -17.0709758116 -1.04E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002437923 -0.0002437923
+ Core density on regular grids: 8.0015631066 0.0015631066
+ Total charge density on r-space grids: 0.0013193143
+ Total charge density g-space grids: 0.0013193143
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00041749 -17.0724660512 -1.49E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002437463 -0.0002437463
+ Core density on regular grids: 8.0015631066 0.0015631066
+ Total charge density on r-space grids: 0.0013193603
+ Total charge density g-space grids: 0.0013193603
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00010928 -17.0729236410 -4.58E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002437412 -0.0002437412
+ Core density on regular grids: 8.0015631066 0.0015631066
+ Total charge density on r-space grids: 0.0013193654
+ Total charge density g-space grids: 0.0013193654
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00008554 -17.0729535378 -2.99E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002437342 -0.0002437342
+ Core density on regular grids: 8.0015631066 0.0015631066
+ Total charge density on r-space grids: 0.0013193724
+ Total charge density g-space grids: 0.0013193724
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00003554 -17.0729350588 1.85E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002437311 -0.0002437311
+ Core density on regular grids: 8.0015631066 0.0015631066
+ Total charge density on r-space grids: 0.0013193755
+ Total charge density g-space grids: 0.0013193755
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00001138 -17.0729139833 2.11E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002437312 -0.0002437312
+ Core density on regular grids: 8.0015631066 0.0015631066
+ Total charge density on r-space grids: 0.0013193754
+ Total charge density g-space grids: 0.0013193754
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00000996 -17.0728922459 2.17E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -8.0002437312 -0.0002437312
+ Core density on regular grids: 8.0015631066 0.0015631066
+ Total charge density on r-space grids: 0.0013193754
+ Total charge density g-space grids: 0.0013193754
+
+ Overlap energy of the core charge distribution: 0.00000000006315
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.29617248144068
+ Hartree energy: 18.41627301745326
+ Exchange-correlation energy: -3.95244719893253
+
+ Total energy: -17.07289224589027
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.560614 -0.560614
+ 2 H 2 0.725154 0.274846
+ 3 H 2 0.714232 0.285768
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.552 -0.552
+ 2 H 2 1.000 0.719 0.281
+ 3 H 2 1.000 0.730 0.270
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002437301 -0.0002437301
+ Core density on regular grids: 8.0015631066 0.0015631066
+ Total charge density on r-space grids: 0.0013193765
+ Total charge density g-space grids: 0.0013193765
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.072889186579147
+
+
+ -------- Informations at step = 6 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.0728891866
+ Real energy change = 0.0756984543
+ Predicted change in energy = -1.2791455970
+ Scaling factor = 0.0002121236
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 2.194
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.1877238201
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2800755733
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1555741777
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 7
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.01711
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001828239 -0.0001828239
+ Core density on regular grids: 7.9978499387 -0.0021500613
+ Total charge density on r-space grids: -0.0023328851
+ Total charge density g-space grids: -0.0023328851
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.75890417 -17.0000001143 -1.70E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002062336 -0.0002062336
+ Core density on regular grids: 7.9978499387 -0.0021500613
+ Total charge density on r-space grids: -0.0023562949
+ Total charge density g-space grids: -0.0023562949
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.29715589 -16.5517056933 4.48E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001942372 -0.0001942372
+ Core density on regular grids: 7.9978499387 -0.0021500613
+ Total charge density on r-space grids: -0.0023442985
+ Total charge density g-space grids: -0.0023442985
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.18504848 -17.4538691349 -9.02E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001901282 -0.0001901282
+ Core density on regular grids: 7.9978499387 -0.0021500613
+ Total charge density on r-space grids: -0.0023401895
+ Total charge density g-space grids: -0.0023401895
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.05027735 -17.0002592490 4.54E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001920033 -0.0001920033
+ Core density on regular grids: 7.9978499387 -0.0021500613
+ Total charge density on r-space grids: -0.0023420646
+ Total charge density g-space grids: -0.0023420646
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00535456 -17.1500505692 -1.50E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001918335 -0.0001918335
+ Core density on regular grids: 7.9978499387 -0.0021500613
+ Total charge density on r-space grids: -0.0023418948
+ Total charge density g-space grids: -0.0023418948
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00187054 -17.1360402970 1.40E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001917205 -0.0001917205
+ Core density on regular grids: 7.9978499387 -0.0021500613
+ Total charge density on r-space grids: -0.0023417817
+ Total charge density g-space grids: -0.0023417817
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00076167 -17.1322882090 3.75E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001917980 -0.0001917980
+ Core density on regular grids: 7.9978499387 -0.0021500613
+ Total charge density on r-space grids: -0.0023418592
+ Total charge density g-space grids: -0.0023418592
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00013060 -17.1313554088 9.33E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001917830 -0.0001917830
+ Core density on regular grids: 7.9978499387 -0.0021500613
+ Total charge density on r-space grids: -0.0023418442
+ Total charge density g-space grids: -0.0023418442
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00023581 -17.1312831138 7.23E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001917970 -0.0001917970
+ Core density on regular grids: 7.9978499387 -0.0021500613
+ Total charge density on r-space grids: -0.0023418582
+ Total charge density g-space grids: -0.0023418582
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00006728 -17.1311818618 1.01E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001917981 -0.0001917981
+ Core density on regular grids: 7.9978499387 -0.0021500613
+ Total charge density on r-space grids: -0.0023418594
+ Total charge density g-space grids: -0.0023418594
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00003246 -17.1312758395 -9.40E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001917990 -0.0001917990
+ Core density on regular grids: 7.9978499387 -0.0021500613
+ Total charge density on r-space grids: -0.0023418603
+ Total charge density g-space grids: -0.0023418603
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00001628 -17.1312551295 2.07E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001918002 -0.0001918002
+ Core density on regular grids: 7.9978499387 -0.0021500613
+ Total charge density on r-space grids: -0.0023418614
+ Total charge density g-space grids: -0.0023418614
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.00000952 -17.1312997653 -4.46E-05
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -8.0001918002 -0.0001918002
+ Core density on regular grids: 7.9978499387 -0.0021500613
+ Total charge density on r-space grids: -0.0023418614
+ Total charge density g-space grids: -0.0023418614
+
+ Overlap energy of the core charge distribution: 0.00000001031100
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.41979165318784
+ Hartree energy: 18.26801971561026
+ Exchange-correlation energy: -3.98622059850126
+
+ Total energy: -17.13129976530700
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.581120 -0.581120
+ 2 H 2 0.724843 0.275157
+ 3 H 2 0.694037 0.305963
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.552 -0.552
+ 2 H 2 1.000 0.710 0.290
+ 3 H 2 1.000 0.739 0.261
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001917994 -0.0001917994
+ Core density on regular grids: 7.9978499387 -0.0021500613
+ Total charge density on r-space grids: -0.0023418606
+ Total charge density g-space grids: -0.0023418606
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.131281170420795
+
+
+ -------- Informations at step = 7 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1312811704
+ Real energy change = -0.0583919838
+ Predicted change in energy = -0.0785135027
+ Scaling factor = 0.0171124685
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 2.323
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2218921702
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.1998727086
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1069203000
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 8
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.22150
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001655984 -0.0001655984
+ Core density on regular grids: 8.0023388081 0.0023388081
+ Total charge density on r-space grids: 0.0021732097
+ Total charge density g-space grids: 0.0021732097
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.68608255 -16.9523401138 -1.70E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001588531 -0.0001588531
+ Core density on regular grids: 8.0023388081 0.0023388081
+ Total charge density on r-space grids: 0.0021799550
+ Total charge density g-space grids: 0.0021799550
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.05591928 -17.1135732897 -1.61E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001774332 -0.0001774332
+ Core density on regular grids: 8.0023388081 0.0023388081
+ Total charge density on r-space grids: 0.0021613748
+ Total charge density g-space grids: 0.0021613748
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.11341556 -17.0466229687 6.70E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001731096 -0.0001731096
+ Core density on regular grids: 8.0023388081 0.0023388081
+ Total charge density on r-space grids: 0.0021656985
+ Total charge density g-space grids: 0.0021656985
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.09864041 -17.2203383744 -1.74E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001716146 -0.0001716146
+ Core density on regular grids: 8.0023388081 0.0023388081
+ Total charge density on r-space grids: 0.0021671934
+ Total charge density g-space grids: 0.0021671934
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00794870 -16.9811299908 2.39E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001716712 -0.0001716712
+ Core density on regular grids: 8.0023388081 0.0023388081
+ Total charge density on r-space grids: 0.0021671368
+ Total charge density g-space grids: 0.0021671368
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00063825 -17.0036037519 -2.25E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001717561 -0.0001717561
+ Core density on regular grids: 8.0023388081 0.0023388081
+ Total charge density on r-space grids: 0.0021670519
+ Total charge density g-space grids: 0.0021670519
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00038291 -17.0046191503 -1.02E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001717566 -0.0001717566
+ Core density on regular grids: 8.0023388081 0.0023388081
+ Total charge density on r-space grids: 0.0021670515
+ Total charge density g-space grids: 0.0021670515
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00016026 -17.0053205502 -7.01E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001717617 -0.0001717617
+ Core density on regular grids: 8.0023388081 0.0023388081
+ Total charge density on r-space grids: 0.0021670464
+ Total charge density g-space grids: 0.0021670464
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00005334 -17.0055687742 -2.48E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001717661 -0.0001717661
+ Core density on regular grids: 8.0023388081 0.0023388081
+ Total charge density on r-space grids: 0.0021670420
+ Total charge density g-space grids: 0.0021670420
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00003088 -17.0055767381 -7.96E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001717640 -0.0001717640
+ Core density on regular grids: 8.0023388081 0.0023388081
+ Total charge density on r-space grids: 0.0021670440
+ Total charge density g-space grids: 0.0021670440
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00001116 -17.0055894265 -1.27E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001717654 -0.0001717654
+ Core density on regular grids: 8.0023388081 0.0023388081
+ Total charge density on r-space grids: 0.0021670427
+ Total charge density g-space grids: 0.0021670427
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00000451 -17.0055763427 1.31E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -8.0001717654 -0.0001717654
+ Core density on regular grids: 8.0023388081 0.0023388081
+ Total charge density on r-space grids: 0.0021670427
+ Total charge density g-space grids: 0.0021670427
+
+ Overlap energy of the core charge distribution: 0.00000080952489
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.58883320845988
+ Hartree energy: 18.25537196446848
+ Exchange-correlation energy: -4.01689177922544
+
+ Total energy: -17.00557634268703
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.553768 -0.553768
+ 2 H 2 0.747305 0.252695
+ 3 H 2 0.698927 0.301073
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.520 -0.520
+ 2 H 2 1.000 0.718 0.282
+ 3 H 2 1.000 0.762 0.238
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001717648 -0.0001717648
+ Core density on regular grids: 8.0023388081 0.0023388081
+ Total charge density on r-space grids: 0.0021670432
+ Total charge density g-space grids: 0.0021670432
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.005570752486829
+
+
+ -------- Informations at step = 8 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.0055707525
+ Real energy change = 0.1257104179
+ Predicted change in energy = -0.0775735416
+ Scaling factor = 0.2215016643
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 2.121
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2242539570
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2871579134
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1477626719
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 9
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.82814
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000912748 -0.0000912748
+ Core density on regular grids: 7.9984957158 -0.0015042842
+ Total charge density on r-space grids: -0.0015955590
+ Total charge density g-space grids: -0.0015955590
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.52080017 -17.0731321047 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001523135 -0.0001523135
+ Core density on regular grids: 7.9984957158 -0.0015042842
+ Total charge density on r-space grids: -0.0016565976
+ Total charge density g-space grids: -0.0016565976
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.05272971 -17.2617876230 -1.89E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002087383 -0.0002087383
+ Core density on regular grids: 7.9984957158 -0.0015042842
+ Total charge density on r-space grids: -0.0017130225
+ Total charge density g-space grids: -0.0017130225
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.14305630 -17.1344523094 1.27E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002024382 -0.0002024382
+ Core density on regular grids: 7.9984957158 -0.0015042842
+ Total charge density on r-space grids: -0.0017067223
+ Total charge density g-space grids: -0.0017067223
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.09812240 -17.4092925925 -2.75E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002029481 -0.0002029481
+ Core density on regular grids: 7.9984957158 -0.0015042842
+ Total charge density on r-space grids: -0.0017072323
+ Total charge density g-space grids: -0.0017072323
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00121602 -17.1156417638 2.94E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002028507 -0.0002028507
+ Core density on regular grids: 7.9984957158 -0.0015042842
+ Total charge density on r-space grids: -0.0017071348
+ Total charge density g-space grids: -0.0017071348
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00096308 -17.1138703979 1.77E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002027428 -0.0002027428
+ Core density on regular grids: 7.9984957158 -0.0015042842
+ Total charge density on r-space grids: -0.0017070269
+ Total charge density g-space grids: -0.0017070269
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00017001 -17.1104254024 3.44E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002027564 -0.0002027564
+ Core density on regular grids: 7.9984957158 -0.0015042842
+ Total charge density on r-space grids: -0.0017070405
+ Total charge density g-space grids: -0.0017070405
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00021960 -17.1095103154 9.15E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002027101 -0.0002027101
+ Core density on regular grids: 7.9984957158 -0.0015042842
+ Total charge density on r-space grids: -0.0017069942
+ Total charge density g-space grids: -0.0017069942
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00005770 -17.1090491494 4.61E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002027054 -0.0002027054
+ Core density on regular grids: 7.9984957158 -0.0015042842
+ Total charge density on r-space grids: -0.0017069896
+ Total charge density g-space grids: -0.0017069896
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00003181 -17.1089523952 9.68E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002026997 -0.0002026997
+ Core density on regular grids: 7.9984957158 -0.0015042842
+ Total charge density on r-space grids: -0.0017069839
+ Total charge density g-space grids: -0.0017069839
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00001888 -17.1088917870 6.06E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002026985 -0.0002026985
+ Core density on regular grids: 7.9984957158 -0.0015042842
+ Total charge density on r-space grids: -0.0017069827
+ Total charge density g-space grids: -0.0017069827
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00000529 -17.1089178516 -2.61E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -8.0002026985 -0.0002026985
+ Core density on regular grids: 7.9984957158 -0.0015042842
+ Total charge density on r-space grids: -0.0017069827
+ Total charge density g-space grids: -0.0017069827
+
+ Overlap energy of the core charge distribution: 0.00000000276506
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.34717881935103
+ Hartree energy: 18.33714687382861
+ Exchange-correlation energy: -3.96035300160642
+
+ Total energy: -17.10891785157656
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.544002 -0.544002
+ 2 H 2 0.750729 0.249271
+ 3 H 2 0.705269 0.294731
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.533 -0.533
+ 2 H 2 1.000 0.726 0.274
+ 3 H 2 1.000 0.742 0.258
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002026992 -0.0002026992
+ Core density on regular grids: 7.9984957158 -0.0015042842
+ Total charge density on r-space grids: -0.0017069833
+ Total charge density g-space grids: -0.0017069833
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.108908939444348
+
+
+ -------- Informations at step = 9 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1089089394
+ Real energy change = -0.1033381870
+ Predicted change in energy = -0.1293919637
+ Scaling factor = 0.8281427454
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 2.181
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2523240556
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2296588245
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1207379493
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 10
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.63261
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0003144541 -0.0003144541
+ Core density on regular grids: 8.0004176013 0.0004176013
+ Total charge density on r-space grids: 0.0001031471
+ Total charge density g-space grids: 0.0001031471
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.63471621 -17.0368157554 -1.70E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002421879 -0.0002421879
+ Core density on regular grids: 8.0004176013 0.0004176013
+ Total charge density on r-space grids: 0.0001754134
+ Total charge density g-space grids: 0.0001754134
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.46693339 -16.1413995031 8.95E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001836254 -0.0001836254
+ Core density on regular grids: 8.0004176013 0.0004176013
+ Total charge density on r-space grids: 0.0002339759
+ Total charge density g-space grids: 0.0002339759
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.16475978 -17.7119100298 -1.57E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001976942 -0.0001976942
+ Core density on regular grids: 8.0004176013 0.0004176013
+ Total charge density on r-space grids: 0.0002199070
+ Total charge density g-space grids: 0.0002199070
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.01907056 -17.0604138894 6.51E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001970159 -0.0001970159
+ Core density on regular grids: 8.0004176013 0.0004176013
+ Total charge density on r-space grids: 0.0002205854
+ Total charge density g-space grids: 0.0002205854
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00233425 -17.1175763981 -5.72E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001969387 -0.0001969387
+ Core density on regular grids: 8.0004176013 0.0004176013
+ Total charge density on r-space grids: 0.0002206626
+ Total charge density g-space grids: 0.0002206626
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00163121 -17.1085856447 8.99E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001970697 -0.0001970697
+ Core density on regular grids: 8.0004176013 0.0004176013
+ Total charge density on r-space grids: 0.0002205315
+ Total charge density g-space grids: 0.0002205315
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00039435 -17.1041091243 4.48E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001970255 -0.0001970255
+ Core density on regular grids: 8.0004176013 0.0004176013
+ Total charge density on r-space grids: 0.0002205757
+ Total charge density g-space grids: 0.0002205757
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00017532 -17.1027223194 1.39E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001970650 -0.0001970650
+ Core density on regular grids: 8.0004176013 0.0004176013
+ Total charge density on r-space grids: 0.0002205363
+ Total charge density g-space grids: 0.0002205363
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00018032 -17.1028087362 -8.64E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001970696 -0.0001970696
+ Core density on regular grids: 8.0004176013 0.0004176013
+ Total charge density on r-space grids: 0.0002205317
+ Total charge density g-space grids: 0.0002205317
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00005823 -17.1024211615 3.88E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001970725 -0.0001970725
+ Core density on regular grids: 8.0004176013 0.0004176013
+ Total charge density on r-space grids: 0.0002205288
+ Total charge density g-space grids: 0.0002205288
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00002090 -17.1025652654 -1.44E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001970757 -0.0001970757
+ Core density on regular grids: 8.0004176013 0.0004176013
+ Total charge density on r-space grids: 0.0002205256
+ Total charge density g-space grids: 0.0002205256
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00000945 -17.1025115849 5.37E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -8.0001970757 -0.0001970757
+ Core density on regular grids: 8.0004176013 0.0004176013
+ Total charge density on r-space grids: 0.0002205256
+ Total charge density g-space grids: 0.0002205256
+
+ Overlap energy of the core charge distribution: 0.00000000012763
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.34239343357192
+ Hartree energy: 18.35903040407730
+ Exchange-correlation energy: -3.97104487677425
+
+ Total energy: -17.10251158491223
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.537219 -0.537219
+ 2 H 2 0.739694 0.260306
+ 3 H 2 0.723087 0.276913
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.538 -0.538
+ 2 H 2 1.000 0.726 0.274
+ 3 H 2 1.000 0.736 0.264
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001970754 -0.0001970754
+ Core density on regular grids: 8.0004176013 0.0004176013
+ Total charge density on r-space grids: 0.0002205259
+ Total charge density g-space grids: 0.0002205259
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.102505901777377
+
+
+ -------- Informations at step = 10 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1025059018
+ Real energy change = 0.0064030377
+ Predicted change in energy = -0.0611466327
+ Scaling factor = 0.6326143672
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 2.255
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2294037166
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2382623318
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1201643155
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 11
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.79939
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000867756 -0.0000867756
+ Core density on regular grids: 8.0018928113 0.0018928113
+ Total charge density on r-space grids: 0.0018060357
+ Total charge density g-space grids: 0.0018060357
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.25802674 -17.1050197206 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001293871 -0.0001293871
+ Core density on regular grids: 8.0018928113 0.0018928113
+ Total charge density on r-space grids: 0.0017634242
+ Total charge density g-space grids: 0.0017634242
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.06587019 -17.2837745383 -1.79E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001672961 -0.0001672961
+ Core density on regular grids: 8.0018928113 0.0018928113
+ Total charge density on r-space grids: 0.0017255152
+ Total charge density g-space grids: 0.0017255152
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.04548580 -17.0688890144 2.15E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001621272 -0.0001621272
+ Core density on regular grids: 8.0018928113 0.0018928113
+ Total charge density on r-space grids: 0.0017306841
+ Total charge density g-space grids: 0.0017306841
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.01455581 -17.1674755137 -9.86E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622900 -0.0001622900
+ Core density on regular grids: 8.0018928113 0.0018928113
+ Total charge density on r-space grids: 0.0017305213
+ Total charge density g-space grids: 0.0017305213
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00071839 -17.1125803491 5.49E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622857 -0.0001622857
+ Core density on regular grids: 8.0018928113 0.0018928113
+ Total charge density on r-space grids: 0.0017305256
+ Total charge density g-space grids: 0.0017305256
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00014085 -17.1131135890 -5.33E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622226 -0.0001622226
+ Core density on regular grids: 8.0018928113 0.0018928113
+ Total charge density on r-space grids: 0.0017305887
+ Total charge density g-space grids: 0.0017305887
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00010024 -17.1129826172 1.31E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622124 -0.0001622124
+ Core density on regular grids: 8.0018928113 0.0018928113
+ Total charge density on r-space grids: 0.0017305989
+ Total charge density g-space grids: 0.0017305989
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00003441 -17.1129458874 3.67E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622021 -0.0001622021
+ Core density on regular grids: 8.0018928113 0.0018928113
+ Total charge density on r-space grids: 0.0017306092
+ Total charge density g-space grids: 0.0017306092
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002906 -17.1128735270 7.24E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001621966 -0.0001621966
+ Core density on regular grids: 8.0018928113 0.0018928113
+ Total charge density on r-space grids: 0.0017306147
+ Total charge density g-space grids: 0.0017306147
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00001376 -17.1128581568 1.54E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001621960 -0.0001621960
+ Core density on regular grids: 8.0018928113 0.0018928113
+ Total charge density on r-space grids: 0.0017306153
+ Total charge density g-space grids: 0.0017306153
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000997 -17.1128084034 4.98E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -8.0001621960 -0.0001621960
+ Core density on regular grids: 8.0018928113 0.0018928113
+ Total charge density on r-space grids: 0.0017306153
+ Total charge density g-space grids: 0.0017306153
+
+ Overlap energy of the core charge distribution: 0.00000000165246
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.55469766396684
+ Hartree energy: 18.21011467807569
+ Exchange-correlation energy: -4.04473020116884
+
+ Total energy: -17.11280840338868
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.563861 -0.563861
+ 2 H 2 0.722602 0.277398
+ 3 H 2 0.713536 0.286464
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.544 -0.544
+ 2 H 2 1.000 0.726 0.274
+ 3 H 2 1.000 0.730 0.270
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001621955 -0.0001621955
+ Core density on regular grids: 8.0018928113 0.0018928113
+ Total charge density on r-space grids: 0.0017306158
+ Total charge density g-space grids: 0.0017306158
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.112826934926694
+
+
+ -------- Informations at step = 11 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1128269349
+ Real energy change = -0.0103210331
+ Predicted change in energy = -0.0827337419
+ Scaling factor = 0.7993932121
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 1.982
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2441008919
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.1884123955
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0894889944
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 12
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.29574
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001365739 -0.0001365739
+ Core density on regular grids: 7.9982753989 -0.0017246011
+ Total charge density on r-space grids: -0.0018611750
+ Total charge density g-space grids: -0.0018611750
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.56619876 -17.1328428483 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001048483 -0.0001048483
+ Core density on regular grids: 7.9982753989 -0.0017246011
+ Total charge density on r-space grids: -0.0018294494
+ Total charge density g-space grids: -0.0018294494
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.02041318 -17.2123167952 -7.95E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000772853 -0.0000772853
+ Core density on regular grids: 7.9982753989 -0.0017246011
+ Total charge density on r-space grids: -0.0018018864
+ Total charge density g-space grids: -0.0018018864
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.01280595 -17.1707380854 4.16E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000767321 -0.0000767321
+ Core density on regular grids: 7.9982753989 -0.0017246011
+ Total charge density on r-space grids: -0.0018013332
+ Total charge density g-space grids: -0.0018013332
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00571652 -17.1633100524 7.43E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000769346 -0.0000769346
+ Core density on regular grids: 7.9982753989 -0.0017246011
+ Total charge density on r-space grids: -0.0018015356
+ Total charge density g-space grids: -0.0018015356
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00332002 -17.1419246154 2.14E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000771274 -0.0000771274
+ Core density on regular grids: 7.9982753989 -0.0017246011
+ Total charge density on r-space grids: -0.0018017284
+ Total charge density g-space grids: -0.0018017284
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00030941 -17.1541650575 -1.22E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000771854 -0.0000771854
+ Core density on regular grids: 7.9982753989 -0.0017246011
+ Total charge density on r-space grids: -0.0018017865
+ Total charge density g-space grids: -0.0018017865
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00007055 -17.1543886226 -2.24E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000772261 -0.0000772261
+ Core density on regular grids: 7.9982753989 -0.0017246011
+ Total charge density on r-space grids: -0.0018018272
+ Total charge density g-space grids: -0.0018018272
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00008988 -17.1547694268 -3.81E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000772431 -0.0000772431
+ Core density on regular grids: 7.9982753989 -0.0017246011
+ Total charge density on r-space grids: -0.0018018442
+ Total charge density g-space grids: -0.0018018442
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00003279 -17.1548830133 -1.14E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000772485 -0.0000772485
+ Core density on regular grids: 7.9982753989 -0.0017246011
+ Total charge density on r-space grids: -0.0018018496
+ Total charge density g-space grids: -0.0018018496
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00001484 -17.1548639426 1.91E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000772528 -0.0000772528
+ Core density on regular grids: 7.9982753989 -0.0017246011
+ Total charge density on r-space grids: -0.0018018539
+ Total charge density g-space grids: -0.0018018539
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000775 -17.1548681059 -4.16E-06
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -8.0000772528 -0.0000772528
+ Core density on regular grids: 7.9982753989 -0.0017246011
+ Total charge density on r-space grids: -0.0018018539
+ Total charge density g-space grids: -0.0018018539
+
+ Overlap energy of the core charge distribution: 0.00000011913342
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.66369095206696
+ Hartree energy: 18.08695764413234
+ Exchange-correlation energy: -4.07262627535368
+
+ Total energy: -17.15486810593578
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.555492 -0.555492
+ 2 H 2 0.710709 0.289291
+ 3 H 2 0.733799 0.266201
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.532 -0.532
+ 2 H 2 1.000 0.757 0.243
+ 3 H 2 1.000 0.711 0.289
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000772520 -0.0000772520
+ Core density on regular grids: 7.9982753989 -0.0017246011
+ Total charge density on r-space grids: -0.0018018531
+ Total charge density g-space grids: -0.0018018531
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.154866960756653
+
+
+ -------- Informations at step = 12 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1548669608
+ Real energy change = -0.0420400258
+ Predicted change in energy = -0.0841121647
+ Scaling factor = 0.2957436813
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 1.984
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.3041019054
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.1141764015
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0513875609
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 13
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.00469
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000587854 -0.0000587854
+ Core density on regular grids: 8.0012294515 0.0012294515
+ Total charge density on r-space grids: 0.0011706661
+ Total charge density g-space grids: 0.0011706661
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.53268092 -17.0247020418 -1.70E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000836410 -0.0000836410
+ Core density on regular grids: 8.0012294515 0.0012294515
+ Total charge density on r-space grids: 0.0011458105
+ Total charge density g-space grids: 0.0011458105
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.10292158 -17.0024747388 2.22E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001006351 -0.0001006351
+ Core density on regular grids: 8.0012294515 0.0012294515
+ Total charge density on r-space grids: 0.0011288164
+ Total charge density g-space grids: 0.0011288164
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.07230592 -17.1141986461 -1.12E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001068445 -0.0001068445
+ Core density on regular grids: 8.0012294515 0.0012294515
+ Total charge density on r-space grids: 0.0011226070
+ Total charge density g-space grids: 0.0011226070
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.05553843 -16.9011221234 2.13E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001049469 -0.0001049469
+ Core density on regular grids: 8.0012294515 0.0012294515
+ Total charge density on r-space grids: 0.0011245046
+ Total charge density g-space grids: 0.0011245046
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00091620 -17.0822979929 -1.81E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001048031 -0.0001048031
+ Core density on regular grids: 8.0012294515 0.0012294515
+ Total charge density on r-space grids: 0.0011246484
+ Total charge density g-space grids: 0.0011246484
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00075178 -17.0770601542 5.24E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001045270 -0.0001045270
+ Core density on regular grids: 8.0012294515 0.0012294515
+ Total charge density on r-space grids: 0.0011249245
+ Total charge density g-space grids: 0.0011249245
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00011259 -17.0745755364 2.48E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001045223 -0.0001045223
+ Core density on regular grids: 8.0012294515 0.0012294515
+ Total charge density on r-space grids: 0.0011249292
+ Total charge density g-space grids: 0.0011249292
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00017069 -17.0739840120 5.92E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001044403 -0.0001044403
+ Core density on regular grids: 8.0012294515 0.0012294515
+ Total charge density on r-space grids: 0.0011250112
+ Total charge density g-space grids: 0.0011250112
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00005208 -17.0738957801 8.82E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001044411 -0.0001044411
+ Core density on regular grids: 8.0012294515 0.0012294515
+ Total charge density on r-space grids: 0.0011250104
+ Total charge density g-space grids: 0.0011250104
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00005172 -17.0737282411 1.68E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001044315 -0.0001044315
+ Core density on regular grids: 8.0012294515 0.0012294515
+ Total charge density on r-space grids: 0.0011250200
+ Total charge density g-space grids: 0.0011250200
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00001297 -17.0738182614 -9.00E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001044286 -0.0001044286
+ Core density on regular grids: 8.0012294515 0.0012294515
+ Total charge density on r-space grids: 0.0011250229
+ Total charge density g-space grids: 0.0011250229
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00001023 -17.0737684168 4.98E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001044252 -0.0001044252
+ Core density on regular grids: 8.0012294515 0.0012294515
+ Total charge density on r-space grids: 0.0011250263
+ Total charge density g-space grids: 0.0011250263
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.00000353 -17.0737858989 -1.75E-05
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -8.0001044252 -0.0001044252
+ Core density on regular grids: 8.0012294515 0.0012294515
+ Total charge density on r-space grids: 0.0011250263
+ Total charge density g-space grids: 0.0011250263
+
+ Overlap energy of the core charge distribution: 0.00000001978306
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.44360324401950
+ Hartree energy: 18.31046626939390
+ Exchange-correlation energy: -3.99496488617375
+
+ Total energy: -17.07378589889212
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.549742 -0.549742
+ 2 H 2 0.706277 0.293723
+ 3 H 2 0.743981 0.256019
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.537 -0.537
+ 2 H 2 1.000 0.749 0.251
+ 3 H 2 1.000 0.714 0.286
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001044255 -0.0001044255
+ Core density on regular grids: 8.0012294515 0.0012294515
+ Total charge density on r-space grids: 0.0011250260
+ Total charge density g-space grids: 0.0011250260
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.073771285745657
+
+
+ -------- Informations at step = 13 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.0737712857
+ Real energy change = 0.0810956750
+ Predicted change in energy = -0.8329432639
+ Scaling factor = 0.0046875945
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 2.289
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2030931439
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2604401991
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1350515096
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 14
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.01947
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001238532 -0.0001238532
+ Core density on regular grids: 8.0002390898 0.0002390898
+ Total charge density on r-space grids: 0.0001152366
+ Total charge density g-space grids: 0.0001152366
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.91802994 -16.9299397813 -1.69E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001191400 -0.0001191400
+ Core density on regular grids: 8.0002390898 0.0002390898
+ Total charge density on r-space grids: 0.0001199497
+ Total charge density g-space grids: 0.0001199497
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.16478880 -16.6340020950 2.96E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000708435 -0.0000708435
+ Core density on regular grids: 8.0002390898 0.0002390898
+ Total charge density on r-space grids: 0.0001682463
+ Total charge density g-space grids: 0.0001682463
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.24180996 -17.1071585653 -4.73E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000725426 -0.0000725426
+ Core density on regular grids: 8.0002390898 0.0002390898
+ Total charge density on r-space grids: 0.0001665471
+ Total charge density g-space grids: 0.0001665471
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.13486787 -16.7041253431 4.03E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000744283 -0.0000744283
+ Core density on regular grids: 8.0002390898 0.0002390898
+ Total charge density on r-space grids: 0.0001646615
+ Total charge density g-space grids: 0.0001646615
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00464699 -17.0552419588 -3.51E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000741168 -0.0000741168
+ Core density on regular grids: 8.0002390898 0.0002390898
+ Total charge density on r-space grids: 0.0001649730
+ Total charge density g-space grids: 0.0001649730
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00137287 -17.0436175807 1.16E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000742706 -0.0000742706
+ Core density on regular grids: 8.0002390898 0.0002390898
+ Total charge density on r-space grids: 0.0001648191
+ Total charge density g-space grids: 0.0001648191
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00065436 -17.0428094060 8.08E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000743206 -0.0000743206
+ Core density on regular grids: 8.0002390898 0.0002390898
+ Total charge density on r-space grids: 0.0001647692
+ Total charge density g-space grids: 0.0001647692
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00017997 -17.0422225304 5.87E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000743592 -0.0000743592
+ Core density on regular grids: 8.0002390898 0.0002390898
+ Total charge density on r-space grids: 0.0001647306
+ Total charge density g-space grids: 0.0001647306
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00012787 -17.0423998027 -1.77E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000743826 -0.0000743826
+ Core density on regular grids: 8.0002390898 0.0002390898
+ Total charge density on r-space grids: 0.0001647072
+ Total charge density g-space grids: 0.0001647072
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00005231 -17.0424597581 -6.00E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000743897 -0.0000743897
+ Core density on regular grids: 8.0002390898 0.0002390898
+ Total charge density on r-space grids: 0.0001647001
+ Total charge density g-space grids: 0.0001647001
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00001976 -17.0425130004 -5.32E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000743910 -0.0000743910
+ Core density on regular grids: 8.0002390898 0.0002390898
+ Total charge density on r-space grids: 0.0001646988
+ Total charge density g-space grids: 0.0001646988
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00001538 -17.0425397731 -2.68E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000743950 -0.0000743950
+ Core density on regular grids: 8.0002390898 0.0002390898
+ Total charge density on r-space grids: 0.0001646947
+ Total charge density g-space grids: 0.0001646947
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.00000767 -17.0425284615 1.13E-05
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -8.0000743950 -0.0000743950
+ Core density on regular grids: 8.0002390898 0.0002390898
+ Total charge density on r-space grids: 0.0001646947
+ Total charge density g-space grids: 0.0001646947
+
+ Overlap energy of the core charge distribution: 0.00000286689811
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.70754006346528
+ Hartree energy: 18.14149656869757
+ Exchange-correlation energy: -4.05867741469027
+
+ Total energy: -17.04252846154414
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.516897 -0.516897
+ 2 H 2 0.719606 0.280394
+ 3 H 2 0.763498 0.236502
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.505 -0.505
+ 2 H 2 1.000 0.784 0.216
+ 3 H 2 1.000 0.710 0.290
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000743942 -0.0000743942
+ Core density on regular grids: 8.0002390898 0.0002390898
+ Total charge density on r-space grids: 0.0001646956
+ Total charge density g-space grids: 0.0001646956
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.042544315998228
+
+
+ -------- Informations at step = 14 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.0425443160
+ Real energy change = 0.0312269697
+ Predicted change in energy = -0.0760215000
+ Scaling factor = 0.0194742535
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 2.397
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2599932498
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.1885446881
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0956198995
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 15
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9999841904 0.0000158096
+ Core density on regular grids: 8.0002612667 0.0002612667
+ Total charge density on r-space grids: 0.0002770763
+ Total charge density g-space grids: 0.0002770763
+
+ 1 Pulay/Diag. 0.50E+00 0.1 2.08087351 -16.9076565265 -1.69E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000276583 -0.0000276583
+ Core density on regular grids: 8.0002612667 0.0002612667
+ Total charge density on r-space grids: 0.0002336084
+ Total charge density g-space grids: 0.0002336084
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.17874473 -17.6480681032 -7.40E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001055656 -0.0001055656
+ Core density on regular grids: 8.0002612667 0.0002612667
+ Total charge density on r-space grids: 0.0001557010
+ Total charge density g-space grids: 0.0001557010
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.19879081 -16.9480307266 7.00E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001037473 -0.0001037473
+ Core density on regular grids: 8.0002612667 0.0002612667
+ Total charge density on r-space grids: 0.0001575194
+ Total charge density g-space grids: 0.0001575194
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.09092927 -17.3455008881 -3.97E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001015871 -0.0001015871
+ Core density on regular grids: 8.0002612667 0.0002612667
+ Total charge density on r-space grids: 0.0001596796
+ Total charge density g-space grids: 0.0001596796
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00504817 -17.0833691203 2.62E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001016271 -0.0001016271
+ Core density on regular grids: 8.0002612667 0.0002612667
+ Total charge density on r-space grids: 0.0001596396
+ Total charge density g-space grids: 0.0001596396
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00103037 -17.0937868271 -1.04E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001014105 -0.0001014105
+ Core density on regular grids: 8.0002612667 0.0002612667
+ Total charge density on r-space grids: 0.0001598562
+ Total charge density g-space grids: 0.0001598562
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00026693 -17.0936476209 1.39E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001013588 -0.0001013588
+ Core density on regular grids: 8.0002612667 0.0002612667
+ Total charge density on r-space grids: 0.0001599078
+ Total charge density g-space grids: 0.0001599078
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00018299 -17.0934322931 2.15E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001013126 -0.0001013126
+ Core density on regular grids: 8.0002612667 0.0002612667
+ Total charge density on r-space grids: 0.0001599540
+ Total charge density g-space grids: 0.0001599540
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00012495 -17.0932163101 2.16E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001012820 -0.0001012820
+ Core density on regular grids: 8.0002612667 0.0002612667
+ Total charge density on r-space grids: 0.0001599847
+ Total charge density g-space grids: 0.0001599847
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00004393 -17.0932243277 -8.02E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001012799 -0.0001012799
+ Core density on regular grids: 8.0002612667 0.0002612667
+ Total charge density on r-space grids: 0.0001599868
+ Total charge density g-space grids: 0.0001599868
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00004281 -17.0930337977 1.91E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001012754 -0.0001012754
+ Core density on regular grids: 8.0002612667 0.0002612667
+ Total charge density on r-space grids: 0.0001599913
+ Total charge density g-space grids: 0.0001599913
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00001080 -17.0931090438 -7.52E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001012700 -0.0001012700
+ Core density on regular grids: 8.0002612667 0.0002612667
+ Total charge density on r-space grids: 0.0001599967
+ Total charge density g-space grids: 0.0001599967
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.00000696 -17.0930839473 2.51E-05
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -8.0001012700 -0.0001012700
+ Core density on regular grids: 8.0002612667 0.0002612667
+ Total charge density on r-space grids: 0.0001599967
+ Total charge density g-space grids: 0.0001599967
+
+ Overlap energy of the core charge distribution: 0.00000009043328
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.52634725303420
+ Hartree energy: 18.23401035508742
+ Exchange-correlation energy: -4.02055109993339
+
+ Total energy: -17.09308394729334
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.550713 -0.550713
+ 2 H 2 0.707425 0.292575
+ 3 H 2 0.741862 0.258138
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.535 -0.535
+ 2 H 2 1.000 0.756 0.244
+ 3 H 2 1.000 0.709 0.291
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001012707 -0.0001012707
+ Core density on regular grids: 8.0002612667 0.0002612667
+ Total charge density on r-space grids: 0.0001599960
+ Total charge density g-space grids: 0.0001599960
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.093081077940592
+
+
+ -------- Informations at step = 15 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.0930810779
+ Real energy change = -0.0505367619
+ Predicted change in energy = -0.0524995117
+ Scaling factor = 0.0194742535
+ Step size = 0.3582468693
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 2.313
+
+ Convergence check :
+ Max. step size = 0.3582468693
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2004443452
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2538676327
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1385136222
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 16
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.00018
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001412980 -0.0001412980
+ Core density on regular grids: 7.9991471320 -0.0008528680
+ Total charge density on r-space grids: -0.0009941660
+ Total charge density g-space grids: -0.0009941660
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.87746668 -17.0177250334 -1.70E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001492859 -0.0001492859
+ Core density on regular grids: 7.9991471320 -0.0008528680
+ Total charge density on r-space grids: -0.0010021539
+ Total charge density g-space grids: -0.0010021539
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.40279457 -16.1451687178 8.73E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001152722 -0.0001152722
+ Core density on regular grids: 7.9991471320 -0.0008528680
+ Total charge density on r-space grids: -0.0009681402
+ Total charge density g-space grids: -0.0009681402
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.22478405 -17.6816136741 -1.54E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001280894 -0.0001280894
+ Core density on regular grids: 7.9991471320 -0.0008528680
+ Total charge density on r-space grids: -0.0009809574
+ Total charge density g-space grids: -0.0009809574
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.03527467 -17.0970428048 5.85E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001259252 -0.0001259252
+ Core density on regular grids: 7.9991471320 -0.0008528680
+ Total charge density on r-space grids: -0.0009787931
+ Total charge density g-space grids: -0.0009787931
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00723363 -17.1369491324 -3.99E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001261682 -0.0001261682
+ Core density on regular grids: 7.9991471320 -0.0008528680
+ Total charge density on r-space grids: -0.0009790362
+ Total charge density g-space grids: -0.0009790362
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00098070 -17.1306802581 6.27E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001265661 -0.0001265661
+ Core density on regular grids: 7.9991471320 -0.0008528680
+ Total charge density on r-space grids: -0.0009794341
+ Total charge density g-space grids: -0.0009794341
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00076544 -17.1278498967 2.83E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001265607 -0.0001265607
+ Core density on regular grids: 7.9991471320 -0.0008528680
+ Total charge density on r-space grids: -0.0009794287
+ Total charge density g-space grids: -0.0009794287
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00025551 -17.1269932800 8.57E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001266786 -0.0001266786
+ Core density on regular grids: 7.9991471320 -0.0008528680
+ Total charge density on r-space grids: -0.0009795465
+ Total charge density g-space grids: -0.0009795465
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00034317 -17.1273600342 -3.67E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001267285 -0.0001267285
+ Core density on regular grids: 7.9991471320 -0.0008528680
+ Total charge density on r-space grids: -0.0009795965
+ Total charge density g-space grids: -0.0009795965
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00008900 -17.1268469197 5.13E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001267153 -0.0001267153
+ Core density on regular grids: 7.9991471320 -0.0008528680
+ Total charge density on r-space grids: -0.0009795833
+ Total charge density g-space grids: -0.0009795833
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00003570 -17.1271057469 -2.59E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001267328 -0.0001267328
+ Core density on regular grids: 7.9991471320 -0.0008528680
+ Total charge density on r-space grids: -0.0009796008
+ Total charge density g-space grids: -0.0009796008
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00001820 -17.1270381587 6.76E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001267316 -0.0001267316
+ Core density on regular grids: 7.9991471320 -0.0008528680
+ Total charge density on r-space grids: -0.0009795996
+ Total charge density g-space grids: -0.0009795996
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.00000647 -17.1270359628 2.20E-06
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -8.0001267316 -0.0001267316
+ Core density on regular grids: 7.9991471320 -0.0008528680
+ Total charge density on r-space grids: -0.0009795996
+ Total charge density g-space grids: -0.0009795996
+
+ Overlap energy of the core charge distribution: 0.00000000126933
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.40735953906344
+ Hartree energy: 18.29011829733566
+ Exchange-correlation energy: -3.99162325450538
+
+ Total energy: -17.12703596275180
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.605277 -0.605277
+ 2 H 2 0.692826 0.307174
+ 3 H 2 0.701897 0.298103
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.574 -0.574
+ 2 H 2 1.000 0.728 0.272
+ 3 H 2 1.000 0.698 0.302
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001267320 -0.0001267320
+ Core density on regular grids: 7.9991471320 -0.0008528680
+ Total charge density on r-space grids: -0.0009796000
+ Total charge density g-space grids: -0.0009796000
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.127023981076270
+
+
+ -------- Informations at step = 16 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1270239811
+ Real energy change = -0.0339429031
+ Predicted change in energy = -0.3671281232
+ Scaling factor = 0.0001847433
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 2.295
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2376618710
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2103389079
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1240326814
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 17
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.69470
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002179208 -0.0002179208
+ Core density on regular grids: 8.0023471379 0.0023471379
+ Total charge density on r-space grids: 0.0021292172
+ Total charge density g-space grids: 0.0021292172
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.28494662 -17.0291712948 -1.70E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001749762 -0.0001749762
+ Core density on regular grids: 8.0023471379 0.0023471379
+ Total charge density on r-space grids: 0.0021721617
+ Total charge density g-space grids: 0.0021721617
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.23228806 -17.3675780665 -3.38E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001603003 -0.0001603003
+ Core density on regular grids: 8.0023471379 0.0023471379
+ Total charge density on r-space grids: 0.0021868377
+ Total charge density g-space grids: 0.0021868377
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.11093206 -16.7478495127 6.20E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001557938 -0.0001557938
+ Core density on regular grids: 8.0023471379 0.0023471379
+ Total charge density on r-space grids: 0.0021913441
+ Total charge density g-space grids: 0.0021913441
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.01844226 -17.0694782086 -3.22E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001572730 -0.0001572730
+ Core density on regular grids: 8.0023471379 0.0023471379
+ Total charge density on r-space grids: 0.0021898649
+ Total charge density g-space grids: 0.0021898649
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00276384 -17.0352903115 3.42E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001574835 -0.0001574835
+ Core density on regular grids: 8.0023471379 0.0023471379
+ Total charge density on r-space grids: 0.0021896545
+ Total charge density g-space grids: 0.0021896545
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00048420 -17.0396430517 -4.35E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001576455 -0.0001576455
+ Core density on regular grids: 8.0023471379 0.0023471379
+ Total charge density on r-space grids: 0.0021894924
+ Total charge density g-space grids: 0.0021894924
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00020534 -17.0421985411 -2.56E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001576701 -0.0001576701
+ Core density on regular grids: 8.0023471379 0.0023471379
+ Total charge density on r-space grids: 0.0021894679
+ Total charge density g-space grids: 0.0021894679
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00010252 -17.0429504387 -7.52E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001577221 -0.0001577221
+ Core density on regular grids: 8.0023471379 0.0023471379
+ Total charge density on r-space grids: 0.0021894158
+ Total charge density g-space grids: 0.0021894158
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00007586 -17.0429274640 2.30E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001577217 -0.0001577217
+ Core density on regular grids: 8.0023471379 0.0023471379
+ Total charge density on r-space grids: 0.0021894162
+ Total charge density g-space grids: 0.0021894162
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00003925 -17.0431173530 -1.90E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001577287 -0.0001577287
+ Core density on regular grids: 8.0023471379 0.0023471379
+ Total charge density on r-space grids: 0.0021894092
+ Total charge density g-space grids: 0.0021894092
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00001065 -17.0430296085 8.77E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001577296 -0.0001577296
+ Core density on regular grids: 8.0023471379 0.0023471379
+ Total charge density on r-space grids: 0.0021894083
+ Total charge density g-space grids: 0.0021894083
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00000760 -17.0430539669 -2.44E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -8.0001577296 -0.0001577296
+ Core density on regular grids: 8.0023471379 0.0023471379
+ Total charge density on r-space grids: 0.0021894083
+ Total charge density g-space grids: 0.0021894083
+
+ Overlap energy of the core charge distribution: 0.00000000277533
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.37391117009545
+ Hartree energy: 18.38690237032429
+ Exchange-correlation energy: -3.97097696413449
+
+ Total energy: -17.04305396685425
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.596416 -0.596416
+ 2 H 2 0.696012 0.303988
+ 3 H 2 0.707573 0.292427
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.570 -0.570
+ 2 H 2 1.000 0.733 0.267
+ 3 H 2 1.000 0.697 0.303
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001577311 -0.0001577311
+ Core density on regular grids: 8.0023471379 0.0023471379
+ Total charge density on r-space grids: 0.0021894068
+ Total charge density g-space grids: 0.0021894068
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.043049456687193
+
+
+ -------- Informations at step = 17 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.0430494567
+ Real energy change = 0.0839745244
+ Predicted change in energy = -0.0770207082
+ Scaling factor = 0.6947045486
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 2.144
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2189931398
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2970336831
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1276339443
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 18
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000154159 -0.0000154159
+ Core density on regular grids: 7.9996965953 -0.0003034047
+ Total charge density on r-space grids: -0.0003188206
+ Total charge density g-space grids: -0.0003188206
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.65234809 -17.0365360471 -1.70E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000894482 -0.0000894482
+ Core density on regular grids: 7.9996965953 -0.0003034047
+ Total charge density on r-space grids: -0.0003928529
+ Total charge density g-space grids: -0.0003928529
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.25860465 -16.6889273645 3.48E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001248071 -0.0001248071
+ Core density on regular grids: 7.9996965953 -0.0003034047
+ Total charge density on r-space grids: -0.0004282118
+ Total charge density g-space grids: -0.0004282118
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.12215247 -17.3665607372 -6.78E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001245950 -0.0001245950
+ Core density on regular grids: 7.9996965953 -0.0003034047
+ Total charge density on r-space grids: -0.0004279997
+ Total charge density g-space grids: -0.0004279997
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.04352330 -16.9889155274 3.78E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001227667 -0.0001227667
+ Core density on regular grids: 7.9996965953 -0.0003034047
+ Total charge density on r-space grids: -0.0004261714
+ Total charge density g-space grids: -0.0004261714
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00306976 -17.1350770582 -1.46E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001221486 -0.0001221486
+ Core density on regular grids: 7.9996965953 -0.0003034047
+ Total charge density on r-space grids: -0.0004255533
+ Total charge density g-space grids: -0.0004255533
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00143154 -17.1220739171 1.30E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001217323 -0.0001217323
+ Core density on regular grids: 7.9996965953 -0.0003034047
+ Total charge density on r-space grids: -0.0004251371
+ Total charge density g-space grids: -0.0004251371
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00027633 -17.1163087457 5.77E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001216482 -0.0001216482
+ Core density on regular grids: 7.9996965953 -0.0003034047
+ Total charge density on r-space grids: -0.0004250529
+ Total charge density g-space grids: -0.0004250529
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00023788 -17.1152262980 1.08E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001215168 -0.0001215168
+ Core density on regular grids: 7.9996965953 -0.0003034047
+ Total charge density on r-space grids: -0.0004249215
+ Total charge density g-space grids: -0.0004249215
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00010264 -17.1149496885 2.77E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001215079 -0.0001215079
+ Core density on regular grids: 7.9996965953 -0.0003034047
+ Total charge density on r-space grids: -0.0004249126
+ Total charge density g-space grids: -0.0004249126
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00007601 -17.1147187164 2.31E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001214882 -0.0001214882
+ Core density on regular grids: 7.9996965953 -0.0003034047
+ Total charge density on r-space grids: -0.0004248930
+ Total charge density g-space grids: -0.0004248930
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00002415 -17.1148229296 -1.04E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001214877 -0.0001214877
+ Core density on regular grids: 7.9996965953 -0.0003034047
+ Total charge density on r-space grids: -0.0004248924
+ Total charge density g-space grids: -0.0004248924
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00002094 -17.1147582034 6.47E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001214827 -0.0001214827
+ Core density on regular grids: 7.9996965953 -0.0003034047
+ Total charge density on r-space grids: -0.0004248875
+ Total charge density g-space grids: -0.0004248875
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.00000639 -17.1148212912 -6.31E-05
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -8.0001214827 -0.0001214827
+ Core density on regular grids: 7.9996965953 -0.0003034047
+ Total charge density on r-space grids: -0.0004248875
+ Total charge density g-space grids: -0.0004248875
+
+ Overlap energy of the core charge distribution: 0.00000000747696
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.45299562117781
+ Hartree energy: 18.26873045939535
+ Exchange-correlation energy: -4.00365683332022
+
+ Total energy: -17.11482129118493
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.602449 -0.602449
+ 2 H 2 0.693813 0.306187
+ 3 H 2 0.703738 0.296262
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.571 -0.571
+ 2 H 2 1.000 0.734 0.266
+ 3 H 2 1.000 0.695 0.305
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001214819 -0.0001214819
+ Core density on regular grids: 7.9996965953 -0.0003034047
+ Total charge density on r-space grids: -0.0004248866
+ Total charge density g-space grids: -0.0004248866
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.114792388807629
+
+
+ -------- Informations at step = 18 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1147923888
+ Real energy change = -0.0717429321
+ Predicted change in energy = -0.0891919476
+ Scaling factor = 0.6947045486
+ Step size = 0.3696800505
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 2.292
+
+ Convergence check :
+ Max. step size = 0.3696800505
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.1625446485
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2208911577
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1201676018
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 19
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.04168
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002124549 -0.0002124549
+ Core density on regular grids: 7.9994801504 -0.0005198496
+ Total charge density on r-space grids: -0.0007323045
+ Total charge density g-space grids: -0.0007323045
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.66463433 -17.0934729680 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001576697 -0.0001576697
+ Core density on regular grids: 7.9994801504 -0.0005198496
+ Total charge density on r-space grids: -0.0006775193
+ Total charge density g-space grids: -0.0006775193
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.19641387 -16.8680153555 2.25E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000947858 -0.0000947858
+ Core density on regular grids: 7.9994801504 -0.0005198496
+ Total charge density on r-space grids: -0.0006146354
+ Total charge density g-space grids: -0.0006146354
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.08404495 -17.2813854830 -4.13E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001060961 -0.0001060961
+ Core density on regular grids: 7.9994801504 -0.0005198496
+ Total charge density on r-space grids: -0.0006259457
+ Total charge density g-space grids: -0.0006259457
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.03474729 -16.9792847253 3.02E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001053485 -0.0001053485
+ Core density on regular grids: 7.9994801504 -0.0005198496
+ Total charge density on r-space grids: -0.0006251981
+ Total charge density g-space grids: -0.0006251981
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00096052 -17.1379931843 -1.59E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001053478 -0.0001053478
+ Core density on regular grids: 7.9994801504 -0.0005198496
+ Total charge density on r-space grids: -0.0006251974
+ Total charge density g-space grids: -0.0006251974
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00024247 -17.1356104345 2.38E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001053331 -0.0001053331
+ Core density on regular grids: 7.9994801504 -0.0005198496
+ Total charge density on r-space grids: -0.0006251827
+ Total charge density g-space grids: -0.0006251827
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00010776 -17.1351630617 4.47E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001053177 -0.0001053177
+ Core density on regular grids: 7.9994801504 -0.0005198496
+ Total charge density on r-space grids: -0.0006251674
+ Total charge density g-space grids: -0.0006251674
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00009610 -17.1349193572 2.44E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001053127 -0.0001053127
+ Core density on regular grids: 7.9994801504 -0.0005198496
+ Total charge density on r-space grids: -0.0006251623
+ Total charge density g-space grids: -0.0006251623
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00004827 -17.1348118631 1.07E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001053167 -0.0001053167
+ Core density on regular grids: 7.9994801504 -0.0005198496
+ Total charge density on r-space grids: -0.0006251663
+ Total charge density g-space grids: -0.0006251663
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00003988 -17.1347109336 1.01E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001053108 -0.0001053108
+ Core density on regular grids: 7.9994801504 -0.0005198496
+ Total charge density on r-space grids: -0.0006251604
+ Total charge density g-space grids: -0.0006251604
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00001802 -17.1348341905 -1.23E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001053123 -0.0001053123
+ Core density on regular grids: 7.9994801504 -0.0005198496
+ Total charge density on r-space grids: -0.0006251619
+ Total charge density g-space grids: -0.0006251619
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00000395 -17.1347638559 7.03E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -8.0001053123 -0.0001053123
+ Core density on regular grids: 7.9994801504 -0.0005198496
+ Total charge density on r-space grids: -0.0006251619
+ Total charge density g-space grids: -0.0006251619
+
+ Overlap energy of the core charge distribution: 0.00000000205292
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.44735126166666
+ Hartree energy: 18.25849723629858
+ Exchange-correlation energy: -4.00772180999399
+
+ Total energy: -17.13476385589067
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.585394 -0.585394
+ 2 H 2 0.699396 0.300604
+ 3 H 2 0.715210 0.284790
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.561 -0.561
+ 2 H 2 1.000 0.732 0.268
+ 3 H 2 1.000 0.707 0.293
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001053115 -0.0001053115
+ Core density on regular grids: 7.9994801504 -0.0005198496
+ Total charge density on r-space grids: -0.0006251611
+ Total charge density g-space grids: -0.0006251611
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.134764750508999
+
+
+ -------- Informations at step = 19 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1347647505
+ Real energy change = -0.0199723617
+ Predicted change in energy = -0.2193260825
+ Scaling factor = 0.0416751578
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 2.120
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2183922355
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2834190635
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1089327507
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 20
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001299228 -0.0001299228
+ Core density on regular grids: 8.0028017595 0.0028017595
+ Total charge density on r-space grids: 0.0026718367
+ Total charge density g-space grids: 0.0026718367
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.21680978 -17.0740412466 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001357684 -0.0001357684
+ Core density on regular grids: 8.0028017595 0.0028017595
+ Total charge density on r-space grids: 0.0026659911
+ Total charge density g-space grids: 0.0026659911
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00804508 -17.0685219530 5.52E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001380842 -0.0001380842
+ Core density on regular grids: 8.0028017595 0.0028017595
+ Total charge density on r-space grids: 0.0026636753
+ Total charge density g-space grids: 0.0026636753
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.01015412 -17.0687510200 -2.29E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001384223 -0.0001384223
+ Core density on regular grids: 8.0028017595 0.0028017595
+ Total charge density on r-space grids: 0.0026633371
+ Total charge density g-space grids: 0.0026633371
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.01083653 -17.0442834208 2.45E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001386053 -0.0001386053
+ Core density on regular grids: 8.0028017595 0.0028017595
+ Total charge density on r-space grids: 0.0026631541
+ Total charge density g-space grids: 0.0026631541
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00147694 -17.0869257663 -4.26E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001385029 -0.0001385029
+ Core density on regular grids: 8.0028017595 0.0028017595
+ Total charge density on r-space grids: 0.0026632566
+ Total charge density g-space grids: 0.0026632566
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00018960 -17.0815429172 5.38E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001384527 -0.0001384527
+ Core density on regular grids: 8.0028017595 0.0028017595
+ Total charge density on r-space grids: 0.0026633068
+ Total charge density g-space grids: 0.0026633068
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00008960 -17.0806392280 9.04E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001384436 -0.0001384436
+ Core density on regular grids: 8.0028017595 0.0028017595
+ Total charge density on r-space grids: 0.0026633159
+ Total charge density g-space grids: 0.0026633159
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00002993 -17.0804456196 1.94E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001384283 -0.0001384283
+ Core density on regular grids: 8.0028017595 0.0028017595
+ Total charge density on r-space grids: 0.0026633312
+ Total charge density g-space grids: 0.0026633312
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002379 -17.0803333278 1.12E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001384270 -0.0001384270
+ Core density on regular grids: 8.0028017595 0.0028017595
+ Total charge density on r-space grids: 0.0026633325
+ Total charge density g-space grids: 0.0026633325
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00001157 -17.0803221539 1.12E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001384247 -0.0001384247
+ Core density on regular grids: 8.0028017595 0.0028017595
+ Total charge density on r-space grids: 0.0026633347
+ Total charge density g-space grids: 0.0026633347
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000434 -17.0803430304 -2.09E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -8.0001384247 -0.0001384247
+ Core density on regular grids: 8.0028017595 0.0028017595
+ Total charge density on r-space grids: 0.0026633347
+ Total charge density g-space grids: 0.0026633347
+
+ Overlap energy of the core charge distribution: 0.00000000012378
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.41593828259604
+ Hartree energy: 18.33587105121332
+ Exchange-correlation energy: -3.99926181837420
+
+ Total energy: -17.08034303035589
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.598754 -0.598754
+ 2 H 2 0.699208 0.300792
+ 3 H 2 0.702038 0.297962
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.571 -0.571
+ 2 H 2 1.000 0.720 0.280
+ 3 H 2 1.000 0.708 0.292
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001384250 -0.0001384250
+ Core density on regular grids: 8.0028017595 0.0028017595
+ Total charge density on r-space grids: 0.0026633344
+ Total charge density g-space grids: 0.0026633344
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.080340379220385
+
+
+ -------- Informations at step = 20 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.0803403792
+ Real energy change = 0.0544243713
+ Predicted change in energy = -0.0474742241
+ Scaling factor = 0.0416751578
+ Step size = 0.2381733912
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 1.983
+
+ Convergence check :
+ Max. step size = 0.2381733912
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.1250840445
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2356917945
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1178428546
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 21
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001378907 -0.0001378907
+ Core density on regular grids: 8.0003324186 0.0003324186
+ Total charge density on r-space grids: 0.0001945278
+ Total charge density g-space grids: 0.0001945278
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.23650749 -17.1203830875 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001420484 -0.0001420484
+ Core density on regular grids: 8.0003324186 0.0003324186
+ Total charge density on r-space grids: 0.0001903701
+ Total charge density g-space grids: 0.0001903701
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.01647982 -17.0741432581 4.62E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001418584 -0.0001418584
+ Core density on regular grids: 8.0003324186 0.0003324186
+ Total charge density on r-space grids: 0.0001905601
+ Total charge density g-space grids: 0.0001905601
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.02434695 -17.1147588711 -4.06E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001420619 -0.0001420619
+ Core density on regular grids: 8.0003324186 0.0003324186
+ Total charge density on r-space grids: 0.0001903567
+ Total charge density g-space grids: 0.0001903567
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.01608099 -17.0622475605 5.25E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001423417 -0.0001423417
+ Core density on regular grids: 8.0003324186 0.0003324186
+ Total charge density on r-space grids: 0.0001900768
+ Total charge density g-space grids: 0.0001900768
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00062015 -17.1284780855 -6.62E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001424199 -0.0001424199
+ Core density on regular grids: 8.0003324186 0.0003324186
+ Total charge density on r-space grids: 0.0001899986
+ Total charge density g-space grids: 0.0001899986
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00027615 -17.1278039036 6.74E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001424507 -0.0001424507
+ Core density on regular grids: 8.0003324186 0.0003324186
+ Total charge density on r-space grids: 0.0001899679
+ Total charge density g-space grids: 0.0001899679
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00005545 -17.1280862683 -2.82E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001424706 -0.0001424706
+ Core density on regular grids: 8.0003324186 0.0003324186
+ Total charge density on r-space grids: 0.0001899479
+ Total charge density g-space grids: 0.0001899479
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00005208 -17.1281461827 -5.99E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001424813 -0.0001424813
+ Core density on regular grids: 8.0003324186 0.0003324186
+ Total charge density on r-space grids: 0.0001899373
+ Total charge density g-space grids: 0.0001899373
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002982 -17.1281693364 -2.32E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001424863 -0.0001424863
+ Core density on regular grids: 8.0003324186 0.0003324186
+ Total charge density on r-space grids: 0.0001899323
+ Total charge density g-space grids: 0.0001899323
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000991 -17.1281817853 -1.24E-05
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -8.0001424863 -0.0001424863
+ Core density on regular grids: 8.0003324186 0.0003324186
+ Total charge density on r-space grids: 0.0001899323
+ Total charge density g-space grids: 0.0001899323
+
+ Overlap energy of the core charge distribution: 0.00000000022171
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.45824165899028
+ Hartree energy: 18.25952805685268
+ Exchange-correlation energy: -4.01306095547521
+
+ Total energy: -17.12818178532537
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.619006 -0.619006
+ 2 H 2 0.690804 0.309196
+ 3 H 2 0.690190 0.309810
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.580 -0.580
+ 2 H 2 1.000 0.716 0.284
+ 3 H 2 1.000 0.704 0.296
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001424857 -0.0001424857
+ Core density on regular grids: 8.0003324186 0.0003324186
+ Total charge density on r-space grids: 0.0001899328
+ Total charge density g-space grids: 0.0001899328
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.128184314814767
+
+
+ -------- Informations at step = 21 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1281843148
+ Real energy change = -0.0478439356
+ Predicted change in energy = -0.0194666153
+ Scaling factor = 0.0416751578
+ Step size = 0.1121659540
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 1.816
+
+ Convergence check :
+ Max. step size = 0.1121659540
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0510755773
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2653914065
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1376154443
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 22
+ --------------------------
+
+ Step is scaled; Scaling factor = 0.00135
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001798546 -0.0001798546
+ Core density on regular grids: 7.9998827264 -0.0001172736
+ Total charge density on r-space grids: -0.0002971283
+ Total charge density g-space grids: -0.0002971283
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.31483015 -17.1242143508 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002112956 -0.0002112956
+ Core density on regular grids: 7.9998827264 -0.0001172736
+ Total charge density on r-space grids: -0.0003285692
+ Total charge density g-space grids: -0.0003285692
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.02724772 -17.1539713897 -2.98E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002379592 -0.0002379592
+ Core density on regular grids: 7.9998827264 -0.0001172736
+ Total charge density on r-space grids: -0.0003552328
+ Total charge density g-space grids: -0.0003552328
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00795255 -17.1312308169 2.27E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002385581 -0.0002385581
+ Core density on regular grids: 7.9998827264 -0.0001172736
+ Total charge density on r-space grids: -0.0003558317
+ Total charge density g-space grids: -0.0003558317
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00850668 -17.1182569958 1.30E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002383232 -0.0002383232
+ Core density on regular grids: 7.9998827264 -0.0001172736
+ Total charge density on r-space grids: -0.0003555968
+ Total charge density g-space grids: -0.0003555968
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00270526 -17.1489320590 -3.07E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002382680 -0.0002382680
+ Core density on regular grids: 7.9998827264 -0.0001172736
+ Total charge density on r-space grids: -0.0003555416
+ Total charge density g-space grids: -0.0003555416
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00020399 -17.1373225945 1.16E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002381988 -0.0002381988
+ Core density on regular grids: 7.9998827264 -0.0001172736
+ Total charge density on r-space grids: -0.0003554724
+ Total charge density g-space grids: -0.0003554724
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00004579 -17.1369103491 4.12E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002381930 -0.0002381930
+ Core density on regular grids: 7.9998827264 -0.0001172736
+ Total charge density on r-space grids: -0.0003554667
+ Total charge density g-space grids: -0.0003554667
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00003538 -17.1367800316 1.30E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002381780 -0.0002381780
+ Core density on regular grids: 7.9998827264 -0.0001172736
+ Total charge density on r-space grids: -0.0003554516
+ Total charge density g-space grids: -0.0003554516
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002001 -17.1367394933 4.05E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002381740 -0.0002381740
+ Core density on regular grids: 7.9998827264 -0.0001172736
+ Total charge density on r-space grids: -0.0003554476
+ Total charge density g-space grids: -0.0003554476
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000851 -17.1367405054 -1.01E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -8.0002381740 -0.0002381740
+ Core density on regular grids: 7.9998827264 -0.0001172736
+ Total charge density on r-space grids: -0.0003554476
+ Total charge density g-space grids: -0.0003554476
+
+ Overlap energy of the core charge distribution: 0.00000000196371
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.61364011098401
+ Hartree energy: 18.13905676415935
+ Exchange-correlation energy: -4.05654683656576
+
+ Total energy: -17.13674050537353
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.691871 -0.691871
+ 2 H 2 0.658415 0.341585
+ 3 H 2 0.649713 0.350287
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.613 -0.613
+ 2 H 2 1.000 0.693 0.307
+ 3 H 2 1.000 0.694 0.306
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002381733 -0.0002381733
+ Core density on regular grids: 7.9998827264 -0.0001172736
+ Total charge density on r-space grids: -0.0003554469
+ Total charge density g-space grids: -0.0003554469
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.136741389325159
+
+
+ -------- Informations at step = 22 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1367413893
+ Real energy change = -0.0085570745
+ Predicted change in energy = -0.1669471363
+ Scaling factor = 0.0013518958
+ Step size = 0.4724315332
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 1.817
+
+ Convergence check :
+ Max. step size = 0.4724315332
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.2214292466
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2831536432
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1509123451
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 23
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0003662181 -0.0003662181
+ Core density on regular grids: 8.0006564769 0.0006564769
+ Total charge density on r-space grids: 0.0002902588
+ Total charge density g-space grids: 0.0002902588
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.34171341 -17.0999487411 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0003173842 -0.0003173842
+ Core density on regular grids: 8.0006564769 0.0006564769
+ Total charge density on r-space grids: 0.0003390927
+ Total charge density g-space grids: 0.0003390927
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.06051884 -16.9484340884 1.52E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002692763 -0.0002692763
+ Core density on regular grids: 8.0006564769 0.0006564769
+ Total charge density on r-space grids: 0.0003872006
+ Total charge density g-space grids: 0.0003872006
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.02811052 -17.1454289606 -1.97E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002767313 -0.0002767313
+ Core density on regular grids: 8.0006564769 0.0006564769
+ Total charge density on r-space grids: 0.0003797457
+ Total charge density g-space grids: 0.0003797457
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.01513562 -17.0546216532 9.08E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002767132 -0.0002767132
+ Core density on regular grids: 8.0006564769 0.0006564769
+ Total charge density on r-space grids: 0.0003797637
+ Total charge density g-space grids: 0.0003797637
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00088985 -17.1155544571 -6.09E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002766895 -0.0002766895
+ Core density on regular grids: 8.0006564769 0.0006564769
+ Total charge density on r-space grids: 0.0003797875
+ Total charge density g-space grids: 0.0003797875
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00017009 -17.1158720899 -3.18E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002767229 -0.0002767229
+ Core density on regular grids: 8.0006564769 0.0006564769
+ Total charge density on r-space grids: 0.0003797541
+ Total charge density g-space grids: 0.0003797541
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00003563 -17.1161692668 -2.97E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002767297 -0.0002767297
+ Core density on regular grids: 8.0006564769 0.0006564769
+ Total charge density on r-space grids: 0.0003797472
+ Total charge density g-space grids: 0.0003797472
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00002233 -17.1162405292 -7.13E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002767303 -0.0002767303
+ Core density on regular grids: 8.0006564769 0.0006564769
+ Total charge density on r-space grids: 0.0003797467
+ Total charge density g-space grids: 0.0003797467
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00001167 -17.1162839271 -4.34E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002767351 -0.0002767351
+ Core density on regular grids: 8.0006564769 0.0006564769
+ Total charge density on r-space grids: 0.0003797419
+ Total charge density g-space grids: 0.0003797419
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000837 -17.1162759113 8.02E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -8.0002767351 -0.0002767351
+ Core density on regular grids: 8.0006564769 0.0006564769
+ Total charge density on r-space grids: 0.0003797419
+ Total charge density g-space grids: 0.0003797419
+
+ Overlap energy of the core charge distribution: 0.00000001079706
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.70064962861960
+ Hartree energy: 18.09434061639501
+ Exchange-correlation energy: -4.07837562123170
+
+ Total energy: -17.11627591133487
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.724973 -0.724973
+ 2 H 2 0.635112 0.364888
+ 3 H 2 0.639915 0.360085
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.627 -0.627
+ 2 H 2 1.000 0.677 0.323
+ 3 H 2 1.000 0.695 0.305
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002767340 -0.0002767340
+ Core density on regular grids: 8.0006564769 0.0006564769
+ Total charge density on r-space grids: 0.0003797430
+ Total charge density g-space grids: 0.0003797430
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.116284194014657
+
+
+ -------- Informations at step = 23 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1162841940
+ Real energy change = 0.0204571953
+ Predicted change in energy = -0.0271235520
+ Scaling factor = 0.0013518958
+ Step size = 0.2279123466
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 1.809
+
+ Convergence check :
+ Max. step size = 0.2279123466
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.1072859709
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2835636797
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1603096596
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 24
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002050829 -0.0002050829
+ Core density on regular grids: 7.9985089439 -0.0014910561
+ Total charge density on r-space grids: -0.0016961389
+ Total charge density g-space grids: -0.0016961389
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.21144504 -17.1636705316 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002125016 -0.0002125016
+ Core density on regular grids: 7.9985089439 -0.0014910561
+ Total charge density on r-space grids: -0.0017035577
+ Total charge density g-space grids: -0.0017035577
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.03203410 -17.1898231416 -2.62E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002184150 -0.0002184150
+ Core density on regular grids: 7.9985089439 -0.0014910561
+ Total charge density on r-space grids: -0.0017094711
+ Total charge density g-space grids: -0.0017094711
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.01388024 -17.1732181378 1.66E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002157323 -0.0002157323
+ Core density on regular grids: 7.9985089439 -0.0014910561
+ Total charge density on r-space grids: -0.0017067884
+ Total charge density g-space grids: -0.0017067884
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.01020059 -17.2112147548 -3.80E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002160377 -0.0002160377
+ Core density on regular grids: 7.9985089439 -0.0014910561
+ Total charge density on r-space grids: -0.0017070938
+ Total charge density g-space grids: -0.0017070938
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00066841 -17.1670251570 4.42E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002160072 -0.0002160072
+ Core density on regular grids: 7.9985089439 -0.0014910561
+ Total charge density on r-space grids: -0.0017070632
+ Total charge density g-space grids: -0.0017070632
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00013616 -17.1673450289 -3.20E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002159735 -0.0002159735
+ Core density on regular grids: 7.9985089439 -0.0014910561
+ Total charge density on r-space grids: -0.0017070296
+ Total charge density g-space grids: -0.0017070296
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00007213 -17.1671829148 1.62E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002159731 -0.0002159731
+ Core density on regular grids: 7.9985089439 -0.0014910561
+ Total charge density on r-space grids: -0.0017070292
+ Total charge density g-space grids: -0.0017070292
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00003680 -17.1671539906 2.89E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002159686 -0.0002159686
+ Core density on regular grids: 7.9985089439 -0.0014910561
+ Total charge density on r-space grids: -0.0017070247
+ Total charge density g-space grids: -0.0017070247
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00001617 -17.1671566629 -2.67E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002159667 -0.0002159667
+ Core density on regular grids: 7.9985089439 -0.0014910561
+ Total charge density on r-space grids: -0.0017070227
+ Total charge density g-space grids: -0.0017070227
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000837 -17.1671671827 -1.05E-05
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -8.0002159667 -0.0002159667
+ Core density on regular grids: 7.9985089439 -0.0014910561
+ Total charge density on r-space grids: -0.0017070227
+ Total charge density g-space grids: -0.0017070227
+
+ Overlap energy of the core charge distribution: 0.00000001596275
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.74763198150822
+ Hartree energy: 18.01421721931388
+ Exchange-correlation energy: -4.09612585359868
+
+ Total energy: -17.16716718272867
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.703173 -0.703173
+ 2 H 2 0.651008 0.348992
+ 3 H 2 0.645819 0.354181
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.607 -0.607
+ 2 H 2 1.000 0.693 0.307
+ 3 H 2 1.000 0.701 0.299
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002159670 -0.0002159670
+ Core density on regular grids: 7.9985089439 -0.0014910561
+ Total charge density on r-space grids: -0.0017070231
+ Total charge density g-space grids: -0.0017070231
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.167168228926627
+
+
+ -------- Informations at step = 24 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1671682289
+ Real energy change = -0.0508840349
+ Predicted change in energy = -0.0491247826
+ Scaling factor = 0.0013518958
+ Step size = 0.1622146538
+ Trust radius = 0.4724315332
+ Decrease in energy = NO
+ Used time = 1.815
+
+ Convergence check :
+ Max. step size = 0.1622146538
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0828447425
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2140607835
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1227683769
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 25
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001659125 -0.0001659125
+ Core density on regular grids: 7.9975435563 -0.0024564437
+ Total charge density on r-space grids: -0.0026223562
+ Total charge density g-space grids: -0.0026223562
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.32878332 -17.1688753695 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001820336 -0.0001820336
+ Core density on regular grids: 7.9975435563 -0.0024564437
+ Total charge density on r-space grids: -0.0026384773
+ Total charge density g-space grids: -0.0026384773
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.02732536 -17.3071562996 -1.38E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002041980 -0.0002041980
+ Core density on regular grids: 7.9975435563 -0.0024564437
+ Total charge density on r-space grids: -0.0026606417
+ Total charge density g-space grids: -0.0026606417
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.04038733 -17.1919772243 1.15E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002029902 -0.0002029902
+ Core density on regular grids: 7.9975435563 -0.0024564437
+ Total charge density on r-space grids: -0.0026594340
+ Total charge density g-space grids: -0.0026594340
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.01588031 -17.2448416740 -5.29E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002027340 -0.0002027340
+ Core density on regular grids: 7.9975435563 -0.0024564437
+ Total charge density on r-space grids: -0.0026591777
+ Total charge density g-space grids: -0.0026591777
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00145741 -17.1773489307 6.75E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002027414 -0.0002027414
+ Core density on regular grids: 7.9975435563 -0.0024564437
+ Total charge density on r-space grids: -0.0026591851
+ Total charge density g-space grids: -0.0026591851
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00022174 -17.1789337674 -1.58E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002027419 -0.0002027419
+ Core density on regular grids: 7.9975435563 -0.0024564437
+ Total charge density on r-space grids: -0.0026591857
+ Total charge density g-space grids: -0.0026591857
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00007897 -17.1790195066 -8.57E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002027295 -0.0002027295
+ Core density on regular grids: 7.9975435563 -0.0024564437
+ Total charge density on r-space grids: -0.0026591732
+ Total charge density g-space grids: -0.0026591732
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00003078 -17.1790072082 1.23E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002027337 -0.0002027337
+ Core density on regular grids: 7.9975435563 -0.0024564437
+ Total charge density on r-space grids: -0.0026591775
+ Total charge density g-space grids: -0.0026591775
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00001647 -17.1789913856 1.58E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002027317 -0.0002027317
+ Core density on regular grids: 7.9975435563 -0.0024564437
+ Total charge density on r-space grids: -0.0026591754
+ Total charge density g-space grids: -0.0026591754
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000811 -17.1789769514 1.44E-05
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -8.0002027317 -0.0002027317
+ Core density on regular grids: 7.9975435563 -0.0024564437
+ Total charge density on r-space grids: -0.0026591754
+ Total charge density g-space grids: -0.0026591754
+
+ Overlap energy of the core charge distribution: 0.00000000406053
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.67282602679873
+ Hartree energy: 18.05558294175142
+ Exchange-correlation energy: -4.07449537811676
+
+ Total energy: -17.17897695142091
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.703667 -0.703667
+ 2 H 2 0.653736 0.346264
+ 3 H 2 0.642597 0.357403
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.614 -0.614
+ 2 H 2 1.000 0.695 0.305
+ 3 H 2 1.000 0.692 0.308
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002027325 -0.0002027325
+ Core density on regular grids: 7.9975435563 -0.0024564437
+ Total charge density on r-space grids: -0.0026591762
+ Total charge density g-space grids: -0.0026591762
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.178965827192947
+
+
+ -------- Informations at step = 25 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1789658272
+ Real energy change = -0.0117975983
+ Predicted change in energy = -0.0120727753
+ Scaling factor = 0.0013518958
+ Step size = 0.0928701838
+ Trust radius = 0.4724315332
+ Decrease in energy = YES
+ Used time = 1.814
+
+ Convergence check :
+ Max. step size = 0.0928701838
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0390794029
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.1645460152
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0807897182
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 26
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002155403 -0.0002155403
+ Core density on regular grids: 7.9973577768 -0.0026422232
+ Total charge density on r-space grids: -0.0028577634
+ Total charge density g-space grids: -0.0028577634
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.20264291 -17.1754898180 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002153457 -0.0002153457
+ Core density on regular grids: 7.9973577768 -0.0026422232
+ Total charge density on r-space grids: -0.0028575689
+ Total charge density g-space grids: -0.0028575689
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.07403636 -16.9353765315 2.40E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002052655 -0.0002052655
+ Core density on regular grids: 7.9973577768 -0.0026422232
+ Total charge density on r-space grids: -0.0028474887
+ Total charge density g-space grids: -0.0028474887
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.02779916 -17.2461786105 -3.11E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002052856 -0.0002052856
+ Core density on regular grids: 7.9973577768 -0.0026422232
+ Total charge density on r-space grids: -0.0028475087
+ Total charge density g-space grids: -0.0028475087
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00382099 -17.1692737563 7.69E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002053655 -0.0002053655
+ Core density on regular grids: 7.9973577768 -0.0026422232
+ Total charge density on r-space grids: -0.0028475887
+ Total charge density g-space grids: -0.0028475887
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00044305 -17.1835110685 -1.42E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002053159 -0.0002053159
+ Core density on regular grids: 7.9973577768 -0.0026422232
+ Total charge density on r-space grids: -0.0028475391
+ Total charge density g-space grids: -0.0028475391
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00024604 -17.1821867241 1.32E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002053014 -0.0002053014
+ Core density on regular grids: 7.9973577768 -0.0026422232
+ Total charge density on r-space grids: -0.0028475246
+ Total charge density g-space grids: -0.0028475246
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00010619 -17.1816586029 5.28E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002053016 -0.0002053016
+ Core density on regular grids: 7.9973577768 -0.0026422232
+ Total charge density on r-space grids: -0.0028475247
+ Total charge density g-space grids: -0.0028475247
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00005143 -17.1815427492 1.16E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002052961 -0.0002052961
+ Core density on regular grids: 7.9973577768 -0.0026422232
+ Total charge density on r-space grids: -0.0028475192
+ Total charge density g-space grids: -0.0028475192
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002437 -17.1815390351 3.71E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002052967 -0.0002052967
+ Core density on regular grids: 7.9973577768 -0.0026422232
+ Total charge density on r-space grids: -0.0028475199
+ Total charge density g-space grids: -0.0028475199
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000764 -17.1815373887 1.65E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -8.0002052967 -0.0002052967
+ Core density on regular grids: 7.9973577768 -0.0026422232
+ Total charge density on r-space grids: -0.0028475199
+ Total charge density g-space grids: -0.0028475199
+
+ Overlap energy of the core charge distribution: 0.00000000478383
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.67841739607865
+ Hartree energy: 18.04880018955818
+ Exchange-correlation energy: -4.07586443322819
+
+ Total energy: -17.18153738872238
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.706239 -0.706239
+ 2 H 2 0.651390 0.348610
+ 3 H 2 0.642372 0.357628
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.614 -0.614
+ 2 H 2 1.000 0.693 0.307
+ 3 H 2 1.000 0.693 0.307
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002052960 -0.0002052960
+ Core density on regular grids: 7.9973577768 -0.0026422232
+ Total charge density on r-space grids: -0.0028475191
+ Total charge density g-space grids: -0.0028475191
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.181549329323879
+
+
+ -------- Informations at step = 26 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1815493293
+ Real energy change = -0.0025835021
+ Predicted change in energy = -0.0026917926
+ Scaling factor = 0.0013518958
+ Step size = 0.0297257588
+ Trust radius = 0.4724315332
+ Decrease in energy = YES
+ Used time = 1.812
+
+ Convergence check :
+ Max. step size = 0.0297257588
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0146208874
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.1898210325
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0903258796
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 27
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002169649 -0.0002169649
+ Core density on regular grids: 7.9971780595 -0.0028219405
+ Total charge density on r-space grids: -0.0030389054
+ Total charge density g-space grids: -0.0030389054
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.14878142 -17.1806084557 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002062233 -0.0002062233
+ Core density on regular grids: 7.9971780595 -0.0028219405
+ Total charge density on r-space grids: -0.0030281638
+ Total charge density g-space grids: -0.0030281638
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.04713713 -17.3350690707 -1.54E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002025751 -0.0002025751
+ Core density on regular grids: 7.9971780595 -0.0028219405
+ Total charge density on r-space grids: -0.0030245156
+ Total charge density g-space grids: -0.0030245156
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.01948997 -17.1416384508 1.93E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002032119 -0.0002032119
+ Core density on regular grids: 7.9971780595 -0.0028219405
+ Total charge density on r-space grids: -0.0030251524
+ Total charge density g-space grids: -0.0030251524
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00434471 -17.1934091842 -5.18E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002032152 -0.0002032152
+ Core density on regular grids: 7.9971780595 -0.0028219405
+ Total charge density on r-space grids: -0.0030251557
+ Total charge density g-space grids: -0.0030251557
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00058402 -17.1813199223 1.21E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002032509 -0.0002032509
+ Core density on regular grids: 7.9971780595 -0.0028219405
+ Total charge density on r-space grids: -0.0030251914
+ Total charge density g-space grids: -0.0030251914
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00016592 -17.1827629935 -1.44E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002032715 -0.0002032715
+ Core density on regular grids: 7.9971780595 -0.0028219405
+ Total charge density on r-space grids: -0.0030252120
+ Total charge density g-space grids: -0.0030252120
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00006232 -17.1831750796 -4.12E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002032707 -0.0002032707
+ Core density on regular grids: 7.9971780595 -0.0028219405
+ Total charge density on r-space grids: -0.0030252113
+ Total charge density g-space grids: -0.0030252113
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00002464 -17.1832560619 -8.10E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002032763 -0.0002032763
+ Core density on regular grids: 7.9971780595 -0.0028219405
+ Total charge density on r-space grids: -0.0030252168
+ Total charge density g-space grids: -0.0030252168
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00001882 -17.1832573585 -1.30E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002032768 -0.0002032768
+ Core density on regular grids: 7.9971780595 -0.0028219405
+ Total charge density on r-space grids: -0.0030252173
+ Total charge density g-space grids: -0.0030252173
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000552 -17.1832604639 -3.11E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -8.0002032768 -0.0002032768
+ Core density on regular grids: 7.9971780595 -0.0028219405
+ Total charge density on r-space grids: -0.0030252173
+ Total charge density g-space grids: -0.0030252173
+
+ Overlap energy of the core charge distribution: 0.00000000440617
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.67516240475044
+ Hartree energy: 18.04916019084418
+ Exchange-correlation energy: -4.07469251803282
+
+ Total energy: -17.18326046394686
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.709072 -0.709072
+ 2 H 2 0.649716 0.350284
+ 3 H 2 0.641213 0.358787
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.616 -0.616
+ 2 H 2 1.000 0.692 0.308
+ 3 H 2 1.000 0.692 0.308
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002032769 -0.0002032769
+ Core density on regular grids: 7.9971780595 -0.0028219405
+ Total charge density on r-space grids: -0.0030252175
+ Total charge density g-space grids: -0.0030252175
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.183249979115104
+
+
+ -------- Informations at step = 27 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1832499791
+ Real energy change = -0.0017006498
+ Predicted change in energy = -0.0012775626
+ Scaling factor = 0.0013518958
+ Step size = 0.0159935738
+ Trust radius = 0.4724315332
+ Decrease in energy = YES
+ Used time = 1.776
+
+ Convergence check :
+ Max. step size = 0.0159935738
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0090054092
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.1897022447
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0948483539
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 28
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001922002 -0.0001922002
+ Core density on regular grids: 7.9970157239 -0.0029842761
+ Total charge density on r-space grids: -0.0031764762
+ Total charge density g-space grids: -0.0031764762
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.05412551 -17.1845584739 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001994815 -0.0001994815
+ Core density on regular grids: 7.9970157239 -0.0029842761
+ Total charge density on r-space grids: -0.0031837576
+ Total charge density g-space grids: -0.0031837576
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.01938107 -17.1248841336 5.97E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002035754 -0.0002035754
+ Core density on regular grids: 7.9970157239 -0.0029842761
+ Total charge density on r-space grids: -0.0031878514
+ Total charge density g-space grids: -0.0031878514
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00760602 -17.2018863892 -7.70E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002031414 -0.0002031414
+ Core density on regular grids: 7.9970157239 -0.0029842761
+ Total charge density on r-space grids: -0.0031874174
+ Total charge density g-space grids: -0.0031874174
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00192372 -17.1806866549 2.12E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002031132 -0.0002031132
+ Core density on regular grids: 7.9970157239 -0.0029842761
+ Total charge density on r-space grids: -0.0031873892
+ Total charge density g-space grids: -0.0031873892
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00023898 -17.1860466659 -5.36E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002030976 -0.0002030976
+ Core density on regular grids: 7.9970157239 -0.0029842761
+ Total charge density on r-space grids: -0.0031873737
+ Total charge density g-space grids: -0.0031873737
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00006635 -17.1853541570 6.93E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002030864 -0.0002030864
+ Core density on regular grids: 7.9970157239 -0.0029842761
+ Total charge density on r-space grids: -0.0031873625
+ Total charge density g-space grids: -0.0031873625
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00002407 -17.1851613998 1.93E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002030868 -0.0002030868
+ Core density on regular grids: 7.9970157239 -0.0029842761
+ Total charge density on r-space grids: -0.0031873628
+ Total charge density g-space grids: -0.0031873628
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00001014 -17.1851284578 3.29E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002030840 -0.0002030840
+ Core density on regular grids: 7.9970157239 -0.0029842761
+ Total charge density on r-space grids: -0.0031873600
+ Total charge density g-space grids: -0.0031873600
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00000953 -17.1851245116 3.95E-06
+
+ *** SCF run converged in 9 steps ***
+
+
+ Electronic density on regular grids: -8.0002030840 -0.0002030840
+ Core density on regular grids: 7.9970157239 -0.0029842761
+ Total charge density on r-space grids: -0.0031873600
+ Total charge density g-space grids: -0.0031873600
+
+ Overlap energy of the core charge distribution: 0.00000000400645
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.67471739908111
+ Hartree energy: 18.04744633558222
+ Exchange-correlation energy: -4.07439770438929
+
+ Total energy: -17.18512451163434
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.711400 -0.711400
+ 2 H 2 0.648471 0.351529
+ 3 H 2 0.640129 0.359871
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.618 -0.618
+ 2 H 2 1.000 0.692 0.308
+ 3 H 2 1.000 0.690 0.310
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002030841 -0.0002030841
+ Core density on regular grids: 7.9970157239 -0.0029842761
+ Total charge density on r-space grids: -0.0031873602
+ Total charge density g-space grids: -0.0031873602
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.185125962159056
+
+
+ -------- Informations at step = 28 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1851259622
+ Real energy change = -0.0018759830
+ Predicted change in energy = -0.0012621830
+ Scaling factor = 0.0013518958
+ Step size = 0.0192255076
+ Trust radius = 0.4724315332
+ Decrease in energy = YES
+ Used time = 1.635
+
+ Convergence check :
+ Max. step size = 0.0192255076
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0080389967
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.1775137222
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0947202824
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 29
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002038332 -0.0002038332
+ Core density on regular grids: 7.9967191036 -0.0032808964
+ Total charge density on r-space grids: -0.0034847296
+ Total charge density g-space grids: -0.0034847296
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.03285483 -17.1887105768 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001995177 -0.0001995177
+ Core density on regular grids: 7.9967191036 -0.0032808964
+ Total charge density on r-space grids: -0.0034804141
+ Total charge density g-space grids: -0.0034804141
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00909281 -17.2152920206 -2.66E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001967437 -0.0001967437
+ Core density on regular grids: 7.9967191036 -0.0032808964
+ Total charge density on r-space grids: -0.0034776401
+ Total charge density g-space grids: -0.0034776401
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00342047 -17.1807585809 3.45E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001969938 -0.0001969938
+ Core density on regular grids: 7.9967191036 -0.0032808964
+ Total charge density on r-space grids: -0.0034778903
+ Total charge density g-space grids: -0.0034778903
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00088608 -17.1907554107 -1.00E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001970091 -0.0001970091
+ Core density on regular grids: 7.9967191036 -0.0032808964
+ Total charge density on r-space grids: -0.0034779055
+ Total charge density g-space grids: -0.0034779055
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00012215 -17.1883723488 2.38E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001970200 -0.0001970200
+ Core density on regular grids: 7.9967191036 -0.0032808964
+ Total charge density on r-space grids: -0.0034779164
+ Total charge density g-space grids: -0.0034779164
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00002287 -17.1887288396 -3.56E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001970247 -0.0001970247
+ Core density on regular grids: 7.9967191036 -0.0032808964
+ Total charge density on r-space grids: -0.0034779211
+ Total charge density g-space grids: -0.0034779211
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00000775 -17.1888336299 -1.05E-04
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0001970247 -0.0001970247
+ Core density on regular grids: 7.9967191036 -0.0032808964
+ Total charge density on r-space grids: -0.0034779211
+ Total charge density g-space grids: -0.0034779211
+
+ Overlap energy of the core charge distribution: 0.00000000300442
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.65983111990387
+ Hartree energy: 18.05434867901607
+ Exchange-correlation energy: -4.07012288591793
+
+ Total energy: -17.18883362990842
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.711055 -0.711055
+ 2 H 2 0.649337 0.350663
+ 3 H 2 0.639608 0.360392
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.619 -0.619
+ 2 H 2 1.000 0.694 0.306
+ 3 H 2 1.000 0.687 0.313
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001970248 -0.0001970248
+ Core density on regular grids: 7.9967191036 -0.0032808964
+ Total charge density on r-space grids: -0.0034779212
+ Total charge density g-space grids: -0.0034779212
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.188847763750317
+
+
+ -------- Informations at step = 29 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1888477638
+ Real energy change = -0.0037218016
+ Predicted change in energy = -0.0028662973
+ Scaling factor = 0.0013518958
+ Step size = 0.0254182479
+ Trust radius = 0.4724315332
+ Decrease in energy = YES
+ Used time = 1.289
+
+ Convergence check :
+ Max. step size = 0.0254182479
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0117223522
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.1413873334
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0855034640
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 30
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001893010 -0.0001893010
+ Core density on regular grids: 7.9964714344 -0.0035285656
+ Total charge density on r-space grids: -0.0037178666
+ Total charge density g-space grids: -0.0037178666
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.03628635 -17.1920786812 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001955129 -0.0001955129
+ Core density on regular grids: 7.9964714344 -0.0035285656
+ Total charge density on r-space grids: -0.0037240785
+ Total charge density g-space grids: -0.0037240785
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.01324676 -17.1555766495 3.65E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001994523 -0.0001994523
+ Core density on regular grids: 7.9964714344 -0.0035285656
+ Total charge density on r-space grids: -0.0037280179
+ Total charge density g-space grids: -0.0037280179
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00384188 -17.2042810369 -4.87E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001990141 -0.0001990141
+ Core density on regular grids: 7.9964714344 -0.0035285656
+ Total charge density on r-space grids: -0.0037275797
+ Total charge density g-space grids: -0.0037275797
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00098577 -17.1903524251 1.39E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001990045 -0.0001990045
+ Core density on regular grids: 7.9964714344 -0.0035285656
+ Total charge density on r-space grids: -0.0037275700
+ Total charge density g-space grids: -0.0037275700
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00015721 -17.1930721990 -2.72E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001989878 -0.0001989878
+ Core density on regular grids: 7.9964714344 -0.0035285656
+ Total charge density on r-space grids: -0.0037275534
+ Total charge density g-space grids: -0.0037275534
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00004426 -17.1925499177 5.22E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001989782 -0.0001989782
+ Core density on regular grids: 7.9964714344 -0.0035285656
+ Total charge density on r-space grids: -0.0037275437
+ Total charge density g-space grids: -0.0037275437
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00001123 -17.1923833637 1.67E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001989783 -0.0001989783
+ Core density on regular grids: 7.9964714344 -0.0035285656
+ Total charge density on r-space grids: -0.0037275439
+ Total charge density g-space grids: -0.0037275439
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00000679 -17.1923664309 1.69E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -8.0001989783 -0.0001989783
+ Core density on regular grids: 7.9964714344 -0.0035285656
+ Total charge density on r-space grids: -0.0037275439
+ Total charge density g-space grids: -0.0037275439
+
+ Overlap energy of the core charge distribution: 0.00000000332447
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.66804645697641
+ Hartree energy: 18.04474955433332
+ Exchange-correlation energy: -4.07227189957965
+
+ Total energy: -17.19236643086029
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.714424 -0.714424
+ 2 H 2 0.647999 0.352001
+ 3 H 2 0.637577 0.362423
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.621 -0.621
+ 2 H 2 1.000 0.694 0.306
+ 3 H 2 1.000 0.685 0.315
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001989762 -0.0001989762
+ Core density on regular grids: 7.9964714344 -0.0035285656
+ Total charge density on r-space grids: -0.0037275418
+ Total charge density g-space grids: -0.0037275418
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.192361073940233
+
+
+ -------- Informations at step = 30 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1923610739
+ Real energy change = -0.0035133102
+ Predicted change in energy = -0.0040284405
+ Scaling factor = 0.0013518958
+ Step size = 0.0498698073
+ Trust radius = 0.4724315332
+ Decrease in energy = YES
+ Used time = 1.467
+
+ Convergence check :
+ Max. step size = 0.0498698073
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0169130459
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.1477433995
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0680254502
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 31
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002029533 -0.0002029533
+ Core density on regular grids: 7.9963423661 -0.0036576339
+ Total charge density on r-space grids: -0.0038605872
+ Total charge density g-space grids: -0.0038605872
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.07102621 -17.1958771231 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001971605 -0.0001971605
+ Core density on regular grids: 7.9963423661 -0.0036576339
+ Total charge density on r-space grids: -0.0038547944
+ Total charge density g-space grids: -0.0038547944
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.01068692 -17.2219265128 -2.60E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001935708 -0.0001935708
+ Core density on regular grids: 7.9963423661 -0.0036576339
+ Total charge density on r-space grids: -0.0038512047
+ Total charge density g-space grids: -0.0038512047
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00346267 -17.1883366093 3.36E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001941484 -0.0001941484
+ Core density on regular grids: 7.9963423661 -0.0036576339
+ Total charge density on r-space grids: -0.0038517823
+ Total charge density g-space grids: -0.0038517823
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00124938 -17.2008534785 -1.25E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001941075 -0.0001941075
+ Core density on regular grids: 7.9963423661 -0.0036576339
+ Total charge density on r-space grids: -0.0038517414
+ Total charge density g-space grids: -0.0038517414
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00010020 -17.1956680950 5.19E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001941303 -0.0001941303
+ Core density on regular grids: 7.9963423661 -0.0036576339
+ Total charge density on r-space grids: -0.0038517642
+ Total charge density g-space grids: -0.0038517642
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00004160 -17.1962297106 -5.62E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001941388 -0.0001941388
+ Core density on regular grids: 7.9963423661 -0.0036576339
+ Total charge density on r-space grids: -0.0038517727
+ Total charge density g-space grids: -0.0038517727
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00000957 -17.1963745429 -1.45E-04
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0001941388 -0.0001941388
+ Core density on regular grids: 7.9963423661 -0.0036576339
+ Total charge density on r-space grids: -0.0038517727
+ Total charge density g-space grids: -0.0038517727
+
+ Overlap energy of the core charge distribution: 0.00000000346815
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.66820580800558
+ Hartree energy: 18.04120611024321
+ Exchange-correlation energy: -4.07289591870301
+
+ Total energy: -17.19637454290090
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.709696 -0.709696
+ 2 H 2 0.650737 0.349263
+ 3 H 2 0.639566 0.360434
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.617 -0.617
+ 2 H 2 1.000 0.696 0.304
+ 3 H 2 1.000 0.687 0.313
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001941402 -0.0001941402
+ Core density on regular grids: 7.9963423661 -0.0036576339
+ Total charge density on r-space grids: -0.0038517741
+ Total charge density g-space grids: -0.0038517741
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.196401061697301
+
+
+ -------- Informations at step = 31 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1964010617
+ Real energy change = -0.0040399878
+ Predicted change in energy = -0.0041184219
+ Scaling factor = 0.0013518958
+ Step size = 0.0337546079
+ Trust radius = 0.4724315332
+ Decrease in energy = YES
+ Used time = 1.297
+
+ Convergence check :
+ Max. step size = 0.0337546079
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0153193105
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0621075956
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0326334639
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 32
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001859378 -0.0001859378
+ Core density on regular grids: 7.9963364349 -0.0036635651
+ Total charge density on r-space grids: -0.0038495029
+ Total charge density g-space grids: -0.0038495029
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.06390849 -17.1969372974 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001920571 -0.0001920571
+ Core density on regular grids: 7.9963364349 -0.0036635651
+ Total charge density on r-space grids: -0.0038556222
+ Total charge density g-space grids: -0.0038556222
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00911195 -17.1791441834 1.78E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001963395 -0.0001963395
+ Core density on regular grids: 7.9963364349 -0.0036635651
+ Total charge density on r-space grids: -0.0038599046
+ Total charge density g-space grids: -0.0038599046
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00368276 -17.2025020147 -2.34E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001959940 -0.0001959940
+ Core density on regular grids: 7.9963364349 -0.0036635651
+ Total charge density on r-space grids: -0.0038595591
+ Total charge density g-space grids: -0.0038595591
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00177696 -17.1908435813 1.17E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001960129 -0.0001960129
+ Core density on regular grids: 7.9963364349 -0.0036635651
+ Total charge density on r-space grids: -0.0038595780
+ Total charge density g-space grids: -0.0038595780
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00012606 -17.1982474077 -7.40E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001959900 -0.0001959900
+ Core density on regular grids: 7.9963364349 -0.0036635651
+ Total charge density on r-space grids: -0.0038595551
+ Total charge density g-space grids: -0.0038595551
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00004288 -17.1976762781 5.71E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001959795 -0.0001959795
+ Core density on regular grids: 7.9963364349 -0.0036635651
+ Total charge density on r-space grids: -0.0038595446
+ Total charge density g-space grids: -0.0038595446
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00001113 -17.1975245641 1.52E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001959778 -0.0001959778
+ Core density on regular grids: 7.9963364349 -0.0036635651
+ Total charge density on r-space grids: -0.0038595428
+ Total charge density g-space grids: -0.0038595428
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00000704 -17.1974969268 2.76E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -8.0001959778 -0.0001959778
+ Core density on regular grids: 7.9963364349 -0.0036635651
+ Total charge density on r-space grids: -0.0038595428
+ Total charge density g-space grids: -0.0038595428
+
+ Overlap energy of the core charge distribution: 0.00000000419140
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.68007862602325
+ Hartree energy: 18.03168388899030
+ Exchange-correlation energy: -4.07636890012389
+
+ Total energy: -17.19749692683379
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.710302 -0.710302
+ 2 H 2 0.650186 0.349814
+ 3 H 2 0.639512 0.360488
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.616 -0.616
+ 2 H 2 1.000 0.695 0.305
+ 3 H 2 1.000 0.689 0.311
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001959758 -0.0001959758
+ Core density on regular grids: 7.9963364349 -0.0036635651
+ Total charge density on r-space grids: -0.0038595409
+ Total charge density g-space grids: -0.0038595409
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.197487518077224
+
+
+ -------- Informations at step = 32 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1974875181
+ Real energy change = -0.0010864564
+ Predicted change in energy = -0.0012234358
+ Scaling factor = 0.0013518958
+ Step size = 0.0162434790
+ Trust radius = 0.4724315332
+ Decrease in energy = YES
+ Used time = 1.462
+
+ Convergence check :
+ Max. step size = 0.0162434790
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0084213312
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0102358250
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0056570415
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 33
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002072053 -0.0002072053
+ Core density on regular grids: 7.9963265581 -0.0036734419
+ Total charge density on r-space grids: -0.0038806472
+ Total charge density g-space grids: -0.0038806472
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.04023601 -17.1971851509 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002007014 -0.0002007014
+ Core density on regular grids: 7.9963265581 -0.0036734419
+ Total charge density on r-space grids: -0.0038741432
+ Total charge density g-space grids: -0.0038741432
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00954364 -17.2194554378 -2.23E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001958375 -0.0001958375
+ Core density on regular grids: 7.9963265581 -0.0036734419
+ Total charge density on r-space grids: -0.0038692794
+ Total charge density g-space grids: -0.0038692794
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00373612 -17.1926042830 2.69E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001960145 -0.0001960145
+ Core density on regular grids: 7.9963265581 -0.0036734419
+ Total charge density on r-space grids: -0.0038694563
+ Total charge density g-space grids: -0.0038694563
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00191299 -17.2040683928 -1.15E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001960613 -0.0001960613
+ Core density on regular grids: 7.9963265581 -0.0036734419
+ Total charge density on r-space grids: -0.0038695031
+ Total charge density g-space grids: -0.0038695031
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00018333 -17.1968357274 7.23E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001960778 -0.0001960778
+ Core density on regular grids: 7.9963265581 -0.0036734419
+ Total charge density on r-space grids: -0.0038695196
+ Total charge density g-space grids: -0.0038695196
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00003572 -17.1973723365 -5.37E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001960891 -0.0001960891
+ Core density on regular grids: 7.9963265581 -0.0036734419
+ Total charge density on r-space grids: -0.0038695309
+ Total charge density g-space grids: -0.0038695309
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00000809 -17.1975010419 -1.29E-04
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0001960891 -0.0001960891
+ Core density on regular grids: 7.9963265581 -0.0036734419
+ Total charge density on r-space grids: -0.0038695309
+ Total charge density g-space grids: -0.0038695309
+
+ Overlap energy of the core charge distribution: 0.00000000410910
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.67906414878134
+ Hartree energy: 18.03238655867709
+ Exchange-correlation energy: -4.07606120757950
+
+ Total energy: -17.19750104192680
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.710372 -0.710372
+ 2 H 2 0.650163 0.349837
+ 3 H 2 0.639465 0.360535
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.616 -0.616
+ 2 H 2 1.000 0.695 0.305
+ 3 H 2 1.000 0.689 0.311
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001960895 -0.0001960895
+ Core density on regular grids: 7.9963265581 -0.0036734419
+ Total charge density on r-space grids: -0.0038695314
+ Total charge density g-space grids: -0.0038695314
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.197522539290663
+
+
+ -------- Informations at step = 33 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1975225393
+ Real energy change = -0.0000350212
+ Predicted change in energy = -0.0000363653
+ Scaling factor = 0.0013518958
+ Step size = 0.0025228387
+ Trust radius = 0.4724315332
+ Decrease in energy = YES
+ Used time = 1.294
+
+ Convergence check :
+ Max. step size = 0.0025228387
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0014306260
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0008215572
+ Conv. limit for gradients = 0.0010000000
+ Conv. in gradients = YES
+ RMS gradient = 0.0003364614
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. in RMS gradients = YES
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 34
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001891050 -0.0001891050
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038619859
+ Total charge density g-space grids: -0.0038619859
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.02621121 -17.1974044653 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001931885 -0.0001931885
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038660694
+ Total charge density g-space grids: -0.0038660694
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00682172 -17.1783689426 1.90E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001961814 -0.0001961814
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038690623
+ Total charge density g-space grids: -0.0038690623
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00325144 -17.2020147766 -2.36E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001961472 -0.0001961472
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038690281
+ Total charge density g-space grids: -0.0038690281
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00133893 -17.1935977672 8.42E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001960992 -0.0001960992
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038689801
+ Total charge density g-space grids: -0.0038689801
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00013242 -17.1979610049 -4.36E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001960864 -0.0001960864
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038689673
+ Total charge density g-space grids: -0.0038689673
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00002752 -17.1976215359 3.39E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001960796 -0.0001960796
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038689605
+ Total charge density g-space grids: -0.0038689605
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00000875 -17.1975361859 8.53E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0001960796 -0.0001960796
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038689605
+ Total charge density g-space grids: -0.0038689605
+
+ Overlap energy of the core charge distribution: 0.00000000411243
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.67910441296748
+ Hartree energy: 18.03232137478929
+ Exchange-correlation energy: -4.07607143188833
+
+ Total energy: -17.19753618593396
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.710386 -0.710386
+ 2 H 2 0.650161 0.349839
+ 3 H 2 0.639453 0.360547
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.616 -0.616
+ 2 H 2 1.000 0.695 0.305
+ 3 H 2 1.000 0.689 0.311
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001960791 -0.0001960791
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038689600
+ Total charge density g-space grids: -0.0038689600
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.197522662281731
+
+
+ -------- Informations at step = 34 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1975226623
+ Real energy change = -0.0000001230
+ Predicted change in energy = -0.0000001339
+ Scaling factor = 0.0013518958
+ Step size = 0.0002088588
+ Trust radius = 0.4724315332
+ Decrease in energy = YES
+ Used time = 1.299
+
+ Convergence check :
+ Max. step size = 0.0002088588
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = YES
+ RMS step size = 0.0000888291
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = YES
+ Max. gradient = 0.0001085056
+ Conv. limit for gradients = 0.0010000000
+ Conv. in gradients = YES
+ RMS gradient = 0.0000431249
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. in RMS gradients = YES
+ ---------------------------------------------------
+
+ *******************************************************************************
+ *** GEOMETRY OPTIMIZATION COMPLETED ***
+ *******************************************************************************
+
+ Reevaluating energy at the minimum
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001984643 -0.0001984643
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038713452
+ Total charge density g-space grids: -0.0038713452
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.01067025 -17.1975063580 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001970551 -0.0001970551
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038699360
+ Total charge density g-space grids: -0.0038699360
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00272282 -17.2056719273 -8.17E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001960559 -0.0001960559
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038689368
+ Total charge density g-space grids: -0.0038689368
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00139620 -17.1956486653 1.00E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001960471 -0.0001960471
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038689280
+ Total charge density g-space grids: -0.0038689280
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00051912 -17.1989947305 -3.35E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001960676 -0.0001960676
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038689485
+ Total charge density g-space grids: -0.0038689485
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00005112 -17.1973662062 1.63E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001960725 -0.0001960725
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038689534
+ Total charge density g-space grids: -0.0038689534
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00001123 -17.1974893176 -1.23E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001960749 -0.0001960749
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038689558
+ Total charge density g-space grids: -0.0038689558
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00000378 -17.1975185135 -2.92E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0001960749 -0.0001960749
+ Core density on regular grids: 7.9963271191 -0.0036728809
+ Total charge density on r-space grids: -0.0038689558
+ Total charge density g-space grids: -0.0038689558
+
+ Overlap energy of the core charge distribution: 0.00000000411243
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.67911209460724
+ Hartree energy: 18.03233464067205
+ Exchange-correlation energy: -4.07607470697717
+
+ Total energy: -17.19751851350028
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.710371 -0.710371
+ 2 H 2 0.650166 0.349834
+ 3 H 2 0.639463 0.360537
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.616 -0.616
+ 2 H 2 1.000 0.695 0.305
+ 3 H 2 1.000 0.689 0.311
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.197518513500277
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 2328 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 3882 0 0.0
+ flops 5 x 4 x 5 104000 0 0.0
+ flops 13 x 4 x 5 135200 0 0.0
+ flops 5 x 4 x 13 135200 0 0.0
+ flops 13 x 4 x 13 175760 0 0.0
+ flops 13 x 5 x 4 235040 0 0.0
+ flops 5 x 13 x 4 235040 0 0.0
+ flops 5 x 5 x 4 271200 0 0.0
+ flops 13 x 13 x 4 611104 0 0.0
+ flops total 1902544 0 0.0
+ marketing flops 2463024
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 6296 cutoff [a.u.] 50.00
+ count for grid 2: 1672 cutoff [a.u.] 16.67
+ count for grid 3: 172 cutoff [a.u.] 5.56
+ count for grid 4: 0 cutoff [a.u.] 1.85
+ total gridlevel count : 8140
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 425 0.000 4. 4.29
+ MP_Allreduce 6079 0.007 17. 14.87
+ MP_Sync 4 0.000
+ MP_Alltoall 9319 0.006 834. 1269.40
+ MP_Wait 13968 0.004
+ MP_ISend 4656 0.005 1200. 1025.58
+ MP_IRecv 4656 0.002 1200. 2236.02
+ MP_Memory 13448 0.005
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Kolafa, J.
+ JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
+ Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
+ http://dx.doi.org/10.1002/jcc.10385
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.002 0.002 69.238 69.238
+ cp_geo_opt 1 2.0 0.000 0.000 69.077 69.077
+ geoopt_bfgs 1 3.0 0.003 0.003 69.077 69.077
+ cp_eval_at 36 4.0 0.002 0.002 69.037 69.037
+ qs_forces 35 5.0 0.002 0.002 67.814 67.814
+ qs_energies_scf 36 6.0 0.001 0.001 66.350 66.350
+ scf_env_do_scf 36 7.0 0.002 0.002 61.379 61.379
+ scf_env_do_scf_inner_loop 382 8.0 0.033 0.033 61.376 61.376
+ fft_wrap_pw1pw2 4557 12.8 0.045 0.045 41.207 41.207
+ fft_wrap_pw1pw2_50 2052 13.2 2.083 2.083 38.104 38.104
+ rebuild_ks_matrix 417 9.7 0.001 0.001 31.740 31.740
+ qs_ks_build_kohn_sham_matrix 417 10.7 0.054 0.054 31.739 31.739
+ qs_ks_update_qs_env 382 9.0 0.006 0.006 29.100 29.100
+ fft3d_s 4558 14.8 26.207 26.207 26.222 26.222
+ qs_rho_update_rho 418 9.1 0.002 0.002 20.506 20.506
+ calculate_rho_elec 418 10.1 1.561 1.561 20.504 20.504
+ density_rs2pw 418 11.1 0.009 0.009 18.747 18.747
+ gspace_mixing 346 9.0 0.737 0.737 13.062 13.062
+ sum_up_and_integrate 417 11.7 0.269 0.269 12.205 12.205
+ integrate_v_rspace 417 12.7 1.142 1.142 11.935 11.935
+ potential_pw2rs 417 13.7 0.045 0.045 10.757 10.757
+ qs_vxc_create 417 11.7 0.005 0.005 7.711 7.711
+ xc_vxc_pw_create 417 12.7 0.873 0.873 7.706 7.706
+ xc_rho_set_and_dset_create 417 13.7 0.009 0.009 6.832 6.832
+ xc_functional_eval 417 14.7 6.528 6.528 6.528 6.528
+ pw_gather_s 2125 14.6 6.394 6.394 6.394 6.394
+ pw_scatter_s 2432 15.1 6.281 6.281 6.281 6.281
+ pulay_mixing 346 10.0 6.250 6.250 6.259 6.259
+ init_scf_run 36 7.0 0.002 0.002 3.843 3.843
+ scf_env_initial_rho_setup 36 8.0 0.001 0.001 3.836 3.836
+ pw_poisson_solve 417 11.7 2.224 2.224 3.288 3.288
+ fft_wrap_pw1pw2_20 835 14.4 0.147 0.147 2.757 2.757
+ qs_ks_update_qs_env_forces 35 6.0 0.000 0.000 2.654 2.654
+ pw_copy 3336 13.9 2.314 2.314 2.314 2.314
+ mixing_init 36 9.0 1.975 1.975 1.975 1.975
+ wfi_extrapolate 36 9.0 0.003 0.003 1.804 1.804
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-05-31 12:14:29.372
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 8185
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/geo_opt/bfgs
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/cg/geo_opt.inp b/test/unittests/cp2k_2.6.2/geo_opt/cg/geo_opt.inp
index 37a1bb629c81711a8a029d43083f1e083183db60..0624b369be6d5b4400e1a5b27491a557bfc5c1e9 100644
--- a/test/unittests/cp2k_2.6.2/geo_opt/cg/geo_opt.inp
+++ b/test/unittests/cp2k_2.6.2/geo_opt/cg/geo_opt.inp
@@ -5,6 +5,7 @@
&END GLOBAL
&FORCE_EVAL
METHOD QS
+ STRESS_TENSOR ANALYTICAL
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
@@ -56,6 +57,12 @@
&END XC_FUNCTIONAL
&END XC
&END DFT
+ &PRINT
+ &FORCES ON
+ &END FORCES
+ &STRESS_TENSOR ON
+ &END STRESS_TENSOR
+ &END PRINT
&END FORCE_EVAL
&MOTION
&GEO_OPT
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/cg/unittest.out b/test/unittests/cp2k_2.6.2/geo_opt/cg/unittest.out
index a8d84bb8f6dc0b22ea40505d49875d2c86672f55..30a415742c32450f11de833dac8e4ec4d5e6f39b 100644
--- a/test/unittests/cp2k_2.6.2/geo_opt/cg/unittest.out
+++ b/test/unittests/cp2k_2.6.2/geo_opt/cg/unittest.out
@@ -9,10 +9,10 @@
DBCSR| Communication thread load 87
- **** **** ****** ** PROGRAM STARTED AT 2016-05-26 15:15:29.186
+ **** **** ****** ** PROGRAM STARTED AT 2016-05-31 10:20:17.465
***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
** **** ****** PROGRAM STARTED BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 11170
+ ***** ** ** ** ** PROGRAM PROCESS ID 6439
**** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
ab-base/parsers/cp2k/test/unittests/c
p2k_2.6.2/geo_opt/cg
@@ -46,12 +46,12 @@
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 8070360 8070360 8070360 8070360
- MEMORY| MemFree 1205632 1205632 1205632 1205632
- MEMORY| Buffers 282552 282552 282552 282552
- MEMORY| Cached 3643784 3643784 3643784 3643784
- MEMORY| Slab 220368 220368 220368 220368
- MEMORY| SReclaimable 180024 180024 180024 180024
- MEMORY| MemLikelyFree 5311992 5311992 5311992 5311992
+ MEMORY| MemFree 3272348 3272348 3272348 3272348
+ MEMORY| Buffers 877764 877764 877764 877764
+ MEMORY| Cached 1803376 1803376 1803376 1803376
+ MEMORY| Slab 466188 466188 466188 466188
+ MEMORY| SReclaimable 428928 428928 428928 428928
+ MEMORY| MemLikelyFree 6382416 6382416 6382416 6382416
*** Fundamental physical constants (SI units) ***
@@ -556,7 +556,7 @@
Total charge density on r-space grids: 0.0002780384
Total charge density g-space grids: 0.0002780384
- 1 NoMix/Diag. 0.50E+00 0.2 1.13047649 -17.0019631348 -1.70E+01
+ 1 NoMix/Diag. 0.50E+00 0.1 1.13047649 -17.0019631348 -1.70E+01
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9998887767 0.0001112233
@@ -701,10 +701,38 @@
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.148823763526391
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.01638779 0.02090816 0.02695247
+ 3 2 H 0.03136767 -0.00972636 0.16477492
+ SUM OF ATOMIC FORCES 0.04775546 0.01118180 0.19172740 0.19790152
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -1.50079594 0.00529169 0.03398662
+ Y 0.00529169 0.92151135 0.01050992
+ Z 0.03398662 0.01050992 0.39509842
+
+ 1/3 Trace(stress tensor): -6.13953903E-02
+
+ Det(stress tensor) : -5.47327242E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -1.50141575 0.39549376 0.92173581
+
+ 0.99983746 0.01785996 0.00246607
+ -0.00210598 -0.02015259 0.99979470
+ -0.01790599 0.99963738 0.02011170
+
-------- Informations at step = 0 ------------
Optimization Method = SD
Total Energy = -17.1488237635
- Used time = 2.769
+ Used time = 2.778
---------------------------------------------------
--------------------------
@@ -1010,7 +1038,7 @@
Total charge density on r-space grids: 0.0000081226
Total charge density g-space grids: 0.0000081226
- 2 Pulay/Diag. 0.50E+00 0.2 0.14549508 -17.6199469702 -5.05E-01
+ 2 Pulay/Diag. 0.50E+00 0.1 0.14549508 -17.6199469702 -5.05E-01
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9997388983 0.0002611017
@@ -1328,6 +1356,34 @@
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.148823763528661
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.01638782 0.02090843 0.02695251
+ 3 2 H 0.03136772 -0.00972636 0.16477519
+ SUM OF ATOMIC FORCES 0.04775554 0.01118207 0.19172769 0.19790184
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -1.50079592 0.00529186 0.03398638
+ Y 0.00529186 0.92151193 0.01051033
+ Z 0.03398638 0.01051033 0.39509755
+
+ 1/3 Trace(stress tensor): -6.13954826E-02
+
+ Det(stress tensor) : -5.47326351E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -1.50141573 0.39549287 0.92173641
+
+ 0.99983746 0.01785984 0.00246615
+ -0.00210605 -0.02015332 0.99979468
+ -0.01790587 0.99963737 0.02011243
+
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
Total number of matrix elements: 374
@@ -1384,7 +1440,7 @@
Total charge density on r-space grids: 0.0000777791
Total charge density g-space grids: 0.0000777791
- 2 Pulay/Diag. 0.50E+00 0.2 0.11961836 -17.5668216862 -4.89E-01
+ 2 Pulay/Diag. 0.50E+00 0.1 0.11961836 -17.5668216862 -4.89E-01
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9997741228 0.0002258772
@@ -1513,6 +1569,34 @@
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.151372220010536
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.04683055 -0.02958206 0.07539543
+ 3 2 H 0.06936427 0.01901468 -0.16024438
+ SUM OF ATOMIC FORCES 0.11619482 -0.01056738 -0.08484895 0.14426451
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -1.44775391 -0.01359793 0.09143809
+ Y -0.01359793 0.89261039 -0.03755340
+ Z 0.09143809 -0.03755340 0.66413358
+
+ 1/3 Trace(stress tensor): 3.63300189E-02
+
+ Det(stress tensor) : -8.63697408E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -1.45176656 0.66179611 0.89896051
+
+ 0.99905844 0.04167846 -0.01204772
+ 0.00510464 0.16284013 0.98663926
+ -0.04308346 0.98577178 -0.16247405
+
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
Total number of matrix elements: 374
@@ -1690,6 +1774,34 @@
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.153395116319221
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.03386704 -0.00808027 0.05498712
+ 3 2 H 0.05414647 0.00633848 -0.00741014
+ SUM OF ATOMIC FORCES 0.08801351 -0.00174179 0.04757698 0.10006488
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -1.47304714 -0.00505373 0.06573425
+ Y -0.00505373 0.90482059 -0.01576498
+ Z 0.06573425 -0.01576498 0.60913666
+
+ 1/3 Trace(stress tensor): 1.36367059E-02
+
+ Det(stress tensor) : -8.15432475E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -1.47512901 0.61034955 0.90568958
+
+ 0.99950166 0.03135904 -0.00361047
+ 0.00191369 0.05397041 0.99854070
+ -0.03150814 0.99805000 -0.05388350
+
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
Total number of matrix elements: 374
@@ -1843,6 +1955,34 @@
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.153415924564712
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.03508105 -0.01009350 0.05691569
+ 3 2 H 0.05562816 0.00749111 -0.02192112
+ SUM OF ATOMIC FORCES 0.09070922 -0.00260239 0.03499457 0.09726024
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -1.47085134 -0.00581883 0.06805031
+ Y -0.00581883 0.90366910 -0.01771340
+ Z 0.06805031 -0.01771340 0.61831462
+
+ 1/3 Trace(stress tensor): 1.70441287E-02
+
+ Det(stress tensor) : -8.25571012E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -1.47307714 0.61940262 0.90480690
+
+ 0.99946923 0.03229981 -0.00424093
+ 0.00220470 0.06281818 0.99802255
+ -0.03250234 0.99750218 -0.06271363
+
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
Total number of matrix elements: 374
@@ -1899,7 +2039,7 @@
Total charge density on r-space grids: 0.0001516417
Total charge density g-space grids: 0.0001516417
- 2 Pulay/Diag. 0.50E+00 0.2 0.01683075 -17.2113860845 -5.84E-02
+ 2 Pulay/Diag. 0.50E+00 0.1 0.01683075 -17.2113860845 -5.84E-02
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9997732954 0.0002267046
@@ -1996,6 +2136,34 @@
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.153415536258890
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.03489411 -0.00979067 0.05661764
+ 3 2 H 0.05540212 0.00731448 -0.01968985
+ SUM OF ATOMIC FORCES 0.09029623 -0.00247619 0.03692779 0.09758690
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -1.47119155 -0.00570545 0.06769121
+ Y -0.00570545 0.90382533 -0.01742400
+ Z 0.06769121 -0.01742400 0.61694985
+
+ 1/3 Trace(stress tensor): 1.65278788E-02
+
+ Det(stress tensor) : -8.24059728E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -1.47339470 0.61805804 0.90492029
+
+ 0.99947434 0.03215386 -0.00414483
+ 0.00216169 0.06146776 0.99810673
+ -0.03234776 0.99759102 -0.06136595
+
*******************************************************************************
*** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
*******************************************************************************
@@ -2005,7 +2173,7 @@
Total Energy = -17.1534159246
Real energy change = -0.0045921610
Decrease in energy = YES
- Used time = 13.405
+ Used time = 13.510
Convergence check :
Max. step size = 0.0468031350
@@ -2175,6 +2343,34 @@
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.153415924579789
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.03508090 -0.01009436 0.05691525
+ 3 2 H 0.05562821 0.00749112 -0.02192079
+ SUM OF ATOMIC FORCES 0.09070911 -0.00260325 0.03499445 0.09726012
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -1.47085177 -0.00581945 0.06804967
+ Y -0.00581945 0.90366602 -0.01771487
+ Z 0.06804967 -0.01771487 0.61831223
+
+ 1/3 Trace(stress tensor): 1.70421616E-02
+
+ Det(stress tensor) : -8.25565119E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -1.47307754 0.61940001 0.90480401
+
+ 0.99946924 0.03229949 -0.00424133
+ 0.00220494 0.06282348 0.99802222
+ -0.03250207 0.99750186 -0.06271892
+
--------------------------
OPTIMIZATION STEP: 2
--------------------------
@@ -2235,7 +2431,7 @@
Total charge density on r-space grids: 0.0001586190
Total charge density g-space grids: 0.0001586190
- 2 Pulay/Diag. 0.50E+00 0.2 0.00116278 -17.1574369728 -4.02E-03
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00116278 -17.1574369728 -4.02E-03
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9997738044 0.0002261956
@@ -2417,11 +2613,11 @@
Overlap energy of the core charge distribution: 0.00000017080616
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.90727836655473
- Hartree energy: 17.91709613493798
- Exchange-correlation energy: -4.15038427752439
+ Core Hamiltonian energy: 12.90727836655474
+ Hartree energy: 17.91709613493796
+ Exchange-correlation energy: -4.15038427752440
- Total energy: -17.15890015114035
+ Total energy: -17.15890015114037
MULLIKEN POPULATION ANALYSIS
@@ -2444,7 +2640,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.158900151140354
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.158900151140372
DISTRIBUTION OF THE NEIGHBOR LISTS
@@ -2547,11 +2743,11 @@
Overlap energy of the core charge distribution: 0.00000024473332
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.91540590281862
- Hartree energy: 17.89524522828890
+ Core Hamiltonian energy: 12.91540590281861
+ Hartree energy: 17.89524522828889
Exchange-correlation energy: -4.15216305230524
- Total energy: -17.17440222237924
+ Total energy: -17.17440222237925
MULLIKEN POPULATION ANALYSIS
@@ -2560,7 +2756,7 @@
1 O 1 6.657940 -0.657940
2 H 2 0.675837 0.324163
3 H 2 0.666223 0.333777
- # Total charge 8.000000 0.000000
+ # Total charge 8.000000 -0.000000
!-----------------------------------------------------------------------------!
@@ -2574,7 +2770,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.174402222379239
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.174402222379250
DISTRIBUTION OF THE NEIGHBOR LISTS
@@ -2685,11 +2881,11 @@
Overlap energy of the core charge distribution: 0.00000046729756
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.92848937497255
+ Core Hamiltonian energy: 12.92848937497256
Hartree energy: 17.86536347684840
Exchange-correlation energy: -4.15473000162833
- Total energy: -17.19376722842465
+ Total energy: -17.19376722842464
MULLIKEN POPULATION ANALYSIS
@@ -2712,7 +2908,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.193767228424655
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.193767228424640
DISTRIBUTION OF THE NEIGHBOR LISTS
@@ -2831,11 +3027,11 @@
Overlap energy of the core charge distribution: 0.00000188501323
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.96159977379111
- Hartree energy: 17.89477505562181
- Exchange-correlation energy: -4.16040048346014
+ Core Hamiltonian energy: 12.96159977379096
+ Hartree energy: 17.89477505562164
+ Exchange-correlation energy: -4.16040048346011
- Total energy: -17.13691431494882
+ Total energy: -17.13691431494912
MULLIKEN POPULATION ANALYSIS
@@ -2858,7 +3054,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.136914314948818
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.136914314949117
*******************************************************************************
@@ -2997,11 +3193,11 @@
Overlap energy of the core charge distribution: 0.00000046729756
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.92849316748188
- Hartree energy: 17.86536005227664
+ Core Hamiltonian energy: 12.92849316748184
+ Hartree energy: 17.86536005227667
Exchange-correlation energy: -4.15473204610750
- Total energy: -17.19376890496627
+ Total energy: -17.19376890496626
MULLIKEN POPULATION ANALYSIS
@@ -3010,7 +3206,7 @@
1 O 1 6.663406 -0.663406
2 H 2 0.673491 0.326509
3 H 2 0.663103 0.336897
- # Total charge 8.000000 0.000000
+ # Total charge 8.000000 -0.000000
!-----------------------------------------------------------------------------!
@@ -3031,8 +3227,36 @@
Total charge density g-space grids: -0.0027073669
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.193765471078375
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.193765471078379
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.19617255 -0.00159542 0.04842692
+ 3 2 H 0.00321188 -0.01198317 -0.25129792
+ SUM OF ATOMIC FORCES 0.19938444 -0.01357860 -0.20287100 0.28477215
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.73286667 -0.04735319 0.09980849
+ Y -0.04735319 0.79686438 -0.13559465
+ Z 0.09980849 -0.13559465 1.17021919
+
+ 1/3 Trace(stress tensor): 4.11405633E-01
+
+ Det(stress tensor) : -6.79208593E-01
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.73914615 0.75294942 1.22041363
+
+ 0.99838591 -0.00939190 0.05601224
+ 0.02633696 0.95034174 -0.31009182
+ -0.05031842 0.31106649 0.94905516
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
@@ -3174,11 +3398,11 @@
Overlap energy of the core charge distribution: 0.00000096074449
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.94470911980034
- Hartree energy: 17.86952477699860
- Exchange-correlation energy: -4.15767468959591
+ Core Hamiltonian energy: 12.94470911980027
+ Hartree energy: 17.86952477699850
+ Exchange-correlation energy: -4.15767468959590
- Total energy: -17.17633037796731
+ Total energy: -17.17633037796747
MULLIKEN POPULATION ANALYSIS
@@ -3208,8 +3432,36 @@
Total charge density g-space grids: -0.0020586501
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.176324819561849
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.176324819562009
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.09218610 0.00429157 -0.20715287
+ 3 2 H -0.23124028 -0.02152403 -0.33668412
+ SUM OF ATOMIC FORCES -0.13905417 -0.01723247 -0.54383699 0.56159745
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.73549857 -0.06901137 0.10489599
+ Y -0.06901137 0.75495461 -0.21112835
+ Z 0.10489599 -0.21112835 1.03278497
+
+ 1/3 Trace(stress tensor): 3.50747001E-01
+
+ Det(stress tensor) : -5.50856384E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+ -0.74386144 0.64122500 1.15487744
+
+ 0.99778712 -0.00779367 0.06603121
+ 0.03828450 0.87929995 -0.47472717
+ -0.05436137 0.47620463 0.87765255
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
@@ -3351,11 +3603,11 @@
Overlap energy of the core charge distribution: 0.00000051542522
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.93053399686407
- Hartree energy: 17.86336734813656
- Exchange-correlation energy: -4.15511412077674
+ Core Hamiltonian energy: 12.93053399686414
+ Hartree energy: 17.86336734813660
+ Exchange-correlation energy: -4.15511412077673
- Total energy: -17.19410280626571
+ Total energy: -17.19410280626561
MULLIKEN POPULATION ANALYSIS
@@ -3364,7 +3616,7 @@
1 O 1 6.663774 -0.663774
2 H 2 0.673283 0.326717
3 H 2 0.662943 0.337057
- # Total charge 8.000000 -0.000000
+ # Total charge 8.000000 0.000000
!-----------------------------------------------------------------------------!
@@ -3385,8 +3637,36 @@
Total charge density g-space grids: -0.0027762219
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194095976360430
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194095976360426
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.19000251 -0.00093100 0.00824863
+ 3 2 H -0.03651610 -0.01322854 -0.26499067
+ SUM OF ATOMIC FORCES 0.15348640 -0.01415955 -0.25674203 0.29945791
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.70221527 -0.05030467 0.10085022
+ Y -0.05030467 0.79012669 -0.14532799
+ Z 0.10085022 -0.14532799 1.18009066
+
+ 1/3 Trace(stress tensor): 4.22667360E-01
+
+ Det(stress tensor) : -6.49477332E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+ -0.70881642 0.74209933 1.23471917
+
+ 0.99828529 -0.01088316 0.05751556
+ 0.02854794 0.94830948 -0.31606034
+ -0.05110282 0.31716034 0.94699410
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
@@ -3533,7 +3813,7 @@
1 O 1 6.663728 -0.663728
2 H 2 0.673315 0.326685
3 H 2 0.662957 0.337043
- # Total charge 8.000000 0.000000
+ # Total charge 8.000000 -0.000000
!-----------------------------------------------------------------------------!
@@ -3554,8 +3834,36 @@
Total charge density g-space grids: -0.0027694325
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194101529018724
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194101529018731
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.19105134 -0.00102658 0.01409543
+ 3 2 H -0.03078261 -0.01304989 -0.26306188
+ SUM OF ATOMIC FORCES 0.16026873 -0.01407647 -0.24896645 0.29642622
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.70601252 -0.04988124 0.10070748
+ Y -0.04988124 0.79107539 -0.14391883
+ Z 0.10070748 -0.14391883 1.17925120
+
+ 1/3 Trace(stress tensor): 4.21438023E-01
+
+ Det(stress tensor) : -6.53510483E-01
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.71256767 0.74370683 1.23317491
+
+ 0.99829969 -0.01069409 0.05730073
+ 0.02823632 0.94871229 -0.31487729
+ -0.05099458 0.31595986 0.94740114
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
@@ -3681,11 +3989,11 @@
Overlap energy of the core charge distribution: 0.00000050119851
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.92995556157286
- Hartree energy: 17.86385027114802
- Exchange-correlation energy: -4.15500499785159
+ Core Hamiltonian energy: 12.92995556157285
+ Hartree energy: 17.86385027114803
+ Exchange-correlation energy: -4.15500499785160
- Total energy: -17.19408920984703
+ Total energy: -17.19408920984704
MULLIKEN POPULATION ANALYSIS
@@ -3694,7 +4002,7 @@
1 O 1 6.663682 -0.663682
2 H 2 0.673338 0.326662
3 H 2 0.662980 0.337020
- # Total charge 8.000000 -0.000000
+ # Total charge 8.000000 0.000000
!-----------------------------------------------------------------------------!
@@ -3715,8 +4023,36 @@
Total charge density g-space grids: -0.0027616731
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194089368316956
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194089368316963
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.19203601 -0.00112328 0.01986451
+ 3 2 H -0.02510910 -0.01287256 -0.26114160
+ SUM OF ATOMIC FORCES 0.16692691 -0.01399584 -0.24127708 0.29372625
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.70997493 -0.04946416 0.10056500
+ Y -0.04946416 0.79201437 -0.14253328
+ Z 0.10056500 -0.14253328 1.17823179
+
+ 1/3 Trace(stress tensor): 4.20090410E-01
+
+ Det(stress tensor) : -6.57582910E-01
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.71648466 0.74527237 1.23148352
+
+ 0.99831392 -0.01049936 0.05708838
+ 0.02792695 0.94907331 -0.31381513
+ -0.05088620 0.31488032 0.94776631
*******************************************************************************
*** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
@@ -3727,7 +4063,7 @@
Total Energy = -17.1941015290
Real energy change = -0.0406856045
Decrease in energy = YES
- Used time = 16.949
+ Used time = 16.656
Convergence check :
Max. step size = 0.1372409652
@@ -3852,11 +4188,11 @@
Overlap energy of the core charge distribution: 0.00000050822789
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.93024918307904
- Hartree energy: 17.86359553556598
+ Core Hamiltonian energy: 12.93024918307901
+ Hartree energy: 17.86359553556600
Exchange-correlation energy: -4.15505887426868
- Total energy: -17.19410419331060
+ Total energy: -17.19410419331061
MULLIKEN POPULATION ANALYSIS
@@ -3889,6 +4225,34 @@
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194101529011327
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.19105143 -0.00102628 0.01409565
+ 3 2 H -0.03078250 -0.01305002 -0.26306166
+ SUM OF ATOMIC FORCES 0.16026893 -0.01407630 -0.24896601 0.29642596
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.70601271 -0.04988078 0.10070736
+ Y -0.04988078 0.79107653 -0.14391781
+ Z 0.10070736 -0.14391781 1.17925122
+
+ 1/3 Trace(stress tensor): 4.21438349E-01
+
+ Det(stress tensor) : -6.53511789E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.71256782 0.74370846 1.23317440
+
+ 0.99829970 -0.01069388 0.05730060
+ 0.02823603 0.94871262 -0.31487630
+ -0.05099455 0.31595885 0.94740148
+
--------------------------
OPTIMIZATION STEP: 3
--------------------------
@@ -3993,11 +4357,11 @@
Overlap energy of the core charge distribution: 0.00000050822789
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.93025065511839
- Hartree energy: 17.86359830925305
- Exchange-correlation energy: -4.15505917989882
+ Core Hamiltonian energy: 12.93025065511842
+ Hartree energy: 17.86359830925304
+ Exchange-correlation energy: -4.15505917989883
- Total energy: -17.19410025321433
+ Total energy: -17.19410025321431
MULLIKEN POPULATION ANALYSIS
@@ -4006,7 +4370,7 @@
1 O 1 6.663728 -0.663728
2 H 2 0.673313 0.326687
3 H 2 0.662959 0.337041
- # Total charge 8.000000 0.000000
+ # Total charge 8.000000 -0.000000
!-----------------------------------------------------------------------------!
@@ -4020,7 +4384,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194100253214327
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194100253214305
DISTRIBUTION OF THE NEIGHBOR LISTS
@@ -4079,7 +4443,7 @@
Total charge density on r-space grids: -0.0024969006
Total charge density g-space grids: -0.0024969006
- 2 Pulay/Diag. 0.50E+00 0.2 0.04597992 -17.3481673737 -1.54E-01
+ 2 Pulay/Diag. 0.50E+00 0.1 0.04597992 -17.3481673737 -1.54E-01
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9997494461 0.0002505539
@@ -4155,11 +4519,11 @@
Overlap energy of the core charge distribution: 0.00000004762985
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.77744571546447
+ Core Hamiltonian energy: 12.77744571546450
Hartree energy: 17.97287129298203
Exchange-correlation energy: -4.11385186729358
- Total energy: -17.19642535713207
+ Total energy: -17.19642535713204
MULLIKEN POPULATION ANALYSIS
@@ -4182,7 +4546,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.196425357132075
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.196425357132036
DISTRIBUTION OF THE NEIGHBOR LISTS
@@ -4317,11 +4681,11 @@
Overlap energy of the core charge distribution: 0.00000000224574
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.57588137691367
- Hartree energy: 18.13010304066450
- Exchange-correlation energy: -4.05448818772823
+ Core Hamiltonian energy: 12.57588137691365
+ Hartree energy: 18.13010304066453
+ Exchange-correlation energy: -4.05448818772822
- Total energy: -17.18139431381915
+ Total energy: -17.18139431381914
MULLIKEN POPULATION ANALYSIS
@@ -4344,7 +4708,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.181394313819155
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.181394313819144
*******************************************************************************
@@ -4491,11 +4855,11 @@
Overlap energy of the core charge distribution: 0.00000004762985
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.77745644290965
- Hartree energy: 17.97286074122230
- Exchange-correlation energy: -4.11384990999867
+ Core Hamiltonian energy: 12.77745644290963
+ Hartree energy: 17.97286074122229
+ Exchange-correlation energy: -4.11384990999866
- Total energy: -17.19642322415170
+ Total energy: -17.19642322415173
MULLIKEN POPULATION ANALYSIS
@@ -4504,7 +4868,7 @@
1 O 1 6.669165 -0.669165
2 H 2 0.668793 0.331207
3 H 2 0.662042 0.337958
- # Total charge 8.000000 -0.000000
+ # Total charge 8.000000 0.000000
!-----------------------------------------------------------------------------!
@@ -4525,9 +4889,37 @@
Total charge density g-space grids: -0.0024809020
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.196410491875106
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.196410491875113
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.14461678 -0.00606962 -0.02610172
+ 3 2 H 0.06433608 -0.00376768 0.18088726
+ SUM OF ATOMIC FORCES -0.08028070 -0.00983730 0.15478554 0.17464343
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.63529935 -0.04567474 -0.00772003
+ Y -0.04567474 0.75565777 -0.09885546
+ Z -0.00772003 -0.09885546 0.60190513
+
+ 1/3 Trace(stress tensor): 2.40754516E-01
+
+ Det(stress tensor) : -2.84117960E-01
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.63689501 0.55416231 0.80499624
+
+ 0.99940212 -0.02258879 -0.02617547
+ 0.03341108 0.43621193 0.89922347
+ 0.00889432 0.89956039 -0.43670584
+
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
Total number of matrix elements: 374
@@ -4668,11 +5060,11 @@
Overlap energy of the core charge distribution: 0.00000015581117
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85054156175999
- Hartree energy: 17.90695781086149
+ Core Hamiltonian energy: 12.85054156176000
+ Hartree energy: 17.90695781086150
Exchange-correlation energy: -4.13384004680239
- Total energy: -17.20923106428458
+ Total energy: -17.20923106428455
MULLIKEN POPULATION ANALYSIS
@@ -4702,8 +5094,36 @@
Total charge density g-space grids: -0.0033874588
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209230480854647
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209230480854643
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.04979864 -0.00365217 -0.00614687
+ 3 2 H 0.01813360 -0.00983483 0.03987801
+ SUM OF ATOMIC FORCES 0.06793224 -0.01348700 0.03373114 0.07703556
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.56161795 -0.04575749 0.04222170
+ Y -0.04575749 0.76777739 -0.11708750
+ Z 0.04222170 -0.11708750 1.05285518
+
+ 1/3 Trace(stress tensor): 4.19671540E-01
+
+ Det(stress tensor) : -4.49409790E-01
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.56409818 0.72649454 1.09661826
+
+ 0.99919780 -0.02224562 0.03330005
+ 0.03223965 0.94010550 -0.33935564
+ -0.02375639 0.34015699 0.94006854
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
@@ -4845,11 +5265,11 @@
Overlap energy of the core charge distribution: 0.00000015948588
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85203834535367
- Hartree energy: 17.90585612023095
- Exchange-correlation energy: -4.13424025666034
+ Core Hamiltonian energy: 12.85203834535364
+ Hartree energy: 17.90585612023096
+ Exchange-correlation energy: -4.13424025666033
- Total energy: -17.20923617750467
+ Total energy: -17.20923617750468
MULLIKEN POPULATION ANALYSIS
@@ -4858,7 +5278,7 @@
1 O 1 6.669270 -0.669270
2 H 2 0.670424 0.329576
3 H 2 0.660306 0.339694
- # Total charge 8.000000 0.000000
+ # Total charge 8.000000 -0.000000
!-----------------------------------------------------------------------------!
@@ -4879,8 +5299,36 @@
Total charge density g-space grids: -0.0033916859
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209232196499052
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209232196499059
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.05371882 -0.00359911 -0.00575278
+ 3 2 H 0.01720743 -0.00992238 0.03402760
+ SUM OF ATOMIC FORCES 0.07092626 -0.01352148 0.02827482 0.07754244
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.56258970 -0.04579278 0.04327834
+ Y -0.04579278 0.76812465 -0.11751639
+ Z 0.04327834 -0.11751639 1.05932849
+
+ 1/3 Trace(stress tensor): 4.21621147E-01
+
+ Det(stress tensor) : -4.53202056E-01
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.56511660 0.72725426 1.10272579
+
+ 0.99918690 -0.02215105 0.03368776
+ 0.03217781 0.94156776 -0.33528307
+ -0.02429244 0.33609445 0.94151495
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
@@ -4990,11 +5438,11 @@
Overlap energy of the core charge distribution: 0.00000016135745
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85280291028104
- Hartree energy: 17.90532345502841
- Exchange-correlation energy: -4.13444684083375
+ Core Hamiltonian energy: 12.85280291028100
+ Hartree energy: 17.90532345502842
+ Exchange-correlation energy: -4.13444684083374
- Total energy: -17.20921086008169
+ Total energy: -17.20921086008171
MULLIKEN POPULATION ANALYSIS
@@ -5024,8 +5472,36 @@
Total charge density g-space grids: -0.0033935475
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209228492354200
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209228492354189
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.05567105 -0.00357612 -0.00555843
+ 3 2 H 0.01674455 -0.00996615 0.03107840
+ SUM OF ATOMIC FORCES 0.07241560 -0.01354226 0.02551998 0.07796590
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.56311243 -0.04581441 0.04380109
+ Y -0.04581441 0.76828542 -0.11773851
+ Z 0.04380109 -0.11773851 1.06248573
+
+ 1/3 Trace(stress tensor): 4.22552904E-01
+
+ Det(stress tensor) : -4.55089834E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+ -0.56566299 0.72760415 1.10571755
+
+ 0.99918138 -0.02210533 0.03388093
+ 0.03214950 0.94225319 -0.33335466
+ -0.02455549 0.33417102 0.94219252
*******************************************************************************
*** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
@@ -5036,7 +5512,7 @@
Total Energy = -17.2092321965
Real energy change = -0.0151306675
Decrease in energy = YES
- Used time = 13.158
+ Used time = 14.421
Convergence check :
Max. step size = 0.0687620785
@@ -5161,11 +5637,11 @@
Overlap energy of the core charge distribution: 0.00000015948588
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85204555602664
- Hartree energy: 17.90586250965169
- Exchange-correlation energy: -4.13424359559237
+ Core Hamiltonian energy: 12.85204555602658
+ Hartree energy: 17.90586250965172
+ Exchange-correlation energy: -4.13424359559236
- Total energy: -17.20922591634299
+ Total energy: -17.20922591634302
MULLIKEN POPULATION ANALYSIS
@@ -5174,7 +5650,7 @@
1 O 1 6.669259 -0.669259
2 H 2 0.670428 0.329572
3 H 2 0.660313 0.339687
- # Total charge 8.000000 -0.000000
+ # Total charge 8.000000 0.000000
!-----------------------------------------------------------------------------!
@@ -5195,8 +5671,36 @@
Total charge density g-space grids: -0.0033916830
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209232196489950
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209232196489943
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.05371807 -0.00360167 -0.00575477
+ 3 2 H 0.01720777 -0.00992231 0.03402954
+ SUM OF ATOMIC FORCES 0.07092584 -0.01352398 0.02827477 0.07754247
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.56259092 -0.04579548 0.04327482
+ Y -0.04579548 0.76811452 -0.11752193
+ Z 0.04327482 -0.11752193 1.05931603
+
+ 1/3 Trace(stress tensor): 4.21613208E-01
+
+ Det(stress tensor) : -4.53190846E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+ -0.56511784 0.72724052 1.10271694
+
+ 0.99918688 -0.02215355 0.03368670
+ 0.03218015 0.94156311 -0.33529590
+ -0.02429016 0.33610731 0.94151042
--------------------------
OPTIMIZATION STEP: 4
@@ -5302,9 +5806,9 @@
Overlap energy of the core charge distribution: 0.00000015948588
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85202547970662
- Hartree energy: 17.90585089504854
- Exchange-correlation energy: -4.13423882077900
+ Core Hamiltonian energy: 12.85202547970659
+ Hartree energy: 17.90585089504857
+ Exchange-correlation energy: -4.13423882077899
Total energy: -17.20925283245280
@@ -5423,7 +5927,7 @@
6 Pulay/Diag. 0.50E+00 0.2 0.00003703 -17.2043647409 2.45E-04
Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9997623492 0.0002376508
+ Electronic density on regular grids: -7.9997623491 0.0002376509
Core density on regular grids: 7.9965257495 -0.0034742505
Total charge density on r-space grids: -0.0032365996
Total charge density g-space grids: -0.0032365996
@@ -5448,11 +5952,11 @@
Overlap energy of the core charge distribution: 0.00000026855235
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.87499851995493
+ Core Hamiltonian energy: 12.87499851995494
Hartree energy: 17.89354123024141
Exchange-correlation energy: -4.13995562745025
- Total energy: -17.20430615461640
+ Total energy: -17.20430615461639
MULLIKEN POPULATION ANALYSIS
@@ -5461,7 +5965,7 @@
1 O 1 6.668489 -0.668489
2 H 2 0.671937 0.328063
3 H 2 0.659574 0.340426
- # Total charge 8.000000 0.000000
+ # Total charge 8.000000 -0.000000
!-----------------------------------------------------------------------------!
@@ -5475,7 +5979,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.204306154616400
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.204306154616390
DISTRIBUTION OF THE NEIGHBOR LISTS
@@ -5610,11 +6114,11 @@
Overlap energy of the core charge distribution: 0.00000007119376
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81617777007765
- Hartree energy: 17.95544303776094
- Exchange-correlation energy: -4.12502463032352
+ Core Hamiltonian energy: 12.81617777007758
+ Hartree energy: 17.95544303776100
+ Exchange-correlation energy: -4.12502463032350
- Total energy: -17.18629429720600
+ Total energy: -17.18629429720599
MULLIKEN POPULATION ANALYSIS
@@ -5623,7 +6127,7 @@
1 O 1 6.665603 -0.665603
2 H 2 0.671017 0.328983
3 H 2 0.663381 0.336619
- # Total charge 8.000000 0.000000
+ # Total charge 8.000000 -0.000000
!-----------------------------------------------------------------------------!
@@ -5637,7 +6141,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.186294297206000
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.186294297205990
*******************************************************************************
@@ -5785,10 +6289,10 @@
Overlap energy of the core charge distribution: 0.00000015948588
Self energy of the core charge distribution: -43.83289054591484
Core Hamiltonian energy: 12.85203104501863
- Hartree energy: 17.90585771120605
- Exchange-correlation energy: -4.13424068733386
+ Hartree energy: 17.90585771120607
+ Exchange-correlation energy: -4.13424068733385
- Total energy: -17.20924231753813
+ Total energy: -17.20924231753810
MULLIKEN POPULATION ANALYSIS
@@ -5821,6 +6325,34 @@
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209232196495172
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.05371876 -0.00359915 -0.00575282
+ 3 2 H 0.01720757 -0.00992252 0.03402834
+ SUM OF ATOMIC FORCES 0.07092633 -0.01352168 0.02827552 0.07754280
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.56258994 -0.04579280 0.04327762
+ Y -0.04579280 0.76812439 -0.11751591
+ Z 0.04327762 -0.11751591 1.05932590
+
+ 1/3 Trace(stress tensor): 4.21620117E-01
+
+ Det(stress tensor) : -4.53200991E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.56511681 0.72725405 1.10272311
+
+ 0.99918691 -0.02215120 0.03368742
+ 0.03217787 0.94156743 -0.33528399
+ -0.02429204 0.33609536 0.94151463
+
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
Total number of matrix elements: 374
@@ -5953,11 +6485,11 @@
Overlap energy of the core charge distribution: 0.00000020675766
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.86337026771457
- Hartree energy: 17.89750641259775
- Exchange-correlation energy: -4.13708671223969
+ Core Hamiltonian energy: 12.86337026771452
+ Hartree energy: 17.89750641259777
+ Exchange-correlation energy: -4.13708671223968
- Total energy: -17.20910037108454
+ Total energy: -17.20910037108457
MULLIKEN POPULATION ANALYSIS
@@ -5987,8 +6519,36 @@
Total charge density g-space grids: -0.0034513172
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209083132790983
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209083132790969
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.06741501 0.00182111 0.00376414
+ 3 2 H -0.01797166 0.01353295 -0.02424137
+ SUM OF ATOMIC FORCES -0.08538667 0.01535406 -0.02047723 0.08914005
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.55758189 -0.05187541 0.05011682
+ Y -0.05187541 0.76432767 -0.12969662
+ Z 0.05011682 -0.12969662 1.11426174
+
+ 1/3 Trace(stress tensor): 4.40335839E-01
+
+ Det(stress tensor) : -4.69735513E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+ -0.56083290 0.72237239 1.15946802
+
+ 0.99896864 -0.02600787 0.03721885
+ 0.03645720 0.94804134 -0.31605141
+ -0.02706519 0.31708234 0.94801174
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
@@ -6115,7 +6675,7 @@
Overlap energy of the core charge distribution: 0.00000018003965
Self energy of the core charge distribution: -43.83289054591484
Core Hamiltonian energy: 12.85732778053447
- Hartree energy: 17.90136702502736
+ Hartree energy: 17.90136702502735
Exchange-correlation energy: -4.13556844039267
Total energy: -17.20976400070603
@@ -6151,6 +6711,34 @@
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209766773265887
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00296833 -0.00105904 -0.00129407
+ 3 2 H 0.00078775 0.00103812 0.00729892
+ SUM OF ATOMIC FORCES -0.00218058 -0.00002092 0.00600485 0.00638855
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.54867090 -0.04854512 0.04648467
+ Y -0.04854512 0.76655852 -0.12312278
+ Z 0.04648467 -0.12312278 1.08651725
+
+ 1/3 Trace(stress tensor): 4.34801625E-01
+
+ Det(stress tensor) : -4.52320315E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.55154072 0.72541342 1.13053218
+
+ 0.99907631 -0.02414405 0.03554694
+ 0.03438875 0.94526545 -0.32448519
+ -0.02576691 0.32540788 0.94522261
+
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
Total number of matrix elements: 374
@@ -6261,7 +6849,7 @@
Self energy of the core charge distribution: -43.83289054591484
Core Hamiltonian energy: 12.85737931280771
Hartree energy: 17.90132407327627
- Exchange-correlation energy: -4.13558118440758
+ Exchange-correlation energy: -4.13558118440759
Total energy: -17.20976816397982
@@ -6293,9 +6881,37 @@
Total charge density g-space grids: -0.0034558651
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209766758940550
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209766758940546
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00354421 -0.00103371 -0.00124970
+ 3 2 H 0.00062287 0.00114814 0.00702598
+ SUM OF ATOMIC FORCES -0.00292134 0.00011443 0.00577627 0.00647400
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.54863442 -0.04857370 0.04651674
+ Y -0.04857370 0.76654049 -0.12318040
+ Z 0.04651674 -0.12318040 1.08677607
+
+ 1/3 Trace(stress tensor): 4.34894046E-01
+
+ Det(stress tensor) : -4.52385698E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.55150767 0.72539008 1.13079974
+
+ 0.99907526 -0.02416257 0.03556386
+ 0.03440935 0.94529547 -0.32439556
+ -0.02578013 0.32531931 0.94525274
+
*******************************************************************************
*** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
*******************************************************************************
@@ -6305,7 +6921,7 @@
Total Energy = -17.2097667733
Real energy change = -0.0005345768
Decrease in energy = YES
- Used time = 12.392
+ Used time = 12.640
Convergence check :
Max. step size = 0.0141230188
@@ -6430,9 +7046,9 @@
Overlap energy of the core charge distribution: 0.00000018003965
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85732936985438
- Hartree energy: 17.90136857523752
- Exchange-correlation energy: -4.13557067697158
+ Core Hamiltonian energy: 12.85732936985436
+ Hartree energy: 17.90136857523753
+ Exchange-correlation energy: -4.13557067697157
Total energy: -17.20976309775486
@@ -6467,6 +7083,34 @@
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209766773269081
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00296897 -0.00106111 -0.00129562
+ 3 2 H 0.00078774 0.00103842 0.00729924
+ SUM OF ATOMIC FORCES -0.00218123 -0.00002269 0.00600362 0.00638762
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.54867164 -0.04854760 0.04648298
+ Y -0.04854760 0.76655059 -0.12312813
+ Z 0.04648298 -0.12312813 1.08651154
+
+ 1/3 Trace(stress tensor): 4.34796830E-01
+
+ Det(stress tensor) : -4.52313150E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.55154155 0.72540257 1.13052947
+
+ 0.99907627 -0.02414608 0.03554668
+ 0.03439082 0.94526246 -0.32449368
+ -0.02576569 0.32541641 0.94521970
+
--------------------------
OPTIMIZATION STEP: 5
--------------------------
@@ -6571,11 +7215,11 @@
Overlap energy of the core charge distribution: 0.00000018003965
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85731826018416
- Hartree energy: 17.90136140351566
- Exchange-correlation energy: -4.13556784259830
+ Core Hamiltonian energy: 12.85731826018415
+ Hartree energy: 17.90136140351568
+ Exchange-correlation energy: -4.13556784259829
- Total energy: -17.20977854477366
+ Total energy: -17.20977854477365
MULLIKEN POPULATION ANALYSIS
@@ -6584,7 +7228,7 @@
1 O 1 6.669347 -0.669347
2 H 2 0.670606 0.329394
3 H 2 0.660047 0.339953
- # Total charge 8.000000 -0.000000
+ # Total charge 8.000000 0.000000
!-----------------------------------------------------------------------------!
@@ -6598,7 +7242,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209778544773656
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209778544773652
DISTRIBUTION OF THE NEIGHBOR LISTS
@@ -6709,11 +7353,11 @@
Overlap energy of the core charge distribution: 0.00000021647140
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.87043283420424
- Hartree energy: 17.89205841350013
+ Core Hamiltonian energy: 12.87043283420429
+ Hartree energy: 17.89205841350012
Exchange-correlation energy: -4.13911122696925
- Total energy: -17.20951030870832
+ Total energy: -17.20951030870828
MULLIKEN POPULATION ANALYSIS
@@ -6736,7 +7380,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209510308708317
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209510308708282
DISTRIBUTION OF THE NEIGHBOR LISTS
@@ -6855,11 +7499,11 @@
Overlap energy of the core charge distribution: 0.00000013343424
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.83647525223562
- Hartree energy: 17.91763504843997
- Exchange-correlation energy: -4.12991226517780
+ Core Hamiltonian energy: 12.83647525223557
+ Hartree energy: 17.91763504844000
+ Exchange-correlation energy: -4.12991226517779
- Total energy: -17.20869237698281
+ Total energy: -17.20869237698282
MULLIKEN POPULATION ANALYSIS
@@ -6868,7 +7512,7 @@
1 O 1 6.669997 -0.669997
2 H 2 0.670056 0.329944
3 H 2 0.659947 0.340053
- # Total charge 8.000000 0.000000
+ # Total charge 8.000000 -0.000000
!-----------------------------------------------------------------------------!
@@ -6882,7 +7526,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.208692376982810
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.208692376982818
*******************************************************************************
@@ -7021,8 +7665,8 @@
Overlap energy of the core charge distribution: 0.00000018003965
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85733882822205
- Hartree energy: 17.90136117329999
+ Core Hamiltonian energy: 12.85733882822202
+ Hartree energy: 17.90136117330002
Exchange-correlation energy: -4.13556828793535
Total energy: -17.20975865228849
@@ -7034,7 +7678,7 @@
1 O 1 6.669348 -0.669348
2 H 2 0.670606 0.329394
3 H 2 0.660046 0.339954
- # Total charge 8.000000 0.000000
+ # Total charge 8.000000 -0.000000
!-----------------------------------------------------------------------------!
@@ -7058,6 +7702,34 @@
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209766773275753
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00296834 -0.00105903 -0.00129414
+ 3 2 H 0.00078759 0.00103836 0.00729826
+ SUM OF ATOMIC FORCES -0.00218075 -0.00002067 0.00600412 0.00638792
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.54867049 -0.04854531 0.04648524
+ Y -0.04854531 0.76655844 -0.12312360
+ Z 0.04648524 -0.12312360 1.08651901
+
+ 1/3 Trace(stress tensor): 4.34802319E-01
+
+ Det(stress tensor) : -4.52320612E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.55154035 0.72541302 1.13053429
+
+ 0.99907630 -0.02414404 0.03554727
+ 0.03438886 0.94526537 -0.32448541
+ -0.02576721 0.32540811 0.94522252
+
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
Total number of matrix elements: 374
@@ -7191,10 +7863,10 @@
Overlap energy of the core charge distribution: 0.00000019743430
Self energy of the core charge distribution: -43.83289054591484
Core Hamiltonian energy: 12.86385028863937
- Hartree energy: 17.89664204537259
+ Hartree energy: 17.89664204537261
Exchange-correlation energy: -4.13733750970625
- Total energy: -17.20973552417484
+ Total energy: -17.20973552417482
MULLIKEN POPULATION ANALYSIS
@@ -7227,6 +7899,34 @@
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209728117947677
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00828532 0.00269059 0.00319777
+ 3 2 H -0.00241976 -0.00176847 -0.01786259
+ SUM OF ATOMIC FORCES 0.00586557 0.00092212 -0.01466481 0.01582125
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.54771870 -0.04849170 0.05090437
+ Y -0.04849170 0.76818381 -0.12434566
+ Z 0.05090437 -0.12434566 1.10785356
+
+ 1/3 Trace(stress tensor): 4.42772887E-01
+
+ Det(stress tensor) : -4.61640876E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.55080494 0.72824227 1.15088134
+
+ 0.99902389 -0.02354124 0.03737761
+ 0.03407883 0.94911478 -0.31308109
+ -0.02810532 0.31404928 0.94899059
+
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
Total number of matrix elements: 374
@@ -7343,11 +8043,11 @@
Overlap energy of the core charge distribution: 0.00000018485775
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85919858600586
- Hartree energy: 17.89999055959869
- Exchange-correlation energy: -4.13607223703777
+ Core Hamiltonian energy: 12.85919858600585
+ Hartree energy: 17.89999055959870
+ Exchange-correlation energy: -4.13607223703776
- Total energy: -17.20977345249030
+ Total energy: -17.20977345249031
MULLIKEN POPULATION ANALYSIS
@@ -7356,7 +8056,7 @@
1 O 1 6.669273 -0.669273
2 H 2 0.670657 0.329343
3 H 2 0.660070 0.339930
- # Total charge 8.000000 -0.000000
+ # Total charge 8.000000 0.000000
!-----------------------------------------------------------------------------!
@@ -7377,8 +8077,36 @@
Total charge density g-space grids: -0.0034606210
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774302363783
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774302363776
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00025435 0.00001491 -0.00000783
+ 3 2 H -0.00012876 0.00023235 0.00017329
+ SUM OF ATOMIC FORCES 0.00012559 0.00024726 0.00016547 0.00032294
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.54832931 -0.04852766 0.04774467
+ Y -0.04852766 0.76703040 -0.12346781
+ Z 0.04774467 -0.12346781 1.09291043
+
+ 1/3 Trace(stress tensor): 4.37203841E-01
+
+ Det(stress tensor) : -4.55053192E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.55125875 0.72627374 1.13659654
+ 0.99906187 -0.02397894 0.03606098
+ 0.03430065 0.94648405 -0.32092276
+ -0.02643575 0.32185861 0.94641861
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
@@ -7480,9 +8208,9 @@
Overlap energy of the core charge distribution: 0.00000018490659
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85919872508206
+ Core Hamiltonian energy: 12.85919872508207
Hartree energy: 17.89997824235553
- Exchange-correlation energy: -4.13607718374848
+ Exchange-correlation energy: -4.13607718374849
Total energy: -17.20979057731914
@@ -7493,7 +8221,7 @@
1 O 1 6.669270 -0.669270
2 H 2 0.670658 0.329342
3 H 2 0.660072 0.339928
- # Total charge 8.000000 -0.000000
+ # Total charge 8.000000 0.000000
!-----------------------------------------------------------------------------!
@@ -7514,8 +8242,36 @@
Total charge density g-space grids: -0.0034606670
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774302818658
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774302818651
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00028643 0.00002514 0.00000464
+ 3 2 H -0.00013788 0.00022432 0.00010201
+ SUM OF ATOMIC FORCES 0.00014854 0.00024947 0.00010666 0.00030931
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.54832651 -0.04852807 0.04775664
+ Y -0.04852807 0.76703311 -0.12347243
+ Z 0.04775664 -0.12347243 1.09297093
+
+ 1/3 Trace(stress tensor): 4.37225843E-01
+
+ Det(stress tensor) : -4.55078237E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+ -0.55125657 0.72627945 1.13665465
+
+ 0.99906172 -0.02397777 0.03606597
+ 0.03430026 0.94649491 -0.32089075
+ -0.02644202 0.32182673 0.94642928
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
@@ -7573,7 +8329,7 @@
Total charge density on r-space grids: -0.0034616262
Total charge density g-space grids: -0.0034616262
- 2 Pulay/Diag. 0.50E+00 0.2 0.00240429 -17.2179466958 -8.18E-03
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00240429 -17.2179466958 -8.18E-03
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9997517145 0.0002482855
@@ -7621,7 +8377,7 @@
Hartree energy: 17.89997890329746
Exchange-correlation energy: -4.13608634093396
- Total energy: -17.20975073848702
+ Total energy: -17.20975073848701
MULLIKEN POPULATION ANALYSIS
@@ -7630,7 +8386,7 @@
1 O 1 6.669264 -0.669264
2 H 2 0.670662 0.329338
3 H 2 0.660075 0.339925
- # Total charge 8.000000 -0.000000
+ # Total charge 8.000000 0.000000
!-----------------------------------------------------------------------------!
@@ -7651,8 +8407,36 @@
Total charge density g-space grids: -0.0034607126
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774301761090
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774301761080
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00031850 0.00003430 0.00001633
+ 3 2 H -0.00014675 0.00021602 0.00003157
+ SUM OF ATOMIC FORCES 0.00017175 0.00025032 0.00004790 0.00030733
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.54832456 -0.04852948 0.04776647
+ Y -0.04852948 0.76703130 -0.12347890
+ Z 0.04776647 -0.12347890 1.09302428
+
+ 1/3 Trace(stress tensor): 4.37243675E-01
+
+ Det(stress tensor) : -4.55097930E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+ -0.55125519 0.72627932 1.13670689
+
+ 0.99906157 -0.02397771 0.03607017
+ 0.03430081 0.94650394 -0.32086406
+ -0.02644697 0.32180018 0.94643816
*******************************************************************************
*** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
@@ -7663,7 +8447,7 @@
Total Energy = -17.2097743028
Real energy change = -0.0000075296
Decrease in energy = YES
- Used time = 12.427
+ Used time = 12.529
Convergence check :
Max. step size = 0.0016088584
@@ -7772,11 +8556,11 @@
Overlap energy of the core charge distribution: 0.00000018490659
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85918759052927
- Hartree energy: 17.89997629385252
+ Core Hamiltonian energy: 12.85918759052931
+ Hartree energy: 17.89997629385251
Exchange-correlation energy: -4.13607720955677
- Total energy: -17.20980368618323
+ Total energy: -17.20980368618320
MULLIKEN POPULATION ANALYSIS
@@ -7785,7 +8569,7 @@
1 O 1 6.669268 -0.669268
2 H 2 0.670659 0.329341
3 H 2 0.660073 0.339927
- # Total charge 8.000000 0.000000
+ # Total charge 8.000000 -0.000000
!-----------------------------------------------------------------------------!
@@ -7806,8 +8590,36 @@
Total charge density g-space grids: -0.0034606668
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774302817610
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774302817618
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00028643 0.00002517 0.00000456
+ 3 2 H -0.00013782 0.00022432 0.00010227
+ SUM OF ATOMIC FORCES 0.00014861 0.00024949 0.00010683 0.00030942
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.54832647 -0.04852802 0.04775634
+ Y -0.04852802 0.76703308 -0.12347240
+ Z 0.04775634 -0.12347240 1.09296971
+
+ 1/3 Trace(stress tensor): 4.37225442E-01
+
+ Det(stress tensor) : -4.55077653E-01
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.55125651 0.72627932 1.13665352
+
+ 0.99906172 -0.02397777 0.03606584
+ 0.03430024 0.94649465 -0.32089152
+ -0.02644186 0.32182750 0.94642902
--------------------------
OPTIMIZATION STEP: 6
@@ -7897,11 +8709,11 @@
Overlap energy of the core charge distribution: 0.00000018490659
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85919989209266
+ Core Hamiltonian energy: 12.85919989209269
Hartree energy: 17.89998633076409
Exchange-correlation energy: -4.13607893915248
- Total energy: -17.20978307730398
+ Total energy: -17.20978307730396
MULLIKEN POPULATION ANALYSIS
@@ -7910,7 +8722,7 @@
1 O 1 6.669268 -0.669268
2 H 2 0.670659 0.329341
3 H 2 0.660073 0.339927
- # Total charge 8.000000 -0.000000
+ # Total charge 8.000000 0.000000
!-----------------------------------------------------------------------------!
@@ -7924,7 +8736,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209783077303982
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209783077303960
DISTRIBUTION OF THE NEIGHBOR LISTS
@@ -8019,11 +8831,11 @@
Overlap energy of the core charge distribution: 0.00000018520951
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85905807039085
- Hartree energy: 17.90009849737601
- Exchange-correlation energy: -4.13603255931544
+ Core Hamiltonian energy: 12.85905807039059
+ Hartree energy: 17.90009849737617
+ Exchange-correlation energy: -4.13603255931537
- Total energy: -17.20976635225392
+ Total energy: -17.20976635225394
MULLIKEN POPULATION ANALYSIS
@@ -8046,7 +8858,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209766352253915
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209766352253936
DISTRIBUTION OF THE NEIGHBOR LISTS
@@ -8141,11 +8953,11 @@
Overlap energy of the core charge distribution: 0.00000018441389
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85944370907787
- Hartree energy: 17.89981547412563
- Exchange-correlation energy: -4.13615310731418
+ Core Hamiltonian energy: 12.85944370907829
+ Hartree energy: 17.89981547412535
+ Exchange-correlation energy: -4.13615310731430
- Total energy: -17.20978428561163
+ Total energy: -17.20978428561162
MULLIKEN POPULATION ANALYSIS
@@ -8168,7 +8980,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209784285611629
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209784285611619
DISTRIBUTION OF THE NEIGHBOR LISTS
@@ -8263,11 +9075,11 @@
Overlap energy of the core charge distribution: 0.00000018464200
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85937599515363
- Hartree energy: 17.89990007319934
- Exchange-correlation energy: -4.13611958667999
+ Core Hamiltonian energy: 12.85937599515398
+ Hartree energy: 17.89990007319912
+ Exchange-correlation energy: -4.13611958668009
- Total energy: -17.20973387959985
+ Total energy: -17.20973387959983
MULLIKEN POPULATION ANALYSIS
@@ -8290,7 +9102,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209733879599849
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209733879599828
*******************************************************************************
@@ -8389,8 +9201,8 @@
Overlap energy of the core charge distribution: 0.00000018490659
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85919107802393
- Hartree energy: 17.89997939313412
+ Core Hamiltonian energy: 12.85919107802394
+ Hartree energy: 17.89997939313411
Exchange-correlation energy: -4.13607850427185
Total energy: -17.20979839412205
@@ -8423,8 +9235,36 @@
Total charge density g-space grids: -0.0034606670
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774302816719
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774302816705
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00028616 0.00002421 0.00000405
+ 3 2 H -0.00013778 0.00022430 0.00010235
+ SUM OF ATOMIC FORCES 0.00014837 0.00024852 0.00010640 0.00030838
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.54832683 -0.04852902 0.04775568
+ Y -0.04852902 0.76702998 -0.12347427
+ Z 0.04775568 -0.12347427 1.09296819
+
+ 1/3 Trace(stress tensor): 4.37223782E-01
+
+ Det(stress tensor) : -4.55075229E-01
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.55125690 0.72627530 1.13665295
+
+ 0.99906170 -0.02397863 0.03606571
+ 0.03430107 0.94649380 -0.32089393
+ -0.02644137 0.32182993 0.94642821
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
@@ -8518,11 +9358,11 @@
Overlap energy of the core charge distribution: 0.00000018505820
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85913756448732
- Hartree energy: 17.90004079039641
- Exchange-correlation energy: -4.13605566558927
+ Core Hamiltonian energy: 12.85913756448718
+ Hartree energy: 17.90004079039650
+ Exchange-correlation energy: -4.13605566558923
- Total energy: -17.20976767156217
+ Total energy: -17.20976767156219
MULLIKEN POPULATION ANALYSIS
@@ -8555,6 +9395,34 @@
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209773492806463
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00179745 -0.00019886 -0.00002445
+ 3 2 H 0.00084318 -0.00143952 -0.00078390
+ SUM OF ATOMIC FORCES -0.00095426 -0.00163838 -0.00080835 0.00206115
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.54833283 -0.04865653 0.04778769
+ Y -0.04865653 0.76667191 -0.12364313
+ Z 0.04778769 -0.12364313 1.09336843
+
+ 1/3 Trace(stress tensor): 4.37235840E-01
+
+ Det(stress tensor) : -4.55024295E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.55127317 0.72589839 1.13708230
+
+ 0.99905816 -0.02408260 0.03609455
+ 0.03440297 0.94656162 -0.32068292
+ -0.02644284 0.32162265 0.94649863
+
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
Total number of matrix elements: 374
@@ -8647,11 +9515,11 @@
Overlap energy of the core charge distribution: 0.00000018492704
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85919713563054
- Hartree energy: 17.89999086754633
- Exchange-correlation energy: -4.13607558876482
+ Core Hamiltonian energy: 12.85919713563053
+ Hartree energy: 17.89999086754634
+ Exchange-correlation energy: -4.13607558876481
- Total energy: -17.20977794657574
+ Total energy: -17.20977794657573
MULLIKEN POPULATION ANALYSIS
@@ -8681,8 +9549,36 @@
Total charge density g-space grids: -0.0034607145
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774322915759
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774322915763
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00000532 -0.00000573 0.00000023
+ 3 2 H -0.00000545 -0.00000013 -0.00001678
+ SUM OF ATOMIC FORCES -0.00000013 -0.00000586 -0.00001655 0.00001756
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.54832597 -0.04854600 0.04775983
+ Y -0.04854600 0.76698287 -0.12349669
+ Z 0.04775983 -0.12349669 1.09302142
+ 1/3 Trace(stress tensor): 4.37226102E-01
+
+ Det(stress tensor) : -4.55067406E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.55125741 0.72622565 1.13671007
+
+ 0.99906123 -0.02399250 0.03606953
+ 0.03431467 0.94650275 -0.32086610
+ -0.02644153 0.32180260 0.94643750
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 6
@@ -8776,9 +9672,9 @@
Overlap energy of the core charge distribution: 0.00000018492725
Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.85920470530318
- Hartree energy: 17.89999274053693
- Exchange-correlation energy: -4.13607565670246
+ Core Hamiltonian energy: 12.85920470530317
+ Hartree energy: 17.89999274053694
+ Exchange-correlation energy: -4.13607565670245
Total energy: -17.20976857184992
@@ -8789,7 +9685,7 @@
1 O 1 6.669263 -0.669263
2 H 2 0.670662 0.329338
3 H 2 0.660074 0.339926
- # Total charge 8.000000 0.000000
+ # Total charge 8.000000 -0.000000
!-----------------------------------------------------------------------------!
@@ -8813,6 +9709,34 @@
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774322913653
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00000252 -0.00000591 0.00000023
+ 3 2 H -0.00000409 -0.00000242 -0.00001779
+ SUM OF ATOMIC FORCES -0.00000158 -0.00000833 -0.00001756 0.00001950
+
+ STRESS TENSOR [GPa]
+
+ X Y Z
+ X -0.54832604 -0.04854602 0.04775979
+ Y -0.04854602 0.76698268 -0.12349657
+ Z 0.04775979 -0.12349657 1.09302139
+
+ 1/3 Trace(stress tensor): 4.37226010E-01
+
+ Det(stress tensor) : -4.55067352E-01
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ -0.55125747 0.72622555 1.13670995
+
+ 0.99906123 -0.02399255 0.03606951
+ 0.03431470 0.94650285 -0.32086579
+ -0.02644150 0.32180228 0.94643760
+
*******************************************************************************
*** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
*******************************************************************************
@@ -8822,7 +9746,7 @@
Total Energy = -17.2097743229
Real energy change = -0.0000000201
Decrease in energy = YES
- Used time = 8.501
+ Used time = 8.388
Convergence check :
Max. step size = 0.0000687583
@@ -8939,9 +9863,9 @@
Self energy of the core charge distribution: -43.83289054591484
Core Hamiltonian energy: 12.85919697600899
Hartree energy: 17.89999074431566
- Exchange-correlation energy: -4.13607556595935
+ Exchange-correlation energy: -4.13607556595934
- Total energy: -17.20977820662249
+ Total energy: -17.20977820662248
MULLIKEN POPULATION ANALYSIS
@@ -8964,7 +9888,7 @@
Total Charge 0.000
!-----------------------------------------------------------------------------!
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209778206622488
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209778206622481
-------------------------------------------------------------------------------
@@ -9005,13 +9929,13 @@
ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
MP_Group 5 0.000
- MP_Bcast 481 0.020 4. 0.10
- MP_Allreduce 6575 0.008 16. 13.32
+ MP_Bcast 481 0.016 4. 0.12
+ MP_Allreduce 6614 0.008 16. 13.77
MP_Sync 4 0.000
- MP_Alltoall 11719 0.008 809. 1227.81
- MP_Wait 17568 0.005
- MP_ISend 5856 0.006 1305. 1183.80
- MP_IRecv 5856 0.003 1305. 2682.68
+ MP_Alltoall 11719 0.007 809. 1326.59
+ MP_Wait 17568 0.004
+ MP_ISend 5856 0.006 1305. 1217.87
+ MP_IRecv 5856 0.003 1305. 2607.82
MP_Memory 16744 0.006
-------------------------------------------------------------------------------
@@ -9089,55 +10013,55 @@
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
- CP2K 1 1.0 0.019 0.019 81.046 81.046
- cp_geo_opt 1 2.0 0.023 0.023 80.565 80.565
- geoopt_cg 1 3.0 0.000 0.000 80.542 80.542
- cp_cg_main 1 4.0 0.025 0.025 80.542 80.542
- cp_eval_at 55 8.5 0.003 0.003 80.510 80.510
- qs_energies_scf 55 10.1 0.004 0.004 77.994 77.994
- cg_linmin 6 5.0 0.000 0.000 70.295 70.295
- linmin_gold 6 6.0 0.000 0.000 70.295 70.295
- scf_env_do_scf 55 11.1 0.003 0.003 70.106 70.106
- scf_env_do_scf_inner_loop 439 12.2 0.064 0.064 70.102 70.102
- qs_forces 33 9.3 0.002 0.002 53.603 53.603
- fft_wrap_pw1pw2 5269 17.0 0.051 0.051 47.613 47.613
- cg_dbrent 6 7.0 0.000 0.000 44.331 44.331
- cg_deval1d 27 8.0 0.000 0.000 44.331 44.331
- fft_wrap_pw1pw2_50 2371 17.4 2.426 2.426 43.960 43.960
- rebuild_ks_matrix 472 14.0 0.001 0.001 36.187 36.187
- qs_ks_build_kohn_sham_matrix 472 15.0 0.081 0.081 36.186 36.186
- qs_ks_update_qs_env 439 13.2 0.007 0.007 33.721 33.721
- fft3d_s 5270 19.0 29.924 29.924 30.000 30.000
- cg_mnbrak 6 7.0 0.000 0.000 25.964 25.964
- cg_eval1d 21 8.0 0.000 0.000 25.964 25.964
- qs_rho_update_rho 494 13.3 0.002 0.002 24.338 24.338
- calculate_rho_elec 494 14.3 1.893 1.893 24.336 24.336
- density_rs2pw 494 15.3 0.011 0.011 22.209 22.209
- gspace_mixing 384 13.2 0.834 0.834 14.172 14.172
- sum_up_and_integrate 472 16.0 0.311 0.311 13.941 13.941
- integrate_v_rspace 472 17.0 1.320 1.320 13.629 13.629
- potential_pw2rs 472 18.0 0.052 0.052 12.269 12.269
- qs_vxc_create 472 16.0 0.016 0.016 8.861 8.861
- xc_vxc_pw_create 472 17.0 0.998 0.998 8.846 8.846
- xc_rho_set_and_dset_create 472 18.0 0.010 0.010 7.847 7.847
- pw_gather_s 2503 18.7 7.758 7.758 7.758 7.758
- xc_functional_eval 472 19.0 7.502 7.502 7.502 7.502
- pw_scatter_s 2766 19.3 7.221 7.221 7.221 7.221
- pulay_mixing 384 14.2 6.702 6.702 6.712 6.712
- init_scf_run 55 11.1 0.014 0.014 6.102 6.102
- scf_env_initial_rho_setup 55 12.1 0.002 0.002 6.038 6.038
- pw_poisson_solve 472 16.0 2.554 2.554 3.770 3.770
- fft_wrap_pw1pw2_20 966 18.6 0.174 0.174 3.253 3.253
- mixing_init 55 13.1 3.000 3.000 3.000 3.000
- wfi_extrapolate 55 13.1 0.005 0.005 2.835 2.835
- pw_copy 3776 18.1 2.645 2.645 2.645 2.645
- qs_ks_update_qs_env_forces 33 10.3 0.000 0.000 2.483 2.483
+ CP2K 1 1.0 0.030 0.030 82.422 82.422
+ cp_geo_opt 1 2.0 0.039 0.039 81.862 81.862
+ geoopt_cg 1 3.0 0.000 0.000 81.823 81.823
+ cp_cg_main 1 4.0 0.016 0.016 81.823 81.823
+ cp_eval_at 55 8.5 0.006 0.006 81.801 81.801
+ qs_energies_scf 55 10.1 0.016 0.016 78.066 78.066
+ cg_linmin 6 5.0 0.000 0.000 71.437 71.437
+ linmin_gold 6 6.0 0.000 0.000 71.437 71.437
+ scf_env_do_scf 55 11.1 0.003 0.003 70.188 70.188
+ scf_env_do_scf_inner_loop 439 12.2 0.048 0.048 70.185 70.185
+ qs_forces 33 9.3 0.003 0.003 54.657 54.657
+ fft_wrap_pw1pw2 5269 17.0 0.050 0.050 47.660 47.660
+ cg_dbrent 6 7.0 0.000 0.000 45.200 45.200
+ cg_deval1d 27 8.0 0.000 0.000 45.200 45.200
+ fft_wrap_pw1pw2_50 2371 17.4 2.435 2.435 44.028 44.028
+ rebuild_ks_matrix 472 14.0 0.001 0.001 37.345 37.345
+ qs_ks_build_kohn_sham_matrix 472 15.0 0.062 0.062 37.344 37.344
+ qs_ks_update_qs_env 439 13.2 0.006 0.006 33.664 33.664
+ fft3d_s 5270 19.0 29.814 29.814 29.888 29.888
+ cg_mnbrak 6 7.0 0.000 0.000 26.237 26.237
+ cg_eval1d 21 8.0 0.000 0.000 26.237 26.237
+ qs_rho_update_rho 494 13.3 0.002 0.002 24.343 24.343
+ calculate_rho_elec 494 14.3 1.872 1.872 24.341 24.341
+ density_rs2pw 494 15.3 0.011 0.011 22.237 22.237
+ gspace_mixing 384 13.2 0.837 0.837 14.272 14.272
+ sum_up_and_integrate 472 16.0 0.309 0.309 13.961 13.961
+ integrate_v_rspace 472 17.0 1.367 1.367 13.652 13.652
+ potential_pw2rs 472 18.0 0.051 0.051 12.246 12.246
+ qs_vxc_create 472 16.0 0.007 0.007 8.772 8.772
+ xc_vxc_pw_create 472 17.0 0.991 0.991 8.765 8.765
+ pw_gather_s 2503 18.7 7.797 7.797 7.797 7.797
+ xc_rho_set_and_dset_create 472 18.0 0.010 0.010 7.773 7.773
+ xc_functional_eval 472 19.0 7.425 7.425 7.425 7.425
+ pw_scatter_s 2766 19.3 7.329 7.329 7.329 7.329
+ pulay_mixing 384 14.2 6.757 6.757 6.767 6.767
+ init_scf_run 55 11.1 0.016 0.016 6.077 6.077
+ scf_env_initial_rho_setup 55 12.1 0.002 0.002 6.010 6.010
+ pw_poisson_solve 472 16.0 3.308 3.308 4.930 4.930
+ qs_ks_update_qs_env_forces 33 10.3 0.000 0.000 3.697 3.697
+ fft_wrap_pw1pw2_20 966 18.6 0.177 0.177 3.234 3.234
+ mixing_init 55 13.1 3.056 3.056 3.056 3.056
+ pw_copy 3875 18.0 2.821 2.821 2.821 2.821
+ wfi_extrapolate 55 13.1 0.005 0.005 2.810 2.810
-------------------------------------------------------------------------------
- **** **** ****** ** PROGRAM ENDED AT 2016-05-26 15:16:50.874
+ **** **** ****** ** PROGRAM ENDED AT 2016-05-31 10:21:40.540
***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
** **** ****** PROGRAM RAN BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 11170
+ ***** ** ** ** ** PROGRAM PROCESS ID 6439
**** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
ab-base/parsers/cp2k/test/unittests/c
p2k_2.6.2/geo_opt/cg
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/lbfgs/H2O-pos-1.xyz b/test/unittests/cp2k_2.6.2/geo_opt/lbfgs/H2O-pos-1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5aca882409b6648ff9dd2400bdc7fc986becd8ed
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/geo_opt/lbfgs/H2O-pos-1.xyz
@@ -0,0 +1,60 @@
+ 3
+ i = 1, E = -17.1532053605
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4170953422 2.2356209749 11.2608285328
+ H 11.9262206100 1.5726378862 10.0066645029
+ 3
+ i = 2, E = -17.1700441887
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4451328212 2.2362525025 11.3064769492
+ H 11.9727113526 1.5740641827 10.0541792754
+ 3
+ i = 3, E = -17.1716505833
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4505397042 2.2362590293 11.3152488146
+ H 11.9816114739 1.5743953808 10.0624752591
+ 3
+ i = 4, E = -17.1756781817
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4670738864 2.2347914626 11.3233267637
+ H 11.9858588967 1.5759447348 10.0700677105
+ 3
+ i = 5, E = -17.1797106759
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4911432948 2.2336446197 11.3267047559
+ H 11.9873800783 1.5767805844 10.0734304778
+ 3
+ i = 6, E = -17.1923031809
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4986756721 2.2241606104 11.3041979903
+ H 11.9584313252 1.5799993771 9.9925956493
+ 3
+ i = 7, E = -17.2035816903
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4970970374 2.2326621003 11.3221014911
+ H 11.9795692003 1.5742496197 10.0251857516
+ 3
+ i = 8, E = -17.2086865355
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4942554478 2.2343926541 11.3301376765
+ H 11.9921253053 1.5724004464 10.0144075211
+ 3
+ i = 9, E = -17.2097588432
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4967718017 2.2303386111 11.3356550607
+ H 11.9984001112 1.5748723473 10.0057063100
+ 3
+ i = 10, E = -17.2097738854
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4956193211 2.2307094778 11.3353829598
+ H 11.9974953282 1.5748181892 10.0061670961
+ 3
+ i = 11, E = -17.2097743147
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4958126530 2.2307307497 11.3354474167
+ H 11.9975707151 1.5748080129 10.0062997584
+ 3
+ i = 12, E = -17.2097882159
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4958126530 2.2307307497 11.3354474167
+ H 11.9975707151 1.5748080129 10.0062997584
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/lbfgs/geo_opt.inp b/test/unittests/cp2k_2.6.2/geo_opt/lbfgs/geo_opt.inp
new file mode 100644
index 0000000000000000000000000000000000000000..66d7f3e4b8211838494131bee7e823573d1306b7
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/geo_opt/lbfgs/geo_opt.inp
@@ -0,0 +1,80 @@
+&GLOBAL
+ PROJECT H2O
+ RUN_TYPE GEO_OPT
+ PRINT_LEVEL MEDIUM
+&END GLOBAL
+&FORCE_EVAL
+ METHOD QS
+ &SUBSYS
+ &CELL
+ ABC 12.4138 12.4138 12.4138
+ &END CELL
+ &COORD
+ O 12.235322 1.376642 10.869880
+ H 12.415139 2.233125 11.257611
+ H 11.922476 1.573799 9.986994
+ &END COORD
+ &KIND H
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &END KIND
+ &KIND O
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q6
+ &END KIND
+ &END SUBSYS
+ &DFT
+ BASIS_SET_FILE_NAME ../../BASIS_SET
+ POTENTIAL_FILE_NAME ../../GTH_POTENTIALS
+ &QS
+ EPS_DEFAULT 1.0E-7
+ &END QS
+ &MGRID
+ CUTOFF 100
+ NGRIDS 4
+ REL_CUTOFF 30
+ &END MGRID
+ &SCF
+ SCF_GUESS ATOMIC
+ EPS_SCF 1.0E-05
+ MAX_SCF 200
+ &DIAGONALIZATION T
+ ALGORITHM STANDARD
+ &END DIAGONALIZATION
+ &MIXING T
+ ALPHA 0.5
+ METHOD PULAY_MIXING
+ NPULAY 5
+ &END MIXING
+ &PRINT
+ &RESTART OFF
+ &END RESTART
+ &END PRINT
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+&END FORCE_EVAL
+&MOTION
+ &GEO_OPT
+ TYPE MINIMIZATION
+ MAX_DR 1.0E-03
+ MAX_FORCE 1.0E-03
+ RMS_DR 1.0E-03
+ RMS_FORCE 1.0E-03
+ MAX_ITER 200
+ OPTIMIZER LBFGS
+ &CG
+ MAX_STEEP_STEPS 0
+ RESTART_LIMIT 9.0E-01
+ &END CG
+ &END GEO_OPT
+ &CONSTRAINT
+ &FIXED_ATOMS
+ COMPONENTS_TO_FIX XYZ
+ LIST 1
+ &END FIXED_ATOMS
+ &END CONSTRAINT
+&END MOTION
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/lbfgs/unittest.out b/test/unittests/cp2k_2.6.2/geo_opt/lbfgs/unittest.out
new file mode 100644
index 0000000000000000000000000000000000000000..605a3e5bfe519f46373a845857cc18030d957410
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/geo_opt/lbfgs/unittest.out
@@ -0,0 +1,5993 @@
+ 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 2016-05-31 13:23:26.975
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 8931
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/geo_opt/lbfgs
+
+ 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 geo_opt.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 H2O
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type GEO_OPT
+ 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 8070360 8070360 8070360 8070360
+ MEMORY| MemFree 3042632 3042632 3042632 3042632
+ MEMORY| Buffers 898364 898364 898364 898364
+ MEMORY| Cached 1846688 1846688 1846688 1846688
+ MEMORY| Slab 471168 471168 471168 471168
+ MEMORY| SReclaimable 432936 432936 432936 432936
+ MEMORY| MemLikelyFree 6220620 6220620 6220620 6220620
+
+
+ *** 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]: 1912.997
+ CELL_TOP| Vector a [angstrom 12.414 0.000 0.000 |a| = 12.414
+ CELL_TOP| Vector b [angstrom 0.000 12.414 0.000 |b| = 12.414
+ CELL_TOP| Vector c [angstrom 0.000 0.000 12.414 |c| = 12.414
+ 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]: 1912.997
+ CELL| Vector a [angstrom]: 12.414 0.000 0.000 |a| = 12.414
+ CELL| Vector b [angstrom]: 0.000 12.414 0.000 |b| = 12.414
+ CELL| Vector c [angstrom]: 0.000 0.000 12.414 |c| = 12.414
+ 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]: 1912.997
+ CELL_REF| Vector a [angstrom 12.414 0.000 0.000 |a| = 12.414
+ CELL_REF| Vector b [angstrom 0.000 12.414 0.000 |b| = 12.414
+ CELL_REF| Vector c [angstrom 0.000 0.000 12.414 |c| = 12.414
+ 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.]: 50.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level 50.0
+ QS| 2) grid level 16.7
+ QS| 3) grid level 5.6
+ QS| 4) grid level 1.9
+ QS| Grid level progression factor: 3.0
+ QS| Relative density cutoff [a.u.]: 15.0
+ QS| Consistent realspace mapping and integration
+ QS| Interaction thresholds: eps_pgf_orb: 3.2E-04
+ QS| eps_filter_matrix: 0.0E+00
+ QS| eps_core_charge: 1.0E-09
+ QS| eps_rho_gspace: 1.0E-07
+ QS| eps_rho_rspace: 1.0E-07
+ QS| eps_gvg_rspace: 3.2E-04
+ QS| eps_ppl: 1.0E-02
+ QS| eps_ppnl: 3.2E-06
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: O Number of atoms: 1
+
+ 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 2s 8.304404 0.526521
+ 2.457945 -0.055011
+ 0.759736 -0.404341
+ 0.213639 -0.086026
+
+ 1 2 3s 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.223960
+
+ 1 3 3px 8.304404 -2.000758
+ 2.457945 -1.321077
+ 0.759736 -0.480331
+ 0.213639 -0.078647
+ 1 3 3py 8.304404 -2.000758
+ 2.457945 -1.321077
+ 0.759736 -0.480331
+ 0.213639 -0.078647
+ 1 3 3pz 8.304404 -2.000758
+ 2.457945 -1.321077
+ 0.759736 -0.480331
+ 0.213639 -0.078647
+
+ 1 4 4px 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.207033
+ 1 4 4py 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.207033
+ 1 4 4pz 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.207033
+
+ 2 1 3dx2 0.800000 1.113825
+ 2 1 3dxy 0.800000 1.929201
+ 2 1 3dxz 0.800000 1.929201
+ 2 1 3dy2 0.800000 1.113825
+ 2 1 3dyz 0.800000 1.929201
+ 2 1 3dz2 0.800000 1.113825
+
+ Potential information for GTH-PADE-q6
+
+ 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: 8.154466
+ Electronic configuration (s p d ...): 2 4
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.247621 -16.580318 2.395701
+
+ Parameters of the non-local part of the GTH pseudopotential:
+
+ l r(l) h(i,j,l)
+
+ 0 0.221786 18.266917
+ 1 0.256829
+
+ 2. Atomic kind: H Number of atoms: 2
+
+ Orbital Basis Set DZVP-GTH-PADE
+
+ Number of orbital shell sets: 2
+ Number of orbital shells: 3
+ Number of primitive Cartesian functions: 5
+ Number of Cartesian basis functions: 5
+ Number of spherical basis functions: 5
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 1s 8.374435 -0.083834
+ 1.805868 -0.155208
+ 0.485253 -0.104875
+ 0.165824 -0.128813
+
+ 1 2 2s 8.374435 0.000000
+ 1.805868 0.000000
+ 0.485253 0.000000
+ 0.165824 0.185202
+
+ 2 1 2px 0.700000 0.912668
+ 2 1 2py 0.700000 0.912668
+ 2 1 2pz 0.700000 0.912668
+
+ Potential information for GTH-PADE-q1
+
+ 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: 12.500000
+ Electronic configuration (s p d ...): 1
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.200000 -4.180237 0.725075
+
+
+ MOLECULE KIND INFORMATION
+
+
+ All atoms are their own molecule, skipping detailed information
+
+
+ TOTAL NUMBERS AND MAXIMUM NUMBERS
+
+ Total number of - Atomic kinds: 2
+ - Atoms: 3
+ - Shell sets: 6
+ - Shells: 11
+ - Primitive Cartesian functions: 15
+ - Cartesian basis functions: 24
+ - Spherical basis functions: 23
+
+ Maximum angular momentum of- Orbital basis functions: 2
+ - Local part of the GTH pseudopotential: 2
+ - Non-local part of the GTH pseudopotential: 0
+
+
+ MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
+
+ Atom Kind Element X Y Z Z(eff) Mass
+
+ 1 1 O 8 12.235322 1.376642 10.869880 6.00 15.9994
+ 2 2 H 1 12.415139 2.233125 11.257611 1.00 1.0079
+ 3 2 H 1 11.922476 1.573799 9.986994 1.00 1.0079
+
+
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 200
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-05
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: PULAY_MIXING
+ charge density mixing in g-space
+ --------------------------------------------------------
+ No outer SCF
+
+ PW_GRID| Information for grid number 1
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -37 37 Points: 75
+ PW_GRID| Bounds 2 -37 37 Points: 75
+ PW_GRID| Bounds 3 -37 37 Points: 75
+ PW_GRID| Volume element (a.u.^3) 0.3060E-01 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 2
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -22 22 Points: 45
+ PW_GRID| Bounds 2 -22 22 Points: 45
+ PW_GRID| Bounds 3 -22 22 Points: 45
+ PW_GRID| Volume element (a.u.^3) 0.1417 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 3
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -12 12 Points: 25
+ PW_GRID| Bounds 2 -12 12 Points: 25
+ PW_GRID| Bounds 3 -12 12 Points: 25
+ PW_GRID| Volume element (a.u.^3) 0.8262 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 4
+ PW_GRID| Cutoff [a.u.] 1.9
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -7 7 Points: 15
+ PW_GRID| Bounds 2 -7 7 Points: 15
+ PW_GRID| Bounds 3 -7 7 Points: 15
+ PW_GRID| Volume element (a.u.^3) 3.825 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 1
+ RS_GRID| Bounds 1 -37 37 Points: 75
+ RS_GRID| Bounds 2 -37 37 Points: 75
+ RS_GRID| Bounds 3 -37 37 Points: 75
+
+ RS_GRID| Information for grid number 2
+ RS_GRID| Bounds 1 -22 22 Points: 45
+ RS_GRID| Bounds 2 -22 22 Points: 45
+ RS_GRID| Bounds 3 -22 22 Points: 45
+
+ RS_GRID| Information for grid number 3
+ RS_GRID| Bounds 1 -12 12 Points: 25
+ RS_GRID| Bounds 2 -12 12 Points: 25
+ RS_GRID| Bounds 3 -12 12 Points: 25
+
+ RS_GRID| Information for grid number 4
+ RS_GRID| Bounds 1 -7 7 Points: 15
+ RS_GRID| Bounds 2 -7 7 Points: 15
+ RS_GRID| Bounds 3 -7 7 Points: 15
+
+ DISTRIBUTION OF THE PARTICLES (ROWS)
+ Process row Number of particles Number of matrix rows
+ 0 3 -1
+ Sum 3 -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+ Process col Number of particles Number of matrix columns
+ 0 3 -1
+ Sum 3 -1
+
+ *******************************************************************************
+ *** STARTING GEOMETRY OPTIMIZATION ***
+ *** L-BFGS ***
+ *******************************************************************************
+
+ --------------------------
+ OPTIMIZATION STEP: 1
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Extrapolation method: initial_guess
+
+ 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: O
+
+ Electronic structure
+ Total number of core electrons 2.00
+ Total number of valence electrons 6.00
+ Total number of electrons 8.00
+ Multiplicity not specified
+ S [ 2.00] 2.00
+ P 4.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 1.68085 -14.857481728656
+ 2 2.15642 -14.936142370053
+ 3 0.890654E-01 -15.701381433081
+ 4 0.300038E-02 -15.702655347039
+ 5 0.124050E-02 -15.702656532555
+ 6 0.771851E-03 -15.702656682204
+ 7 0.254544E-04 -15.702656776553
+ 8 0.154783E-06 -15.702656776662
+
+ Energy components [Hartree] Total Energy :: -15.702656776662
+ Band Energy :: -2.982159100248
+ Kinetic Energy :: 11.942300538966
+ Potential Energy :: -27.644957315628
+ Virial (-V/T) :: 2.314877039430
+ Core Energy :: -26.240316547129
+ XC Energy :: -3.168822356033
+ Coulomb Energy :: 13.706482126500
+ Total Pseudopotential Energy :: -38.217120617695
+ Local Pseudopotential Energy :: -39.522374145046
+ Nonlocal Pseudopotential Energy :: 1.305253527351
+ Confinement :: 0.345035316001
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 2.000 -0.854038 -23.239548
+
+ 1 1 4.000 -0.318521 -8.667395
+
+
+ Guess for atomic kind: H
+
+ Electronic structure
+ Total number of core electrons 0.00
+ Total number of valence electrons 1.00
+ Total number of electrons 1.00
+ Multiplicity not specified
+ S 1.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 0.316011E-02 -0.422390558413
+ 2 0.333152E-03 -0.422399635530
+ 3 0.114302E-06 -0.422399737491
+
+ Energy components [Hartree] Total Energy :: -0.422399737491
+ Band Energy :: -0.193019372217
+ Kinetic Energy :: 0.475009752129
+ Potential Energy :: -0.897409489620
+ Virial (-V/T) :: 1.889244348347
+ Core Energy :: -0.478923189740
+ XC Energy :: -0.248206713182
+ Coulomb Energy :: 0.304730165431
+ Total Pseudopotential Energy :: -0.971460622099
+ Local Pseudopotential Energy :: -0.971460622099
+ Nonlocal Pseudopotential Energy :: 0.000000000000
+ Confinement :: 0.175276802303
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 1.000 -0.193019 -5.252324
+
+ Re-scaling the density matrix to get the right number of electrons
+ # Electrons Trace(P) Scaling factor
+ 8 8.000 1.000
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000036792 -0.0000036792
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0002780384
+ Total charge density g-space grids: 0.0002780384
+
+ 1 NoMix/Diag. 0.50E+00 0.1 1.13047649 -17.0019631348 -1.70E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998887767 0.0001112233
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0003929409
+ Total charge density g-space grids: 0.0003929409
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.38473426 -15.9278802655 1.07E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997670154 0.0002329846
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005147022
+ Total charge density g-space grids: 0.0005147022
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.07793383 -17.4323706972 -1.50E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997731213 0.0002268787
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005085963
+ Total charge density g-space grids: 0.0005085963
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00860113 -17.1491094344 2.83E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997706989 0.0002293011
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005110188
+ Total charge density g-space grids: 0.0005110188
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00397228 -17.1763539146 -2.72E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997705264 0.0002294736
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005111912
+ Total charge density g-space grids: 0.0005111912
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00118787 -17.1538069467 2.25E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997700852 0.0002299148
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005116324
+ Total charge density g-space grids: 0.0005116324
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00058182 -17.1500462631 3.76E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697568 0.0002302432
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005119608
+ Total charge density g-space grids: 0.0005119608
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00051741 -17.1497234460 3.23E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696752 0.0002303248
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005120424
+ Total charge density g-space grids: 0.0005120424
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00020949 -17.1488945472 8.29E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696145 0.0002303855
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121031
+ Total charge density g-space grids: 0.0005121031
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00007913 -17.1490319035 -1.37E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696054 0.0002303946
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121122
+ Total charge density g-space grids: 0.0005121122
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00003440 -17.1488486191 1.83E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997695916 0.0002304084
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121260
+ Total charge density g-space grids: 0.0005121260
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00001646 -17.1488818860 -3.33E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997695897 0.0002304103
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121279
+ Total charge density g-space grids: 0.0005121279
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.00000459 -17.1488284649 5.34E-05
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -7.9997695897 0.0002304103
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121279
+ Total charge density g-space grids: 0.0005121279
+
+ Overlap energy of the core charge distribution: 0.00000008790619
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.86724943365228
+ Hartree energy: 17.95658455742420
+ Exchange-correlation energy: -4.13977199794821
+
+ Total energy: -17.14882846488038
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.650970 -0.650970
+ 2 H 2 0.676279 0.323721
+ 3 H 2 0.672752 0.327248
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.557 -0.557
+ 2 H 2 1.000 0.722 0.278
+ 3 H 2 1.000 0.721 0.279
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997695888 0.0002304112
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121288
+ Total charge density g-space grids: 0.0005121288
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.148823763526391
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 0
+
+ B(1) = 1.000000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997135420 0.0002864580
+ Core density on regular grids: 7.9983307789 -0.0016692211
+ Total charge density on r-space grids: -0.0013827631
+ Total charge density g-space grids: -0.0013827631
+
+ 1 Pulay/Diag. 0.50E+00 0.1 1.02438174 -15.9808117944 -1.60E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998596389 0.0001403611
+ Core density on regular grids: 7.9983307789 -0.0016692211
+ Total charge density on r-space grids: -0.0015288600
+ Total charge density g-space grids: -0.0015288600
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.36025195 -14.8429750842 1.14E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000110613 -0.0000110613
+ Core density on regular grids: 7.9983307789 -0.0016692211
+ Total charge density on r-space grids: -0.0016802824
+ Total charge density g-space grids: -0.0016802824
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.13135782 -16.2422948839 -1.40E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000064083 -0.0000064083
+ Core density on regular grids: 7.9983307789 -0.0016692211
+ Total charge density on r-space grids: -0.0016756294
+ Total charge density g-space grids: -0.0016756294
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.02655221 -16.0424998949 2.00E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000082676 -0.0000082676
+ Core density on regular grids: 7.9983307789 -0.0016692211
+ Total charge density on r-space grids: -0.0016774887
+ Total charge density g-space grids: -0.0016774887
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00273894 -16.1131860933 -7.07E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000081011 -0.0000081011
+ Core density on regular grids: 7.9983307789 -0.0016692211
+ Total charge density on r-space grids: -0.0016773222
+ Total charge density g-space grids: -0.0016773222
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00104991 -16.1070709965 6.12E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000081133 -0.0000081133
+ Core density on regular grids: 7.9983307789 -0.0016692211
+ Total charge density on r-space grids: -0.0016773344
+ Total charge density g-space grids: -0.0016773344
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00039517 -16.1059394466 1.13E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000081123 -0.0000081123
+ Core density on regular grids: 7.9983307789 -0.0016692211
+ Total charge density on r-space grids: -0.0016773334
+ Total charge density g-space grids: -0.0016773334
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00014575 -16.1058064982 1.33E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000080991 -0.0000080991
+ Core density on regular grids: 7.9983307789 -0.0016692211
+ Total charge density on r-space grids: -0.0016773202
+ Total charge density g-space grids: -0.0016773202
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00013091 -16.1058537178 -4.72E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000080942 -0.0000080942
+ Core density on regular grids: 7.9983307789 -0.0016692211
+ Total charge density on r-space grids: -0.0016773153
+ Total charge density g-space grids: -0.0016773153
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00004572 -16.1057518840 1.02E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000080953 -0.0000080953
+ Core density on regular grids: 7.9983307789 -0.0016692211
+ Total charge density on r-space grids: -0.0016773164
+ Total charge density g-space grids: -0.0016773164
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00002172 -16.1058708533 -1.19E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000080931 -0.0000080931
+ Core density on regular grids: 7.9983307789 -0.0016692211
+ Total charge density on r-space grids: -0.0016773142
+ Total charge density g-space grids: -0.0016773142
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00001226 -16.1058549367 1.59E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000080934 -0.0000080934
+ Core density on regular grids: 7.9983307789 -0.0016692211
+ Total charge density on r-space grids: -0.0016773145
+ Total charge density g-space grids: -0.0016773145
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.00000409 -16.1058635155 -8.58E-06
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -8.0000080934 -0.0000080934
+ Core density on regular grids: 7.9983307789 -0.0016692211
+ Total charge density on r-space grids: -0.0016773145
+ Total charge density g-space grids: -0.0016773145
+
+ Overlap energy of the core charge distribution: 0.03901110633645
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 14.43640640573233
+ Hartree energy: 17.70325710967700
+ Exchange-correlation energy: -4.45164759128235
+
+ Total energy: -16.10586351545140
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.396782 -0.396782
+ 2 H 2 0.676270 0.323730
+ 3 H 2 0.926947 0.073053
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.437 -0.437
+ 2 H 2 1.000 0.664 0.336
+ 3 H 2 1.000 0.899 0.101
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000080931 -0.0000080931
+ Core density on regular grids: 7.9983307789 -0.0016692211
+ Total charge density on r-space grids: -0.0016773142
+ Total charge density g-space grids: -0.0016773142
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -16.105859048632666
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 0
+
+ B(1) = 2.000000
+ B(2) = -1.000000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0004429033 -0.0004429033
+ Core density on regular grids: 8.0007387400 0.0007387400
+ Total charge density on r-space grids: 0.0002958367
+ Total charge density g-space grids: 0.0002958367
+
+ 1 Pulay/Diag. 0.50E+00 0.1 2.15391367 -16.7695790171 -1.68E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001106542 -0.0001106542
+ Core density on regular grids: 8.0007387400 0.0007387400
+ Total charge density on r-space grids: 0.0006280858
+ Total charge density g-space grids: 0.0006280858
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.47543526 -18.7587109969 -1.99E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997859423 0.0002140577
+ Core density on regular grids: 8.0007387400 0.0007387400
+ Total charge density on r-space grids: 0.0009527977
+ Total charge density g-space grids: 0.0009527977
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.10866824 -16.7300357242 2.03E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997998626 0.0002001374
+ Core density on regular grids: 8.0007387400 0.0007387400
+ Total charge density on r-space grids: 0.0009388774
+ Total charge density g-space grids: 0.0009388774
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.02156302 -17.1677749796 -4.38E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997985697 0.0002014303
+ Core density on regular grids: 8.0007387400 0.0007387400
+ Total charge density on r-space grids: 0.0009401703
+ Total charge density g-space grids: 0.0009401703
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00376829 -17.1227457414 4.50E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997986605 0.0002013395
+ Core density on regular grids: 8.0007387400 0.0007387400
+ Total charge density on r-space grids: 0.0009400795
+ Total charge density g-space grids: 0.0009400795
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00053644 -17.1299433556 -7.20E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997986882 0.0002013118
+ Core density on regular grids: 8.0007387400 0.0007387400
+ Total charge density on r-space grids: 0.0009400518
+ Total charge density g-space grids: 0.0009400518
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00014662 -17.1296077025 3.36E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997986928 0.0002013072
+ Core density on regular grids: 8.0007387400 0.0007387400
+ Total charge density on r-space grids: 0.0009400472
+ Total charge density g-space grids: 0.0009400472
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00011266 -17.1294448581 1.63E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997986887 0.0002013113
+ Core density on regular grids: 8.0007387400 0.0007387400
+ Total charge density on r-space grids: 0.0009400513
+ Total charge density g-space grids: 0.0009400513
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00005837 -17.1294479724 -3.11E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997986907 0.0002013093
+ Core density on regular grids: 8.0007387400 0.0007387400
+ Total charge density on r-space grids: 0.0009400493
+ Total charge density g-space grids: 0.0009400493
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00004147 -17.1292907484 1.57E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997986903 0.0002013097
+ Core density on regular grids: 8.0007387400 0.0007387400
+ Total charge density on r-space grids: 0.0009400497
+ Total charge density g-space grids: 0.0009400497
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00001983 -17.1293509622 -6.02E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997986916 0.0002013084
+ Core density on regular grids: 8.0007387400 0.0007387400
+ Total charge density on r-space grids: 0.0009400484
+ Total charge density g-space grids: 0.0009400484
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00000671 -17.1293364657 1.45E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -7.9997986916 0.0002013084
+ Core density on regular grids: 8.0007387400 0.0007387400
+ Total charge density on r-space grids: 0.0009400484
+ Total charge density g-space grids: 0.0009400484
+
+ Overlap energy of the core charge distribution: 0.00000093831977
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 13.00660769007640
+ Hartree energy: 17.87302969585060
+ Exchange-correlation energy: -4.17608424402857
+
+ Total energy: -17.12933646569663
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.644101 -0.644101
+ 2 H 2 0.680875 0.319125
+ 3 H 2 0.675024 0.324976
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.544 -0.544
+ 2 H 2 1.000 0.714 0.286
+ 3 H 2 1.000 0.742 0.258
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997986914 0.0002013086
+ Core density on regular grids: 8.0007387400 0.0007387400
+ Total charge density on r-space grids: 0.0009400486
+ Total charge density g-space grids: 0.0009400486
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.129325641762666
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 1
+
+ B(1) = 2.500000
+ B(2) = -2.000000
+ B(3) = 0.500000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9994744611 0.0005255389
+ Core density on regular grids: 7.9999673853 -0.0000326147
+ Total charge density on r-space grids: 0.0004929242
+ Total charge density g-space grids: 0.0004929242
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.83895212 -16.8599506844 -1.69E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9996413419 0.0003586581
+ Core density on regular grids: 7.9999673853 -0.0000326147
+ Total charge density on r-space grids: 0.0003260434
+ Total charge density g-space grids: 0.0003260434
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.58430035 -15.1144582924 1.75E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997831107 0.0002168893
+ Core density on regular grids: 7.9999673853 -0.0000326147
+ Total charge density on r-space grids: 0.0001842746
+ Total charge density g-space grids: 0.0001842746
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.14347126 -17.5487257777 -2.43E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997719871 0.0002280129
+ Core density on regular grids: 7.9999673853 -0.0000326147
+ Total charge density on r-space grids: 0.0001953982
+ Total charge density g-space grids: 0.0001953982
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.02040700 -17.1154017634 4.33E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997730246 0.0002269754
+ Core density on regular grids: 7.9999673853 -0.0000326147
+ Total charge density on r-space grids: 0.0001943607
+ Total charge density g-space grids: 0.0001943607
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00444064 -17.1634514209 -4.80E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997728982 0.0002271018
+ Core density on regular grids: 7.9999673853 -0.0000326147
+ Total charge density on r-space grids: 0.0001944871
+ Total charge density g-space grids: 0.0001944871
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00121711 -17.1566603138 6.79E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997727671 0.0002272329
+ Core density on regular grids: 7.9999673853 -0.0000326147
+ Total charge density on r-space grids: 0.0001946182
+ Total charge density g-space grids: 0.0001946182
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00048987 -17.1537131607 2.95E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997727546 0.0002272454
+ Core density on regular grids: 7.9999673853 -0.0000326147
+ Total charge density on r-space grids: 0.0001946307
+ Total charge density g-space grids: 0.0001946307
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00015258 -17.1532287840 4.84E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997726985 0.0002273015
+ Core density on regular grids: 7.9999673853 -0.0000326147
+ Total charge density on r-space grids: 0.0001946868
+ Total charge density g-space grids: 0.0001946868
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00019945 -17.1532835728 -5.48E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997726844 0.0002273156
+ Core density on regular grids: 7.9999673853 -0.0000326147
+ Total charge density on r-space grids: 0.0001947009
+ Total charge density g-space grids: 0.0001947009
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00005400 -17.1530858594 1.98E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997726782 0.0002273218
+ Core density on regular grids: 7.9999673853 -0.0000326147
+ Total charge density on r-space grids: 0.0001947071
+ Total charge density g-space grids: 0.0001947071
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00003148 -17.1532425188 -1.57E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997726730 0.0002273270
+ Core density on regular grids: 7.9999673853 -0.0000326147
+ Total charge density on r-space grids: 0.0001947123
+ Total charge density g-space grids: 0.0001947123
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00000959 -17.1532070091 3.55E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -7.9997726730 0.0002273270
+ Core density on regular grids: 7.9999673853 -0.0000326147
+ Total charge density on r-space grids: 0.0001947123
+ Total charge density g-space grids: 0.0001947123
+
+ Overlap energy of the core charge distribution: 0.00000012624770
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.89456119866905
+ Hartree energy: 17.93226761284651
+ Exchange-correlation energy: -4.14714540090327
+
+ Total energy: -17.15320700905484
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.651488 -0.651488
+ 2 H 2 0.677375 0.322625
+ 3 H 2 0.671137 0.328863
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.720 0.280
+ 3 H 2 1.000 0.725 0.275
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997726734 0.0002273266
+ Core density on regular grids: 7.9999673853 -0.0000326147
+ Total charge density on r-space grids: 0.0001947119
+ Total charge density g-space grids: 0.0001947119
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.153205360480122
+
+
+ -------- Informations at step = 1 ------------
+ Optimization Method = LBFGS
+ Total Energy = -17.1532053605
+ Real energy change = -0.0043815970
+ Decrease in energy = YES
+ Used time = 9.263
+
+ Convergence check :
+ Max. step size = 0.0371718634
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0129508474
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0509108061
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0273343647
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 2
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 2
+
+ B(1) = 2.800000
+ B(2) = -2.800000
+ B(3) = 1.200000
+ B(4) = -0.200000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000492383 -0.0000492383
+ Core density on regular grids: 7.9997269984 -0.0002730016
+ Total charge density on r-space grids: -0.0003222399
+ Total charge density g-space grids: -0.0003222399
+
+ 1 Pulay/Diag. 0.50E+00 0.1 1.00823780 -17.0546745741 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9999056288 0.0000943712
+ Core density on regular grids: 7.9997269984 -0.0002730016
+ Total charge density on r-space grids: -0.0001786304
+ Total charge density g-space grids: -0.0001786304
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.27748011 -18.0897914110 -1.04E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997688219 0.0002311781
+ Core density on regular grids: 7.9997269984 -0.0002730016
+ Total charge density on r-space grids: -0.0000418235
+ Total charge density g-space grids: -0.0000418235
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.06048882 -16.9040499687 1.19E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997739619 0.0002260381
+ Core density on regular grids: 7.9997269984 -0.0002730016
+ Total charge density on r-space grids: -0.0000469635
+ Total charge density g-space grids: -0.0000469635
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00636781 -17.1708606157 -2.67E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997731377 0.0002268623
+ Core density on regular grids: 7.9997269984 -0.0002730016
+ Total charge density on r-space grids: -0.0000461393
+ Total charge density g-space grids: -0.0000461393
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00155852 -17.1554622398 1.54E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997731860 0.0002268140
+ Core density on regular grids: 7.9997269984 -0.0002730016
+ Total charge density on r-space grids: -0.0000461876
+ Total charge density g-space grids: -0.0000461876
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00023068 -17.1570071182 -1.54E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997731898 0.0002268102
+ Core density on regular grids: 7.9997269984 -0.0002730016
+ Total charge density on r-space grids: -0.0000461914
+ Total charge density g-space grids: -0.0000461914
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00011128 -17.1564822877 5.25E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997731786 0.0002268214
+ Core density on regular grids: 7.9997269984 -0.0002730016
+ Total charge density on r-space grids: -0.0000461803
+ Total charge density g-space grids: -0.0000461803
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00004880 -17.1563455421 1.37E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997731722 0.0002268278
+ Core density on regular grids: 7.9997269984 -0.0002730016
+ Total charge density on r-space grids: -0.0000461738
+ Total charge density g-space grids: -0.0000461738
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002590 -17.1562900001 5.55E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997731718 0.0002268282
+ Core density on regular grids: 7.9997269984 -0.0002730016
+ Total charge density on r-space grids: -0.0000461734
+ Total charge density g-space grids: -0.0000461734
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00001913 -17.1562382789 5.17E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997731700 0.0002268300
+ Core density on regular grids: 7.9997269984 -0.0002730016
+ Total charge density on r-space grids: -0.0000461716
+ Total charge density g-space grids: -0.0000461716
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000713 -17.1562809397 -4.27E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997731700 0.0002268300
+ Core density on regular grids: 7.9997269984 -0.0002730016
+ Total charge density on r-space grids: -0.0000461716
+ Total charge density g-space grids: -0.0000461716
+
+ Overlap energy of the core charge distribution: 0.00000016462695
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.90759951053865
+ Hartree energy: 17.91955385290811
+ Exchange-correlation energy: -4.15054392184817
+
+ Total energy: -17.15628093968930
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.652670 -0.652670
+ 2 H 2 0.677520 0.322480
+ 3 H 2 0.669810 0.330190
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.718 0.282
+ 3 H 2 1.000 0.728 0.272
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997731704 0.0002268296
+ Core density on regular grids: 7.9997269984 -0.0002730016
+ Total charge density on r-space grids: -0.0000461720
+ Total charge density g-space grids: -0.0000461720
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.156252047295311
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9996789811 0.0003210189
+ Core density on regular grids: 7.9984128402 -0.0015871598
+ Total charge density on r-space grids: -0.0012661409
+ Total charge density g-space grids: -0.0012661409
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.33215635 -17.1514674483 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997304879 0.0002695121
+ Core density on regular grids: 7.9984128402 -0.0015871598
+ Total charge density on r-space grids: -0.0013176477
+ Total charge density g-space grids: -0.0013176477
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.14736404 -16.6854032058 4.66E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997773983 0.0002226017
+ Core density on regular grids: 7.9984128402 -0.0015871598
+ Total charge density on r-space grids: -0.0013645581
+ Total charge density g-space grids: -0.0013645581
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.02861055 -17.2843934758 -5.99E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997742360 0.0002257640
+ Core density on regular grids: 7.9984128402 -0.0015871598
+ Total charge density on r-space grids: -0.0013613959
+ Total charge density g-space grids: -0.0013613959
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00313256 -17.1633937789 1.21E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997745297 0.0002254703
+ Core density on regular grids: 7.9984128402 -0.0015871598
+ Total charge density on r-space grids: -0.0013616895
+ Total charge density g-space grids: -0.0013616895
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00077467 -17.1714486114 -8.05E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997745094 0.0002254906
+ Core density on regular grids: 7.9984128402 -0.0015871598
+ Total charge density on r-space grids: -0.0013616692
+ Total charge density g-space grids: -0.0013616692
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00017242 -17.1703669701 1.08E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997744901 0.0002255099
+ Core density on regular grids: 7.9984128402 -0.0015871598
+ Total charge density on r-space grids: -0.0013616499
+ Total charge density g-space grids: -0.0013616499
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00009767 -17.1700978200 2.69E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997744885 0.0002255115
+ Core density on regular grids: 7.9984128402 -0.0015871598
+ Total charge density on r-space grids: -0.0013616483
+ Total charge density g-space grids: -0.0013616483
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00003010 -17.1700354525 6.24E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997744820 0.0002255180
+ Core density on regular grids: 7.9984128402 -0.0015871598
+ Total charge density on r-space grids: -0.0013616418
+ Total charge density g-space grids: -0.0013616418
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00003359 -17.1700651366 -2.97E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997744792 0.0002255208
+ Core density on regular grids: 7.9984128402 -0.0015871598
+ Total charge density on r-space grids: -0.0013616391
+ Total charge density g-space grids: -0.0013616391
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00001167 -17.1700142230 5.09E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997744785 0.0002255215
+ Core density on regular grids: 7.9984128402 -0.0015871598
+ Total charge density on r-space grids: -0.0013616384
+ Total charge density g-space grids: -0.0013616384
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000706 -17.1700470921 -3.29E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997744785 0.0002255215
+ Core density on regular grids: 7.9984128402 -0.0015871598
+ Total charge density on r-space grids: -0.0013616384
+ Total charge density g-space grids: -0.0013616384
+
+ Overlap energy of the core charge distribution: 0.00000065836680
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.96489883940635
+ Hartree energy: 17.86262502177168
+ Exchange-correlation energy: -4.16468106568853
+
+ Total energy: -17.17004709205854
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.655924 -0.655924
+ 2 H 2 0.676423 0.323577
+ 3 H 2 0.667652 0.332348
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.550 -0.550
+ 2 H 2 1.000 0.711 0.289
+ 3 H 2 1.000 0.739 0.261
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997744779 0.0002255221
+ Core density on regular grids: 7.9984128402 -0.0015871598
+ Total charge density on r-space grids: -0.0013616378
+ Total charge density g-space grids: -0.0013616378
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.170044188713398
+
+
+ -------- Informations at step = 2 ------------
+ Optimization Method = LBFGS
+ Total Energy = -17.1700441887
+ Real energy change = -0.0168388282
+ Decrease in energy = YES
+ Used time = 4.039
+
+ Convergence check :
+ Max. step size = 0.0897899073
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0537875432
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.3155808580
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1449012686
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 3
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001461154 -0.0001461154
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002551684
+ Total charge density g-space grids: 0.0002551684
+
+ 1 Pulay/Diag. 0.50E+00 0.1 2.27900518 -16.0655368411 -1.61E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001759591 -0.0001759591
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002253246
+ Total charge density g-space grids: 0.0002253246
+
+ 2 Pulay/Diag. 0.50E+00 0.2 3.12881515 -20.5828317250 -4.52E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002876584 -0.0002876584
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0001136254
+ Total charge density g-space grids: 0.0001136254
+
+ 3 Pulay/Diag. 0.50E+00 0.2 1.71129077 -12.8050004981 7.78E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002191101 -0.0002191101
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0001821737
+ Total charge density g-space grids: 0.0001821737
+
+ 4 Pulay/Diag. 0.50E+00 0.2 1.21115055 -18.3526490002 -5.55E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002304490 -0.0002304490
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0001708347
+ Total charge density g-space grids: 0.0001708347
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.14450445 -16.6489027906 1.70E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001804816 -0.0001804816
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002208022
+ Total charge density g-space grids: 0.0002208022
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.11246916 -16.8344543720 -1.86E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001508625 -0.0001508625
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002504213
+ Total charge density g-space grids: 0.0002504213
+
+ 7 Pulay/Diag. 0.50E+00 0.2 1.63079902 -16.4141967819 4.20E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001464499 -0.0001464499
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002548339
+ Total charge density g-space grids: 0.0002548339
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.02992925 -18.0953413641 -1.68E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002388642 -0.0002388642
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0001624196
+ Total charge density g-space grids: 0.0001624196
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.16676235 -18.1006544516 -5.31E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001786540 -0.0001786540
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002226297
+ Total charge density g-space grids: 0.0002226297
+
+ 10 Pulay/Diag. 0.50E+00 0.2 1.49863747 -18.2981970339 -1.98E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001495928 -0.0001495928
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002516910
+ Total charge density g-space grids: 0.0002516910
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.38442428 -16.7377500367 1.56E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001470114 -0.0001470114
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002542723
+ Total charge density g-space grids: 0.0002542723
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.08473046 -16.3607011905 3.77E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001607210 -0.0001607210
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002405627
+ Total charge density g-space grids: 0.0002405627
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.23769482 -16.1886492228 1.72E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001716103 -0.0001716103
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002296734
+ Total charge density g-space grids: 0.0002296734
+
+ 14 Pulay/Diag. 0.50E+00 0.2 1.37638108 -16.5906550413 -4.02E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001637654 -0.0001637654
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002375184
+ Total charge density g-space grids: 0.0002375184
+
+ 15 Pulay/Diag. 0.50E+00 0.2 1.27750788 -18.0503019653 -1.46E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001633530 -0.0001633530
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002379308
+ Total charge density g-space grids: 0.0002379308
+
+ 16 Pulay/Diag. 0.50E+00 0.2 1.58333274 -16.8271205977 1.22E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001591054 -0.0001591054
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002421784
+ Total charge density g-space grids: 0.0002421784
+
+ 17 Pulay/Diag. 0.50E+00 0.2 1.55071935 -18.0399357483 -1.21E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001624129 -0.0001624129
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002388708
+ Total charge density g-space grids: 0.0002388708
+
+ 18 Pulay/Diag. 0.50E+00 0.2 0.03653405 -16.7286797045 1.31E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622498 -0.0001622498
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002390339
+ Total charge density g-space grids: 0.0002390339
+
+ 19 Pulay/Diag. 0.50E+00 0.2 0.02498550 -16.6465540237 8.21E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001610590 -0.0001610590
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002402248
+ Total charge density g-space grids: 0.0002402248
+
+ 20 Pulay/Diag. 0.50E+00 0.2 0.04515976 -16.6913845474 -4.48E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001625756 -0.0001625756
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002387082
+ Total charge density g-space grids: 0.0002387082
+
+ 21 Pulay/Diag. 0.50E+00 0.2 0.08913325 -16.6714156059 2.00E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001563832 -0.0001563832
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002449005
+ Total charge density g-space grids: 0.0002449005
+
+ 22 Pulay/Diag. 0.50E+00 0.2 1.39215164 -16.7738495976 -1.02E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001641496 -0.0001641496
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002371341
+ Total charge density g-space grids: 0.0002371341
+
+ 23 Pulay/Diag. 0.50E+00 0.2 1.30068699 -18.1729698736 -1.40E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001648507 -0.0001648507
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002364331
+ Total charge density g-space grids: 0.0002364331
+
+ 24 Pulay/Diag. 0.50E+00 0.2 0.11649570 -16.8290491216 1.34E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001656180 -0.0001656180
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002356658
+ Total charge density g-space grids: 0.0002356658
+
+ 25 Pulay/Diag. 0.50E+00 0.2 0.09145111 -16.7869069058 4.21E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001571495 -0.0001571495
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002441343
+ Total charge density g-space grids: 0.0002441343
+
+ 26 Pulay/Diag. 0.50E+00 0.2 0.33746396 -16.7470378560 3.99E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001665134 -0.0001665134
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002347704
+ Total charge density g-space grids: 0.0002347704
+
+ 27 Pulay/Diag. 0.50E+00 0.2 1.48348512 -16.3712285080 3.76E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001639408 -0.0001639408
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002373430
+ Total charge density g-space grids: 0.0002373430
+
+ 28 Pulay/Diag. 0.50E+00 0.2 1.33302225 -18.0564677532 -1.69E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001626596 -0.0001626596
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002386242
+ Total charge density g-space grids: 0.0002386242
+
+ 29 Pulay/Diag. 0.50E+00 0.2 0.02156456 -16.7192563262 1.34E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001619993 -0.0001619993
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002392844
+ Total charge density g-space grids: 0.0002392844
+
+ 30 Pulay/Diag. 0.50E+00 0.2 0.01948362 -16.7421823073 -2.29E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001617039 -0.0001617039
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002395799
+ Total charge density g-space grids: 0.0002395799
+
+ 31 Pulay/Diag. 0.50E+00 0.2 0.00631460 -16.7585506249 -1.64E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001618927 -0.0001618927
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002393911
+ Total charge density g-space grids: 0.0002393911
+
+ 32 Pulay/Diag. 0.50E+00 0.2 0.00731051 -16.7640217561 -5.47E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001796974 -0.0001796974
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002215864
+ Total charge density g-space grids: 0.0002215864
+
+ 33 Pulay/Diag. 0.50E+00 0.2 1.33497511 -16.7347642167 2.93E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001635896 -0.0001635896
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002376942
+ Total charge density g-space grids: 0.0002376942
+
+ 34 Pulay/Diag. 0.50E+00 0.2 0.07606882 -18.0752814681 -1.34E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001623540 -0.0001623540
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002389298
+ Total charge density g-space grids: 0.0002389298
+
+ 35 Pulay/Diag. 0.50E+00 0.2 1.24702088 -18.0623931833 1.29E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001625042 -0.0001625042
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002387796
+ Total charge density g-space grids: 0.0002387796
+
+ 36 Pulay/Diag. 0.50E+00 0.2 0.09264148 -16.7909525745 1.27E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001625051 -0.0001625051
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002387787
+ Total charge density g-space grids: 0.0002387787
+
+ 37 Pulay/Diag. 0.50E+00 0.2 0.00219996 -16.7725896898 1.84E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001624946 -0.0001624946
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002387892
+ Total charge density g-space grids: 0.0002387892
+
+ 38 Pulay/Diag. 0.50E+00 0.2 0.01740604 -16.7765795569 -3.99E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001620716 -0.0001620716
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002392121
+ Total charge density g-space grids: 0.0002392121
+
+ 39 Pulay/Diag. 0.50E+00 0.2 1.42190911 -16.7764550405 1.25E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622743 -0.0001622743
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002390095
+ Total charge density g-space grids: 0.0002390095
+
+ 40 Pulay/Diag. 0.50E+00 0.2 1.40146135 -18.0653897613 -1.29E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001623218 -0.0001623218
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002389620
+ Total charge density g-space grids: 0.0002389620
+
+ 41 Pulay/Diag. 0.50E+00 0.2 0.02099492 -16.7598883468 1.31E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001623672 -0.0001623672
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002389166
+ Total charge density g-space grids: 0.0002389166
+
+ 42 Pulay/Diag. 0.50E+00 0.2 0.01428233 -16.7667398335 -6.85E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001623619 -0.0001623619
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002389218
+ Total charge density g-space grids: 0.0002389218
+
+ 43 Pulay/Diag. 0.50E+00 0.2 0.01235645 -16.7636146145 3.13E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001623471 -0.0001623471
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002389367
+ Total charge density g-space grids: 0.0002389367
+
+ 44 Pulay/Diag. 0.50E+00 0.2 0.00384518 -16.7700480580 -6.43E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001642290 -0.0001642290
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002370548
+ Total charge density g-space grids: 0.0002370548
+
+ 45 Pulay/Diag. 0.50E+00 0.2 1.37872082 -16.7622039903 7.84E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001634511 -0.0001634511
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002378327
+ Total charge density g-space grids: 0.0002378327
+
+ 46 Pulay/Diag. 0.50E+00 0.2 0.06570090 -18.1058372223 -1.34E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001623427 -0.0001623427
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002389411
+ Total charge density g-space grids: 0.0002389411
+
+ 47 Pulay/Diag. 0.50E+00 0.2 1.37005384 -18.0673820101 3.85E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001625978 -0.0001625978
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002386860
+ Total charge density g-space grids: 0.0002386860
+
+ 48 Pulay/Diag. 0.50E+00 0.2 1.39851495 -16.7701064230 1.30E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001626494 -0.0001626494
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002386344
+ Total charge density g-space grids: 0.0002386344
+
+ 49 Pulay/Diag. 0.50E+00 0.2 0.01707984 -18.0626533092 -1.29E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001627915 -0.0001627915
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002384923
+ Total charge density g-space grids: 0.0002384923
+
+ 50 Pulay/Diag. 0.50E+00 0.2 0.03179155 -18.0618373099 8.16E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001627823 -0.0001627823
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002385015
+ Total charge density g-space grids: 0.0002385015
+
+ 51 Pulay/Diag. 0.50E+00 0.2 0.00222347 -18.0642953007 -2.46E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001646765 -0.0001646765
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002366073
+ Total charge density g-space grids: 0.0002366073
+
+ 52 Pulay/Diag. 0.50E+00 0.2 0.03595422 -18.0634099996 8.85E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9996903286 0.0003096714
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0007109552
+ Total charge density g-space grids: 0.0007109552
+
+ 53 Pulay/Diag. 0.50E+00 0.2 2.06180338 -17.7420705871 3.21E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998083750 0.0001916250
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0005929087
+ Total charge density g-space grids: 0.0005929087
+
+ 54 Pulay/Diag. 0.50E+00 0.2 0.17365876 -13.8439439638 3.90E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001557533 -0.0001557533
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002455304
+ Total charge density g-space grids: 0.0002455304
+
+ 55 Pulay/Diag. 0.50E+00 0.2 0.44373049 -14.7019630040 -8.58E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001917454 -0.0001917454
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002095384
+ Total charge density g-space grids: 0.0002095384
+
+ 56 Pulay/Diag. 0.50E+00 0.2 0.36202678 -16.0499880088 -1.35E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001384015 -0.0001384015
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002628823
+ Total charge density g-space grids: 0.0002628823
+
+ 57 Pulay/Diag. 0.50E+00 0.2 0.42556274 -16.6658177957 -6.16E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002411138 -0.0002411138
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0001601700
+ Total charge density g-space grids: 0.0001601700
+
+ 58 Pulay/Diag. 0.50E+00 0.2 1.95356244 -15.9923528259 6.73E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002085515 -0.0002085515
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0001927322
+ Total charge density g-space grids: 0.0001927322
+
+ 59 Pulay/Diag. 0.50E+00 0.2 1.46989198 -18.2768937847 -2.28E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001945557 -0.0001945557
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002067280
+ Total charge density g-space grids: 0.0002067280
+
+ 60 Pulay/Diag. 0.50E+00 0.2 0.12906007 -17.2205014289 1.06E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001909801 -0.0001909801
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002103036
+ Total charge density g-space grids: 0.0002103036
+
+ 61 Pulay/Diag. 0.50E+00 0.2 0.07472571 -17.0738165976 1.47E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001764994 -0.0001764994
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002247844
+ Total charge density g-space grids: 0.0002247844
+
+ 62 Pulay/Diag. 0.50E+00 0.2 0.09892848 -16.9461829651 1.28E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001578257 -0.0001578257
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002434580
+ Total charge density g-space grids: 0.0002434580
+
+ 63 Pulay/Diag. 0.50E+00 0.2 0.08682253 -17.0480270547 -1.02E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001351406 -0.0001351406
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002661432
+ Total charge density g-space grids: 0.0002661432
+
+ 64 Pulay/Diag. 0.50E+00 0.2 1.46525068 -16.9963772054 5.16E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001256881 -0.0001256881
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002755957
+ Total charge density g-space grids: 0.0002755957
+
+ 65 Pulay/Diag. 0.50E+00 0.2 1.59186548 -17.9874089551 -9.91E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001592552 -0.0001592552
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002420285
+ Total charge density g-space grids: 0.0002420285
+
+ 66 Pulay/Diag. 0.50E+00 0.2 0.17784278 -16.3771930599 1.61E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001621934 -0.0001621934
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002390904
+ Total charge density g-space grids: 0.0002390904
+
+ 67 Pulay/Diag. 0.50E+00 0.2 0.02362942 -16.5883437076 -2.11E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001602716 -0.0001602716
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002410122
+ Total charge density g-space grids: 0.0002410122
+
+ 68 Pulay/Diag. 0.50E+00 0.2 0.06407785 -16.6134231555 -2.51E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001609348 -0.0001609348
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002403489
+ Total charge density g-space grids: 0.0002403489
+
+ 69 Pulay/Diag. 0.50E+00 0.2 0.02932984 -16.7121197165 -9.87E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001614802 -0.0001614802
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002398036
+ Total charge density g-space grids: 0.0002398036
+
+ 70 Pulay/Diag. 0.50E+00 0.2 1.42674045 -16.6169100281 9.52E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001700413 -0.0001700413
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002312425
+ Total charge density g-space grids: 0.0002312425
+
+ 71 Pulay/Diag. 0.50E+00 0.2 1.42442295 -18.0922213292 -1.48E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001643608 -0.0001643608
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002369229
+ Total charge density g-space grids: 0.0002369229
+
+ 72 Pulay/Diag. 0.50E+00 0.2 0.04394066 -16.6461620654 1.45E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001647679 -0.0001647679
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002365159
+ Total charge density g-space grids: 0.0002365159
+
+ 73 Pulay/Diag. 0.50E+00 0.2 0.01515478 -16.7209181779 -7.48E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001639898 -0.0001639898
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002372939
+ Total charge density g-space grids: 0.0002372939
+
+ 74 Pulay/Diag. 0.50E+00 0.2 0.02195999 -16.7158691456 5.05E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001705678 -0.0001705678
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002307160
+ Total charge density g-space grids: 0.0002307160
+
+ 75 Pulay/Diag. 0.50E+00 0.2 0.15013307 -16.7832719582 -6.74E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001599099 -0.0001599099
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002413739
+ Total charge density g-space grids: 0.0002413739
+
+ 76 Pulay/Diag. 0.50E+00 0.2 1.47362393 -16.4917032153 2.92E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001623246 -0.0001623246
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002389592
+ Total charge density g-space grids: 0.0002389592
+
+ 77 Pulay/Diag. 0.50E+00 0.2 0.04101586 -18.0791990967 -1.59E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001630377 -0.0001630377
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002382460
+ Total charge density g-space grids: 0.0002382460
+
+ 78 Pulay/Diag. 0.50E+00 0.2 1.36505243 -18.0682644455 1.09E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001625150 -0.0001625150
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002387688
+ Total charge density g-space grids: 0.0002387688
+
+ 79 Pulay/Diag. 0.50E+00 0.2 1.39074994 -16.7682785626 1.30E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001618759 -0.0001618759
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002394079
+ Total charge density g-space grids: 0.0002394079
+
+ 80 Pulay/Diag. 0.50E+00 0.2 0.02913471 -18.0606045598 -1.29E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622846 -0.0001622846
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002389992
+ Total charge density g-space grids: 0.0002389992
+
+ 81 Pulay/Diag. 0.50E+00 0.2 0.00758724 -18.0681157087 -7.51E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001616619 -0.0001616619
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002396219
+ Total charge density g-space grids: 0.0002396219
+
+ 82 Pulay/Diag. 0.50E+00 0.2 0.05587357 -18.0670013346 1.11E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001621481 -0.0001621481
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002391357
+ Total charge density g-space grids: 0.0002391357
+
+ 83 Pulay/Diag. 0.50E+00 0.2 0.09013216 -18.0636316645 3.37E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998341676 0.0001658324
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0005671162
+ Total charge density g-space grids: 0.0005671162
+
+ 84 Pulay/Diag. 0.50E+00 0.2 1.98246712 -18.0660706829 -2.44E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000966178 -0.0000966178
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0003046659
+ Total charge density g-space grids: 0.0003046659
+
+ 85 Pulay/Diag. 0.50E+00 0.2 0.20628650 -15.0919123800 2.97E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001556116 -0.0001556116
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002456721
+ Total charge density g-space grids: 0.0002456721
+
+ 86 Pulay/Diag. 0.50E+00 0.2 0.44047697 -15.6503404507 -5.58E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001585800 -0.0001585800
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002427038
+ Total charge density g-space grids: 0.0002427038
+
+ 87 Pulay/Diag. 0.50E+00 0.2 0.19889738 -16.6089347714 -9.59E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001724896 -0.0001724896
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002287942
+ Total charge density g-space grids: 0.0002287942
+
+ 88 Pulay/Diag. 0.50E+00 0.2 0.14619111 -16.2032818353 4.06E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001499797 -0.0001499797
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002513041
+ Total charge density g-space grids: 0.0002513041
+
+ 89 Pulay/Diag. 0.50E+00 0.2 1.54878980 -16.4194139243 -2.16E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001726657 -0.0001726657
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002286180
+ Total charge density g-space grids: 0.0002286180
+
+ 90 Pulay/Diag. 0.50E+00 0.2 1.42819653 -18.1693747113 -1.75E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001709197 -0.0001709197
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002303641
+ Total charge density g-space grids: 0.0002303641
+
+ 91 Pulay/Diag. 0.50E+00 0.2 0.09260949 -16.7393903467 1.43E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001708068 -0.0001708068
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002304770
+ Total charge density g-space grids: 0.0002304770
+
+ 92 Pulay/Diag. 0.50E+00 0.2 0.03882473 -16.6049711329 1.34E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001678237 -0.0001678237
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002334601
+ Total charge density g-space grids: 0.0002334601
+
+ 93 Pulay/Diag. 0.50E+00 0.2 0.09360735 -16.6465461146 -4.16E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001690779 -0.0001690779
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002322059
+ Total charge density g-space grids: 0.0002322059
+
+ 94 Pulay/Diag. 0.50E+00 0.2 0.03518824 -16.7910932237 -1.45E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001631830 -0.0001631830
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002381007
+ Total charge density g-space grids: 0.0002381007
+
+ 95 Pulay/Diag. 0.50E+00 0.2 1.36154383 -16.7053118123 8.58E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001632429 -0.0001632429
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002380409
+ Total charge density g-space grids: 0.0002380409
+
+ 96 Pulay/Diag. 0.50E+00 0.2 0.02085509 -18.0660558750 -1.36E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001617471 -0.0001617471
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002395367
+ Total charge density g-space grids: 0.0002395367
+
+ 97 Pulay/Diag. 0.50E+00 0.2 1.34584736 -18.0814790983 -1.54E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001643702 -0.0001643702
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002369136
+ Total charge density g-space grids: 0.0002369136
+
+ 98 Pulay/Diag. 0.50E+00 0.2 0.06272235 -16.6870057717 1.39E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001640548 -0.0001640548
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002372290
+ Total charge density g-space grids: 0.0002372290
+
+ 99 Pulay/Diag. 0.50E+00 0.2 0.01477289 -16.7296071561 -4.26E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622757 -0.0001622757
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002390081
+ Total charge density g-space grids: 0.0002390081
+
+ 100 Pulay/Diag. 0.50E+00 0.2 0.00371163 -16.7202449315 9.36E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001643677 -0.0001643677
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002369161
+ Total charge density g-space grids: 0.0002369161
+
+ 101 Pulay/Diag. 0.50E+00 0.2 0.03903220 -16.7257475727 -5.50E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001496600 -0.0001496600
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002516237
+ Total charge density g-space grids: 0.0002516237
+
+ 102 Pulay/Diag. 0.50E+00 0.2 1.31641362 -16.8058494290 -8.01E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001671699 -0.0001671699
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002341139
+ Total charge density g-space grids: 0.0002341139
+
+ 103 Pulay/Diag. 0.50E+00 0.2 1.35037397 -18.1813700491 -1.38E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001664458 -0.0001664458
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002348380
+ Total charge density g-space grids: 0.0002348380
+
+ 104 Pulay/Diag. 0.50E+00 0.2 0.03832744 -16.7689189714 1.41E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001647755 -0.0001647755
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002365083
+ Total charge density g-space grids: 0.0002365083
+
+ 105 Pulay/Diag. 0.50E+00 0.2 0.05844797 -16.7535179538 1.54E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001643536 -0.0001643536
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002369302
+ Total charge density g-space grids: 0.0002369302
+
+ 106 Pulay/Diag. 0.50E+00 0.2 1.36717644 -16.8156055756 -6.21E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001651200 -0.0001651200
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002361638
+ Total charge density g-space grids: 0.0002361638
+
+ 107 Pulay/Diag. 0.50E+00 0.2 1.37448748 -18.0703747104 -1.25E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001594834 -0.0001594834
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002418004
+ Total charge density g-space grids: 0.0002418004
+
+ 108 Pulay/Diag. 0.50E+00 0.2 1.25756449 -16.8205613377 1.25E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001610282 -0.0001610282
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002402556
+ Total charge density g-space grids: 0.0002402556
+
+ 109 Pulay/Diag. 0.50E+00 0.2 1.27728946 -18.0682469427 -1.25E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001624064 -0.0001624064
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002388774
+ Total charge density g-space grids: 0.0002388774
+
+ 110 Pulay/Diag. 0.50E+00 0.2 0.01672860 -16.7449461917 1.32E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001605035 -0.0001605035
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002407803
+ Total charge density g-space grids: 0.0002407803
+
+ 111 Pulay/Diag. 0.50E+00 0.2 1.46602059 -16.7660641756 -2.11E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001624926 -0.0001624926
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002387911
+ Total charge density g-space grids: 0.0002387911
+
+ 112 Pulay/Diag. 0.50E+00 0.2 1.39093379 -18.0592811787 -1.29E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001626062 -0.0001626062
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002386775
+ Total charge density g-space grids: 0.0002386775
+
+ 113 Pulay/Diag. 0.50E+00 0.2 1.47439667 -16.7776137874 1.28E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001624934 -0.0001624934
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002387903
+ Total charge density g-space grids: 0.0002387903
+
+ 114 Pulay/Diag. 0.50E+00 0.2 0.11658168 -18.0180336133 -1.24E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622658 -0.0001622658
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002390180
+ Total charge density g-space grids: 0.0002390180
+
+ 115 Pulay/Diag. 0.50E+00 0.2 1.47609775 -18.0480897327 -3.01E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001624646 -0.0001624646
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002388192
+ Total charge density g-space grids: 0.0002388192
+
+ 116 Pulay/Diag. 0.50E+00 0.2 0.00894059 -16.7687948563 1.28E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622692 -0.0001622692
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002390146
+ Total charge density g-space grids: 0.0002390146
+
+ 117 Pulay/Diag. 0.50E+00 0.2 0.00662779 -16.7642257930 4.57E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622660 -0.0001622660
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002390178
+ Total charge density g-space grids: 0.0002390178
+
+ 118 Pulay/Diag. 0.50E+00 0.2 0.01454671 -16.7689762967 -4.75E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622138 -0.0001622138
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002390699
+ Total charge density g-space grids: 0.0002390699
+
+ 119 Pulay/Diag. 0.50E+00 0.2 0.02210383 -16.7711887434 -2.21E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001647707 -0.0001647707
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002365131
+ Total charge density g-space grids: 0.0002365131
+
+ 120 Pulay/Diag. 0.50E+00 0.2 1.50145756 -16.7876434500 -1.65E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001632958 -0.0001632958
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002379880
+ Total charge density g-space grids: 0.0002379880
+
+ 121 Pulay/Diag. 0.50E+00 0.2 0.09804396 -18.1095866257 -1.32E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001627225 -0.0001627225
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002385613
+ Total charge density g-space grids: 0.0002385613
+
+ 122 Pulay/Diag. 0.50E+00 0.2 1.25605445 -18.0603068104 4.93E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001627495 -0.0001627495
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002385343
+ Total charge density g-space grids: 0.0002385343
+
+ 123 Pulay/Diag. 0.50E+00 0.2 0.11395472 -16.7932775523 1.27E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001614783 -0.0001614783
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002398055
+ Total charge density g-space grids: 0.0002398055
+
+ 124 Pulay/Diag. 0.50E+00 0.2 0.03213106 -16.7712868830 2.20E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001626035 -0.0001626035
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002386803
+ Total charge density g-space grids: 0.0002386803
+
+ 125 Pulay/Diag. 0.50E+00 0.2 0.11909108 -16.7272286461 4.41E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001625887 -0.0001625887
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002386951
+ Total charge density g-space grids: 0.0002386951
+
+ 126 Pulay/Diag. 0.50E+00 0.2 0.10182041 -16.7904088816 -6.32E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001548807 -0.0001548807
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002464031
+ Total charge density g-space grids: 0.0002464031
+
+ 127 Pulay/Diag. 0.50E+00 0.2 1.30328291 -16.8083888272 -1.80E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001644397 -0.0001644397
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002368441
+ Total charge density g-space grids: 0.0002368441
+
+ 128 Pulay/Diag. 0.50E+00 0.2 1.47858414 -18.1377560707 -1.33E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001635723 -0.0001635723
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002377114
+ Total charge density g-space grids: 0.0002377114
+
+ 129 Pulay/Diag. 0.50E+00 0.2 1.40035515 -16.8288087098 1.31E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001624667 -0.0001624667
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002388171
+ Total charge density g-space grids: 0.0002388171
+
+ 130 Pulay/Diag. 0.50E+00 0.2 1.24273872 -18.0436110191 -1.21E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001629514 -0.0001629514
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002383324
+ Total charge density g-space grids: 0.0002383324
+
+ 131 Pulay/Diag. 0.50E+00 0.2 0.09513019 -16.7641939385 1.28E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001625047 -0.0001625047
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002387791
+ Total charge density g-space grids: 0.0002387791
+
+ 132 Pulay/Diag. 0.50E+00 0.2 0.13337228 -16.7947994665 -3.06E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001621873 -0.0001621873
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002390965
+ Total charge density g-space grids: 0.0002390965
+
+ 133 Pulay/Diag. 0.50E+00 0.2 0.04386927 -16.7764014643 1.84E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001621687 -0.0001621687
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002391151
+ Total charge density g-space grids: 0.0002391151
+
+ 134 Pulay/Diag. 0.50E+00 0.2 0.00149585 -16.7693496239 7.05E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001485763 -0.0001485763
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002527074
+ Total charge density g-space grids: 0.0002527074
+
+ 135 Pulay/Diag. 0.50E+00 0.2 1.27285569 -16.8321976677 -6.28E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001645029 -0.0001645029
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002367809
+ Total charge density g-space grids: 0.0002367809
+
+ 136 Pulay/Diag. 0.50E+00 0.2 1.13636584 -18.1781108606 -1.35E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001632738 -0.0001632738
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002380100
+ Total charge density g-space grids: 0.0002380100
+
+ 137 Pulay/Diag. 0.50E+00 0.2 1.25664536 -17.3579142459 8.20E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001620057 -0.0001620057
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002392781
+ Total charge density g-space grids: 0.0002392781
+
+ 138 Pulay/Diag. 0.50E+00 0.2 1.36295070 -18.0602993666 -7.02E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001621821 -0.0001621821
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002391017
+ Total charge density g-space grids: 0.0002391017
+
+ 139 Pulay/Diag. 0.50E+00 0.2 0.02085526 -16.7684903200 1.29E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622296 -0.0001622296
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002390542
+ Total charge density g-space grids: 0.0002390542
+
+ 140 Pulay/Diag. 0.50E+00 0.2 0.01758436 -16.7729159467 -4.43E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622456 -0.0001622456
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002390381
+ Total charge density g-space grids: 0.0002390381
+
+ 141 Pulay/Diag. 0.50E+00 0.2 0.00448569 -16.7699963613 2.92E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622438 -0.0001622438
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002390400
+ Total charge density g-space grids: 0.0002390400
+
+ 142 Pulay/Diag. 0.50E+00 0.2 0.00106156 -16.7700481779 -5.18E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001629648 -0.0001629648
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002383190
+ Total charge density g-space grids: 0.0002383190
+
+ 143 Pulay/Diag. 0.50E+00 0.2 1.31917234 -16.7748091826 -4.76E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001643824 -0.0001643824
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002369014
+ Total charge density g-space grids: 0.0002369014
+
+ 144 Pulay/Diag. 0.50E+00 0.2 0.05204418 -18.1227225644 -1.35E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001626983 -0.0001626983
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002385855
+ Total charge density g-space grids: 0.0002385855
+
+ 145 Pulay/Diag. 0.50E+00 0.2 0.01255396 -18.0632806238 5.94E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001626343 -0.0001626343
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002386494
+ Total charge density g-space grids: 0.0002386494
+
+ 146 Pulay/Diag. 0.50E+00 0.2 0.00165923 -18.0625136552 7.67E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001620632 -0.0001620632
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002392206
+ Total charge density g-space grids: 0.0002392206
+
+ 147 Pulay/Diag. 0.50E+00 0.2 1.32808756 -18.0625320388 -1.84E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001620217 -0.0001620217
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002392621
+ Total charge density g-space grids: 0.0002392621
+
+ 148 Pulay/Diag. 0.50E+00 0.2 0.00317476 -16.7674918581 1.30E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001631202 -0.0001631202
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002381636
+ Total charge density g-space grids: 0.0002381636
+
+ 149 Pulay/Diag. 0.50E+00 0.2 1.27744361 -16.7678693458 -3.77E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001623853 -0.0001623853
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002388985
+ Total charge density g-space grids: 0.0002388985
+
+ 150 Pulay/Diag. 0.50E+00 0.2 1.27812057 -17.9405583426 -1.17E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622704 -0.0001622704
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002390134
+ Total charge density g-space grids: 0.0002390134
+
+ 151 Pulay/Diag. 0.50E+00 0.2 0.00136758 -16.7717237671 1.17E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001627585 -0.0001627585
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002385253
+ Total charge density g-space grids: 0.0002385253
+
+ 152 Pulay/Diag. 0.50E+00 0.2 0.03010459 -16.7691032890 2.62E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001619630 -0.0001619630
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002393208
+ Total charge density g-space grids: 0.0002393208
+
+ 153 Pulay/Diag. 0.50E+00 0.2 0.02282937 -16.7580990995 1.10E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001623173 -0.0001623173
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002389665
+ Total charge density g-space grids: 0.0002389665
+
+ 154 Pulay/Diag. 0.50E+00 0.2 0.00668050 -16.7822857695 -2.42E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001618003 -0.0001618003
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002394835
+ Total charge density g-space grids: 0.0002394835
+
+ 155 Pulay/Diag. 0.50E+00 0.2 1.29249805 -16.7504555621 3.18E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001626440 -0.0001626440
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002386397
+ Total charge density g-space grids: 0.0002386397
+
+ 156 Pulay/Diag. 0.50E+00 0.2 0.04028719 -18.0690782961 -1.32E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622300 -0.0001622300
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002390538
+ Total charge density g-space grids: 0.0002390538
+
+ 157 Pulay/Diag. 0.50E+00 0.2 1.28062873 -18.0676286295 1.45E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001617377 -0.0001617377
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002395461
+ Total charge density g-space grids: 0.0002395461
+
+ 158 Pulay/Diag. 0.50E+00 0.2 0.03117328 -16.7754358724 1.29E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001635342 -0.0001635342
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002377496
+ Total charge density g-space grids: 0.0002377496
+
+ 159 Pulay/Diag. 0.50E+00 0.2 0.02275486 -16.7309653464 4.45E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001655190 -0.0001655190
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002357647
+ Total charge density g-space grids: 0.0002357647
+
+ 160 Pulay/Diag. 0.50E+00 0.2 0.10001991 -16.7022061011 2.88E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001632844 -0.0001632844
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002379994
+ Total charge density g-space grids: 0.0002379994
+
+ 161 Pulay/Diag. 0.50E+00 0.2 0.08344367 -16.8082216570 -1.06E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001655929 -0.0001655929
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002356908
+ Total charge density g-space grids: 0.0002356908
+
+ 162 Pulay/Diag. 0.50E+00 0.2 1.36463661 -16.6634901979 1.45E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001650107 -0.0001650107
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002362731
+ Total charge density g-space grids: 0.0002362731
+
+ 163 Pulay/Diag. 0.50E+00 0.2 1.32050027 -18.0809448801 -1.42E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001647627 -0.0001647627
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002365211
+ Total charge density g-space grids: 0.0002365211
+
+ 164 Pulay/Diag. 0.50E+00 0.2 0.02242680 -16.7681566618 1.31E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001641272 -0.0001641272
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002371566
+ Total charge density g-space grids: 0.0002371566
+
+ 165 Pulay/Diag. 0.50E+00 0.2 0.02564315 -16.7644873004 3.67E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001642989 -0.0001642989
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002369849
+ Total charge density g-space grids: 0.0002369849
+
+ 166 Pulay/Diag. 0.50E+00 0.2 0.00753326 -16.7483759457 1.61E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001640124 -0.0001640124
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002372714
+ Total charge density g-space grids: 0.0002372714
+
+ 167 Pulay/Diag. 0.50E+00 0.2 0.00863977 -16.7569448095 -8.57E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001598736 -0.0001598736
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002414102
+ Total charge density g-space grids: 0.0002414102
+
+ 168 Pulay/Diag. 0.50E+00 0.2 1.39494625 -16.7421539584 1.48E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001633803 -0.0001633803
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002379035
+ Total charge density g-space grids: 0.0002379035
+
+ 169 Pulay/Diag. 0.50E+00 0.2 1.38307104 -18.0845164517 -1.34E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001627928 -0.0001627928
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002384910
+ Total charge density g-space grids: 0.0002384910
+
+ 170 Pulay/Diag. 0.50E+00 0.2 0.10143896 -16.7421963276 1.34E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001632641 -0.0001632641
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002380197
+ Total charge density g-space grids: 0.0002380197
+
+ 171 Pulay/Diag. 0.50E+00 0.2 0.08056453 -16.7944663864 -5.23E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001630723 -0.0001630723
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002382114
+ Total charge density g-space grids: 0.0002382114
+
+ 172 Pulay/Diag. 0.50E+00 0.2 0.01515181 -16.7881457831 6.32E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001628649 -0.0001628649
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002384189
+ Total charge density g-space grids: 0.0002384189
+
+ 173 Pulay/Diag. 0.50E+00 0.2 0.05879160 -16.7662345192 2.19E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001593048 -0.0001593048
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002419790
+ Total charge density g-space grids: 0.0002419790
+
+ 174 Pulay/Diag. 0.50E+00 0.2 1.29930837 -16.7574729283 8.76E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001630026 -0.0001630026
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002382812
+ Total charge density g-space grids: 0.0002382812
+
+ 175 Pulay/Diag. 0.50E+00 0.2 1.29398994 -18.0857568774 -1.33E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001629641 -0.0001629641
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002383197
+ Total charge density g-space grids: 0.0002383197
+
+ 176 Pulay/Diag. 0.50E+00 0.2 0.02773850 -16.7873761762 1.30E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001629585 -0.0001629585
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002383253
+ Total charge density g-space grids: 0.0002383253
+
+ 177 Pulay/Diag. 0.50E+00 0.2 0.00616433 -16.7834815288 3.89E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001626673 -0.0001626673
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002386165
+ Total charge density g-space grids: 0.0002386165
+
+ 178 Pulay/Diag. 0.50E+00 0.2 1.26183778 -16.7805862776 2.90E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001627839 -0.0001627839
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002384999
+ Total charge density g-space grids: 0.0002384999
+
+ 179 Pulay/Diag. 0.50E+00 0.2 0.04941814 -18.0638360974 -1.28E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001624383 -0.0001624383
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002388454
+ Total charge density g-space grids: 0.0002388454
+
+ 180 Pulay/Diag. 0.50E+00 0.2 0.17933733 -18.0633546331 4.81E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001621624 -0.0001621624
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002391214
+ Total charge density g-space grids: 0.0002391214
+
+ 181 Pulay/Diag. 0.50E+00 0.2 0.15957788 -18.0336762418 2.97E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001622999 -0.0001622999
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002389839
+ Total charge density g-space grids: 0.0002389839
+
+ 182 Pulay/Diag. 0.50E+00 0.2 0.24012809 -17.9616617734 7.20E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001086151 -0.0001086151
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002926687
+ Total charge density g-space grids: 0.0002926687
+
+ 183 Pulay/Diag. 0.50E+00 0.2 1.38654496 -18.1402158587 -1.79E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001908720 -0.0001908720
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002104117
+ Total charge density g-space grids: 0.0002104117
+
+ 184 Pulay/Diag. 0.50E+00 0.2 1.19328844 -16.7564066399 1.38E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002025055 -0.0002025055
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0001987783
+ Total charge density g-space grids: 0.0001987783
+
+ 185 Pulay/Diag. 0.50E+00 0.2 1.25209257 -18.0049825434 -1.25E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001989560 -0.0001989560
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002023277
+ Total charge density g-space grids: 0.0002023277
+
+ 186 Pulay/Diag. 0.50E+00 0.2 0.26934127 -16.3749975917 1.63E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001746021 -0.0001746021
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002266817
+ Total charge density g-space grids: 0.0002266817
+
+ 187 Pulay/Diag. 0.50E+00 0.2 1.12965938 -16.9742840359 -5.99E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002232958 -0.0002232958
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0001779880
+ Total charge density g-space grids: 0.0001779880
+
+ 188 Pulay/Diag. 0.50E+00 0.2 0.85016871 -18.0109428917 -1.04E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001965170 -0.0001965170
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002047668
+ Total charge density g-space grids: 0.0002047668
+
+ 189 Pulay/Diag. 0.50E+00 0.2 1.13956255 -17.7902831246 2.21E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001914875 -0.0001914875
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002097962
+ Total charge density g-space grids: 0.0002097962
+
+ 190 Pulay/Diag. 0.50E+00 0.2 0.11316834 -16.5834644637 1.21E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001781820 -0.0001781820
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002231018
+ Total charge density g-space grids: 0.0002231018
+
+ 191 Pulay/Diag. 0.50E+00 0.2 0.12796860 -16.6810976817 -9.76E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001661725 -0.0001661725
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002351113
+ Total charge density g-space grids: 0.0002351113
+
+ 192 Pulay/Diag. 0.50E+00 0.2 0.27246774 -16.4810294065 2.00E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001709609 -0.0001709609
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002303229
+ Total charge density g-space grids: 0.0002303229
+
+ 193 Pulay/Diag. 0.50E+00 0.2 0.14780200 -16.9388593736 -4.58E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001791471 -0.0001791471
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002221367
+ Total charge density g-space grids: 0.0002221367
+
+ 194 Pulay/Diag. 0.50E+00 0.2 1.33649227 -16.7402603052 1.99E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001670100 -0.0001670100
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002342738
+ Total charge density g-space grids: 0.0002342738
+
+ 195 Pulay/Diag. 0.50E+00 0.2 1.27855289 -18.1250972947 -1.38E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001658674 -0.0001658674
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002354163
+ Total charge density g-space grids: 0.0002354163
+
+ 196 Pulay/Diag. 0.50E+00 0.2 0.10087737 -16.8537574414 1.27E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001659665 -0.0001659665
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002353173
+ Total charge density g-space grids: 0.0002353173
+
+ 197 Pulay/Diag. 0.50E+00 0.2 0.05172595 -16.7866599737 6.71E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001651915 -0.0001651915
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002360922
+ Total charge density g-space grids: 0.0002360922
+
+ 198 Pulay/Diag. 0.50E+00 0.2 0.04960671 -16.7284507003 5.82E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001640744 -0.0001640744
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002372094
+ Total charge density g-space grids: 0.0002372094
+
+ 199 Pulay/Diag. 0.50E+00 0.2 0.14043628 -16.8115743723 -8.31E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001572140 -0.0001572140
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002440698
+ Total charge density g-space grids: 0.0002440698
+
+ 200 Pulay/Diag. 0.50E+00 0.2 1.47305881 -16.8035782983 8.00E-03
+
+ *** SCF run NOT converged ***
+
+
+ Electronic density on regular grids: -8.0001572140 -0.0001572140
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0002440698
+ Total charge density g-space grids: 0.0002440698
+
+ Overlap energy of the core charge distribution: 0.00000000000000
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.13782262566326
+ Hartree energy: 18.68982347310651
+ Exchange-correlation energy: -3.79833385119213
+
+ Total energy: -16.80357829833719
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 5.415822 0.584178
+ 2 H 2 1.762544 -0.762544
+ 3 H 2 0.821634 0.178366
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 5.491 0.509
+ 2 H 2 1.000 1.654 -0.654
+ 3 H 2 1.000 0.855 0.145
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998848879 0.0001151121
+ Core density on regular grids: 8.0004012838 0.0004012838
+ Total charge density on r-space grids: 0.0005163959
+ Total charge density g-space grids: 0.0005163959
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -16.492137658718143
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0006517255 -0.0006517255
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0016752771
+ Total charge density g-space grids: -0.0016752771
+
+ 1 Pulay/Diag. 0.50E+00 0.1 6.50676243 -13.9065788329 -1.39E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0002258691 -0.0002258691
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0012494207
+ Total charge density g-space grids: -0.0012494207
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.73912632 -14.7435977321 -8.37E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998124685 0.0001875315
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0008360202
+ Total charge density g-space grids: -0.0008360202
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.46207646 -16.9455105982 -2.20E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998146770 0.0001853230
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0008382287
+ Total charge density g-space grids: -0.0008382287
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.12372371 -16.7521729447 1.93E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998175348 0.0001824652
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0008410865
+ Total charge density g-space grids: -0.0008410865
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.02451780 -17.2474046174 -4.95E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998164981 0.0001835019
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0008400498
+ Total charge density g-space grids: -0.0008400498
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00472147 -17.1195624302 1.28E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998156531 0.0001843469
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0008392048
+ Total charge density g-space grids: -0.0008392048
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00201954 -17.1107930167 8.77E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998150727 0.0001849273
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0008386243
+ Total charge density g-space grids: -0.0008386243
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00145407 -17.1096289115 1.16E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998147303 0.0001852697
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0008382819
+ Total charge density g-space grids: -0.0008382819
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00088426 -17.1075260545 2.10E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998145577 0.0001854423
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0008381094
+ Total charge density g-space grids: -0.0008381094
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00034683 -17.1083258088 -8.00E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998145329 0.0001854671
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0008380845
+ Total charge density g-space grids: -0.0008380845
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00017179 -17.1080981100 2.28E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998144914 0.0001855086
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0008380431
+ Total charge density g-space grids: -0.0008380431
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00005354 -17.1081619280 -6.38E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998144880 0.0001855120
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0008380397
+ Total charge density g-space grids: -0.0008380397
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.00001752 -17.1080386101 1.23E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998144856 0.0001855144
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0008380372
+ Total charge density g-space grids: -0.0008380372
+
+ 14 Pulay/Diag. 0.50E+00 0.2 0.00001104 -17.1080618089 -2.32E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998144833 0.0001855167
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0008380350
+ Total charge density g-space grids: -0.0008380350
+
+ 15 Pulay/Diag. 0.50E+00 0.2 0.00000272 -17.1080326268 2.92E-05
+
+ *** SCF run converged in 15 steps ***
+
+
+ Electronic density on regular grids: -7.9998144833 0.0001855167
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0008380350
+ Total charge density g-space grids: -0.0008380350
+
+ Overlap energy of the core charge distribution: 0.00001677187513
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 13.13269248212493
+ Hartree energy: 17.79344235339347
+ Exchange-correlation energy: -4.20129368831840
+
+ Total energy: -17.10803262683971
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.636527 -0.636527
+ 2 H 2 0.678443 0.321557
+ 3 H 2 0.685030 0.314970
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.535 -0.535
+ 2 H 2 1.000 0.694 0.306
+ 3 H 2 1.000 0.771 0.229
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998144834 0.0001855166
+ Core density on regular grids: 7.9989764483 -0.0010235517
+ Total charge density on r-space grids: -0.0008380350
+ Total charge density g-space grids: -0.0008380350
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.108035000367416
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0006090343 -0.0006090343
+ Core density on regular grids: 7.9981472834 -0.0018527166
+ Total charge density on r-space grids: -0.0024617509
+ Total charge density g-space grids: -0.0024617509
+
+ 1 Pulay/Diag. 0.50E+00 0.1 3.60198324 -16.4078292517 -1.64E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0001789790 -0.0001789790
+ Core density on regular grids: 7.9981472834 -0.0018527166
+ Total charge density on r-space grids: -0.0020316956
+ Total charge density g-space grids: -0.0020316956
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.48472542 -16.1338146071 2.74E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997623521 0.0002376479
+ Core density on regular grids: 7.9981472834 -0.0018527166
+ Total charge density on r-space grids: -0.0016150687
+ Total charge density g-space grids: -0.0016150687
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.20503569 -17.2148405711 -1.08E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997791730 0.0002208270
+ Core density on regular grids: 7.9981472834 -0.0018527166
+ Total charge density on r-space grids: -0.0016318896
+ Total charge density g-space grids: -0.0016318896
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.12063591 -16.6816108060 5.33E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997763907 0.0002236093
+ Core density on regular grids: 7.9981472834 -0.0018527166
+ Total charge density on r-space grids: -0.0016291074
+ Total charge density g-space grids: -0.0016291074
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00627354 -17.2008297842 -5.19E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997765917 0.0002234083
+ Core density on regular grids: 7.9981472834 -0.0018527166
+ Total charge density on r-space grids: -0.0016293084
+ Total charge density g-space grids: -0.0016293084
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00140658 -17.1776492787 2.32E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997757761 0.0002242239
+ Core density on regular grids: 7.9981472834 -0.0018527166
+ Total charge density on r-space grids: -0.0016284927
+ Total charge density g-space grids: -0.0016284927
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00052845 -17.1729537365 4.70E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997755303 0.0002244697
+ Core density on regular grids: 7.9981472834 -0.0018527166
+ Total charge density on r-space grids: -0.0016282470
+ Total charge density g-space grids: -0.0016282470
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00025570 -17.1720624669 8.91E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997754180 0.0002245820
+ Core density on regular grids: 7.9981472834 -0.0018527166
+ Total charge density on r-space grids: -0.0016281346
+ Total charge density g-space grids: -0.0016281346
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00017473 -17.1716908335 3.72E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997753706 0.0002246294
+ Core density on regular grids: 7.9981472834 -0.0018527166
+ Total charge density on r-space grids: -0.0016280873
+ Total charge density g-space grids: -0.0016280873
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00012116 -17.1716320314 5.88E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997753486 0.0002246514
+ Core density on regular grids: 7.9981472834 -0.0018527166
+ Total charge density on r-space grids: -0.0016280652
+ Total charge density g-space grids: -0.0016280652
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00006123 -17.1717882974 -1.56E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997753428 0.0002246572
+ Core density on regular grids: 7.9981472834 -0.0018527166
+ Total charge density on r-space grids: -0.0016280595
+ Total charge density g-space grids: -0.0016280595
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00004550 -17.1715956248 1.93E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997753337 0.0002246663
+ Core density on regular grids: 7.9981472834 -0.0018527166
+ Total charge density on r-space grids: -0.0016280504
+ Total charge density g-space grids: -0.0016280504
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.00000842 -17.1716956454 -1.00E-04
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -7.9997753337 0.0002246663
+ Core density on regular grids: 7.9981472834 -0.0018527166
+ Total charge density on r-space grids: -0.0016280504
+ Total charge density g-space grids: -0.0016280504
+
+ Overlap energy of the core charge distribution: 0.00000091511420
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.97841896959457
+ Hartree energy: 17.85063556919972
+ Exchange-correlation energy: -4.16786055335984
+
+ Total energy: -17.17169564536619
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.656084 -0.656084
+ 2 H 2 0.676028 0.323972
+ 3 H 2 0.667888 0.332112
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.549 -0.549
+ 2 H 2 1.000 0.709 0.291
+ 3 H 2 1.000 0.742 0.258
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997753338 0.0002246662
+ Core density on regular grids: 7.9981472834 -0.0018527166
+ Total charge density on r-space grids: -0.0016280505
+ Total charge density g-space grids: -0.0016280505
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.171650583271113
+
+
+ -------- Informations at step = 3 ------------
+ Optimization Method = LBFGS
+ Total Energy = -17.1716505833
+ Real energy change = -0.0016063946
+ Decrease in energy = YES
+ Used time = 39.672
+
+ Convergence check :
+ Max. step size = 0.0168187918
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0100455183
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.3258023738
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1398443302
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 4
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0012820685 -0.0012820685
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0035329551
+ Total charge density g-space grids: -0.0035329551
+
+ 1 Pulay/Diag. 0.50E+00 0.1 12.18781429 -14.9060297184 -1.49E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0005315465 -0.0005315465
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0027824331
+ Total charge density g-space grids: -0.0027824331
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.83230356 -14.4738576134 4.32E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997555021 0.0002444979
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0020063887
+ Total charge density g-space grids: -0.0020063887
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.75480645 -17.0272487318 -2.55E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997784224 0.0002215776
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0020293090
+ Total charge density g-space grids: -0.0020293090
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.23941557 -16.4694605012 5.58E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997794787 0.0002205213
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0020303653
+ Total charge density g-space grids: -0.0020303653
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.01854333 -17.2727123330 -8.03E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997803637 0.0002196363
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0020312503
+ Total charge density g-space grids: -0.0020312503
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00589052 -17.1842315087 8.85E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997789427 0.0002210573
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0020298293
+ Total charge density g-space grids: -0.0020298293
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00256747 -17.1780928639 6.14E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997784397 0.0002215603
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0020293263
+ Total charge density g-space grids: -0.0020293263
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00156304 -17.1759207522 2.17E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997782457 0.0002217543
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0020291323
+ Total charge density g-space grids: -0.0020291323
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00080069 -17.1752987356 6.22E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997781453 0.0002218547
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0020290319
+ Total charge density g-space grids: -0.0020290319
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00025023 -17.1759921438 -6.93E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997781256 0.0002218744
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0020290122
+ Total charge density g-space grids: -0.0020290122
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00018668 -17.1756816013 3.11E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997781044 0.0002218956
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0020289910
+ Total charge density g-space grids: -0.0020289910
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00009544 -17.1758975766 -2.16E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997780982 0.0002219018
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0020289847
+ Total charge density g-space grids: -0.0020289847
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.00001895 -17.1756398360 2.58E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997780964 0.0002219036
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0020289830
+ Total charge density g-space grids: -0.0020289830
+
+ 14 Pulay/Diag. 0.50E+00 0.2 0.00001371 -17.1757006566 -6.08E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997780946 0.0002219054
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0020289812
+ Total charge density g-space grids: -0.0020289812
+
+ 15 Pulay/Diag. 0.50E+00 0.2 0.00000246 -17.1756746567 2.60E-05
+
+ *** SCF run converged in 15 steps ***
+
+
+ Electronic density on regular grids: -7.9997780946 0.0002219054
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0020289812
+ Total charge density g-space grids: -0.0020289812
+
+ Overlap energy of the core charge distribution: 0.00000118015413
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.98624254177341
+ Hartree energy: 17.84042671825019
+ Exchange-correlation energy: -4.16945455093091
+
+ Total energy: -17.17567465666802
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.656562 -0.656562
+ 2 H 2 0.675145 0.324855
+ 3 H 2 0.668292 0.331708
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.548 -0.548
+ 2 H 2 1.000 0.707 0.293
+ 3 H 2 1.000 0.744 0.256
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997780947 0.0002219053
+ Core density on regular grids: 7.9977491134 -0.0022508866
+ Total charge density on r-space grids: -0.0020289813
+ Total charge density g-space grids: -0.0020289813
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.175678181745063
+
+
+ -------- Informations at step = 4 ------------
+ Optimization Method = LBFGS
+ Total Energy = -17.1756781817
+ Real energy change = -0.0040275985
+ Decrease in energy = YES
+ Used time = 2.749
+
+ Convergence check :
+ Max. step size = 0.0312450762
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0128919495
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.3171988641
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1271948100
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 5
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000723846 -0.0000723846
+ Core density on regular grids: 7.9977602755 -0.0022397245
+ Total charge density on r-space grids: -0.0023121091
+ Total charge density g-space grids: -0.0023121091
+
+ 1 Pulay/Diag. 0.50E+00 0.1 1.05468153 -17.1148392404 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9999251416 0.0000748584
+ Core density on regular grids: 7.9977602755 -0.0022397245
+ Total charge density on r-space grids: -0.0021648662
+ Total charge density g-space grids: -0.0021648662
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.10122668 -17.1954558815 -8.06E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997943031 0.0002056969
+ Core density on regular grids: 7.9977602755 -0.0022397245
+ Total charge density on r-space grids: -0.0020340276
+ Total charge density g-space grids: -0.0020340276
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.03892894 -17.1437360401 5.17E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997944313 0.0002055687
+ Core density on regular grids: 7.9977602755 -0.0022397245
+ Total charge density on r-space grids: -0.0020341558
+ Total charge density g-space grids: -0.0020341558
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.02643254 -17.0817954097 6.19E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997934876 0.0002065124
+ Core density on regular grids: 7.9977602755 -0.0022397245
+ Total charge density on r-space grids: -0.0020332121
+ Total charge density g-space grids: -0.0020332121
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00421619 -17.1886294002 -1.07E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997934527 0.0002065473
+ Core density on regular grids: 7.9977602755 -0.0022397245
+ Total charge density on r-space grids: -0.0020331773
+ Total charge density g-space grids: -0.0020331773
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00028574 -17.1720210846 1.66E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997933611 0.0002066389
+ Core density on regular grids: 7.9977602755 -0.0022397245
+ Total charge density on r-space grids: -0.0020330856
+ Total charge density g-space grids: -0.0020330856
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00013843 -17.1724112344 -3.90E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997933170 0.0002066830
+ Core density on regular grids: 7.9977602755 -0.0022397245
+ Total charge density on r-space grids: -0.0020330415
+ Total charge density g-space grids: -0.0020330415
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00006767 -17.1723976639 1.36E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997933084 0.0002066916
+ Core density on regular grids: 7.9977602755 -0.0022397245
+ Total charge density on r-space grids: -0.0020330329
+ Total charge density g-space grids: -0.0020330329
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00003833 -17.1723676248 3.00E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997932977 0.0002067023
+ Core density on regular grids: 7.9977602755 -0.0022397245
+ Total charge density on r-space grids: -0.0020330222
+ Total charge density g-space grids: -0.0020330222
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00002911 -17.1723529014 1.47E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997932955 0.0002067045
+ Core density on regular grids: 7.9977602755 -0.0022397245
+ Total charge density on r-space grids: -0.0020330200
+ Total charge density g-space grids: -0.0020330200
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00001822 -17.1723859658 -3.31E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997932948 0.0002067052
+ Core density on regular grids: 7.9977602755 -0.0022397245
+ Total charge density on r-space grids: -0.0020330193
+ Total charge density g-space grids: -0.0020330193
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00000811 -17.1723216471 6.43E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -7.9997932948 0.0002067052
+ Core density on regular grids: 7.9977602755 -0.0022397245
+ Total charge density on r-space grids: -0.0020330193
+ Total charge density g-space grids: -0.0020330193
+
+ Overlap energy of the core charge distribution: 0.00000152530843
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.98129630888143
+ Hartree energy: 17.84640178684164
+ Exchange-correlation energy: -4.16713072226444
+
+ Total energy: -17.17232164714778
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.656508 -0.656508
+ 2 H 2 0.675529 0.324471
+ 3 H 2 0.667963 0.332037
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.549 -0.549
+ 2 H 2 1.000 0.704 0.296
+ 3 H 2 1.000 0.747 0.253
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997932935 0.0002067065
+ Core density on regular grids: 7.9977602755 -0.0022397245
+ Total charge density on r-space grids: -0.0020330180
+ Total charge density g-space grids: -0.0020330180
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.172334001719136
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997294933 0.0002705067
+ Core density on regular grids: 7.9974226675 -0.0025773325
+ Total charge density on r-space grids: -0.0023068258
+ Total charge density g-space grids: -0.0023068258
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.16464858 -17.1758271965 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997571489 0.0002428511
+ Core density on regular grids: 7.9974226675 -0.0025773325
+ Total charge density on r-space grids: -0.0023344814
+ Total charge density g-space grids: -0.0023344814
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.02697975 -17.0861209751 8.97E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997826299 0.0002173701
+ Core density on regular grids: 7.9974226675 -0.0025773325
+ Total charge density on r-space grids: -0.0023599625
+ Total charge density g-space grids: -0.0023599625
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.02228755 -17.1774661441 -9.13E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997818326 0.0002181674
+ Core density on regular grids: 7.9974226675 -0.0025773325
+ Total charge density on r-space grids: -0.0023591651
+ Total charge density g-space grids: -0.0023591651
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00809702 -17.1464033694 3.11E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997820485 0.0002179515
+ Core density on regular grids: 7.9974226675 -0.0025773325
+ Total charge density on r-space grids: -0.0023593810
+ Total charge density g-space grids: -0.0023593810
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00059634 -17.1819856061 -3.56E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997820483 0.0002179517
+ Core density on regular grids: 7.9974226675 -0.0025773325
+ Total charge density on r-space grids: -0.0023593808
+ Total charge density g-space grids: -0.0023593808
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00010835 -17.1801108948 1.87E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997820532 0.0002179468
+ Core density on regular grids: 7.9974226675 -0.0025773325
+ Total charge density on r-space grids: -0.0023593857
+ Total charge density g-space grids: -0.0023593857
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00006430 -17.1797945085 3.16E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997820549 0.0002179451
+ Core density on regular grids: 7.9974226675 -0.0025773325
+ Total charge density on r-space grids: -0.0023593874
+ Total charge density g-space grids: -0.0023593874
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00002852 -17.1797169290 7.76E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997820514 0.0002179486
+ Core density on regular grids: 7.9974226675 -0.0025773325
+ Total charge density on r-space grids: -0.0023593839
+ Total charge density g-space grids: -0.0023593839
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002271 -17.1797013543 1.56E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997820504 0.0002179496
+ Core density on regular grids: 7.9974226675 -0.0025773325
+ Total charge density on r-space grids: -0.0023593829
+ Total charge density g-space grids: -0.0023593829
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000730 -17.1796983983 2.96E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997820504 0.0002179496
+ Core density on regular grids: 7.9974226675 -0.0025773325
+ Total charge density on r-space grids: -0.0023593829
+ Total charge density g-space grids: -0.0023593829
+
+ Overlap energy of the core charge distribution: 0.00000131361985
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.98425211015942
+ Hartree energy: 17.83746989341816
+ Exchange-correlation energy: -4.16853116961174
+
+ Total energy: -17.17969839832914
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.657269 -0.657269
+ 2 H 2 0.674554 0.325446
+ 3 H 2 0.668177 0.331823
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.549 -0.549
+ 2 H 2 1.000 0.706 0.294
+ 3 H 2 1.000 0.745 0.255
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997820505 0.0002179495
+ Core density on regular grids: 7.9974226675 -0.0025773325
+ Total charge density on r-space grids: -0.0023593830
+ Total charge density g-space grids: -0.0023593830
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.179710675890341
+
+
+ -------- Informations at step = 5 ------------
+ Optimization Method = LBFGS
+ Total Energy = -17.1797106759
+ Real energy change = -0.0040324941
+ Decrease in energy = YES
+ Used time = 4.205
+
+ Convergence check :
+ Max. step size = 0.0454845900
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0155114088
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.3086923594
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1073344710
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 6
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997714149 0.0002285851
+ Core density on regular grids: 7.9972009939 -0.0027990061
+ Total charge density on r-space grids: -0.0025704210
+ Total charge density g-space grids: -0.0025704210
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.18579603 -17.1858768473 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997745013 0.0002254987
+ Core density on regular grids: 7.9972009939 -0.0027990061
+ Total charge density on r-space grids: -0.0025735074
+ Total charge density g-space grids: -0.0025735074
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.01351727 -17.2390758585 -5.32E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997769177 0.0002230823
+ Core density on regular grids: 7.9972009939 -0.0027990061
+ Total charge density on r-space grids: -0.0025759238
+ Total charge density g-space grids: -0.0025759238
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00817223 -17.1854412415 5.36E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997761047 0.0002238953
+ Core density on regular grids: 7.9972009939 -0.0027990061
+ Total charge density on r-space grids: -0.0025751108
+ Total charge density g-space grids: -0.0025751108
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00359330 -17.2020310157 -1.66E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997760877 0.0002239123
+ Core density on regular grids: 7.9972009939 -0.0027990061
+ Total charge density on r-space grids: -0.0025750938
+ Total charge density g-space grids: -0.0025750938
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00024405 -17.1874385972 1.46E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997760815 0.0002239185
+ Core density on regular grids: 7.9972009939 -0.0027990061
+ Total charge density on r-space grids: -0.0025750876
+ Total charge density g-space grids: -0.0025750876
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00006069 -17.1880577340 -6.19E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997760818 0.0002239182
+ Core density on regular grids: 7.9972009939 -0.0027990061
+ Total charge density on r-space grids: -0.0025750879
+ Total charge density g-space grids: -0.0025750879
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00001729 -17.1881745002 -1.17E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997760806 0.0002239194
+ Core density on regular grids: 7.9972009939 -0.0027990061
+ Total charge density on r-space grids: -0.0025750867
+ Total charge density g-space grids: -0.0025750867
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00001108 -17.1881988276 -2.43E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997760820 0.0002239180
+ Core density on regular grids: 7.9972009939 -0.0027990061
+ Total charge density on r-space grids: -0.0025750881
+ Total charge density g-space grids: -0.0025750881
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00000818 -17.1882061184 -7.29E-06
+
+ *** SCF run converged in 9 steps ***
+
+
+ Electronic density on regular grids: -7.9997760820 0.0002239180
+ Core density on regular grids: 7.9972009939 -0.0027990061
+ Total charge density on r-space grids: -0.0025750881
+ Total charge density g-space grids: -0.0025750881
+
+ Overlap energy of the core charge distribution: 0.00000076086993
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.95313204358659
+ Hartree energy: 17.85237993242053
+ Exchange-correlation energy: -4.16082830935793
+
+ Total energy: -17.18820611839570
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.660152 -0.660152
+ 2 H 2 0.673883 0.326117
+ 3 H 2 0.665965 0.334035
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.552 -0.552
+ 2 H 2 1.000 0.707 0.293
+ 3 H 2 1.000 0.740 0.260
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997760820 0.0002239180
+ Core density on regular grids: 7.9972009939 -0.0027990061
+ Total charge density on r-space grids: -0.0025750881
+ Total charge density g-space grids: -0.0025750881
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.188202231873440
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997898531 0.0002101469
+ Core density on regular grids: 7.9975927280 -0.0024072720
+ Total charge density on r-space grids: -0.0021971251
+ Total charge density g-space grids: -0.0021971251
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.08784942 -17.1910660246 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997751686 0.0002248314
+ Core density on regular grids: 7.9975927280 -0.0024072720
+ Total charge density on r-space grids: -0.0021824406
+ Total charge density g-space grids: -0.0021824406
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.01201320 -17.2294632008 -3.84E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997622591 0.0002377409
+ Core density on regular grids: 7.9975927280 -0.0024072720
+ Total charge density on r-space grids: -0.0021695311
+ Total charge density g-space grids: -0.0021695311
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00630747 -17.1909374864 3.85E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997630849 0.0002369151
+ Core density on regular grids: 7.9975927280 -0.0024072720
+ Total charge density on r-space grids: -0.0021703569
+ Total charge density g-space grids: -0.0021703569
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00379765 -17.2075701279 -1.66E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997630528 0.0002369472
+ Core density on regular grids: 7.9975927280 -0.0024072720
+ Total charge density on r-space grids: -0.0021703248
+ Total charge density g-space grids: -0.0021703248
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00030822 -17.1914721526 1.61E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997630650 0.0002369350
+ Core density on regular grids: 7.9975927280 -0.0024072720
+ Total charge density on r-space grids: -0.0021703370
+ Total charge density g-space grids: -0.0021703370
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00008454 -17.1922112614 -7.39E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997630781 0.0002369219
+ Core density on regular grids: 7.9975927280 -0.0024072720
+ Total charge density on r-space grids: -0.0021703501
+ Total charge density g-space grids: -0.0021703501
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00002356 -17.1922955962 -8.43E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997630800 0.0002369200
+ Core density on regular grids: 7.9975927280 -0.0024072720
+ Total charge density on r-space grids: -0.0021703520
+ Total charge density g-space grids: -0.0021703520
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00001320 -17.1923052193 -9.62E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997630837 0.0002369163
+ Core density on regular grids: 7.9975927280 -0.0024072720
+ Total charge density on r-space grids: -0.0021703557
+ Total charge density g-space grids: -0.0021703557
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00000798 -17.1923082654 -3.05E-06
+
+ *** SCF run converged in 9 steps ***
+
+
+ Electronic density on regular grids: -7.9997630837 0.0002369163
+ Core density on regular grids: 7.9975927280 -0.0024072720
+ Total charge density on r-space grids: -0.0021703557
+ Total charge density g-space grids: -0.0021703557
+
+ Overlap energy of the core charge distribution: 0.00000008935334
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.84351532590870
+ Hartree energy: 17.92964644395140
+ Exchange-correlation energy: -4.13257957871465
+
+ Total energy: -17.19230826541605
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.663561 -0.663561
+ 2 H 2 0.671328 0.328672
+ 3 H 2 0.665112 0.334888
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.714 0.286
+ 3 H 2 1.000 0.724 0.276
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997630836 0.0002369164
+ Core density on regular grids: 7.9975927280 -0.0024072720
+ Total charge density on r-space grids: -0.0021703556
+ Total charge density g-space grids: -0.0021703556
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.192303180911278
+
+
+ -------- Informations at step = 6 ------------
+ Optimization Method = LBFGS
+ Total Energy = -17.1923031809
+ Real energy change = -0.0125925050
+ Decrease in energy = YES
+ Used time = 3.476
+
+ Convergence check :
+ Max. step size = 0.1527556877
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0564670141
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.1905818082
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1004977178
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 7
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9996928839 0.0003071161
+ Core density on regular grids: 7.9965997328 -0.0034002672
+ Total charge density on r-space grids: -0.0030931510
+ Total charge density g-space grids: -0.0030931510
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.20136309 -17.1964817712 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997304554 0.0002695446
+ Core density on regular grids: 7.9965997328 -0.0034002672
+ Total charge density on r-space grids: -0.0031307226
+ Total charge density g-space grids: -0.0031307226
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.06395152 -16.9946069090 2.02E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997640162 0.0002359838
+ Core density on regular grids: 7.9965997328 -0.0034002672
+ Total charge density on r-space grids: -0.0031642833
+ Total charge density g-space grids: -0.0031642833
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.02485621 -17.2423450946 -2.48E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997621473 0.0002378527
+ Core density on regular grids: 7.9965997328 -0.0034002672
+ Total charge density on r-space grids: -0.0031624145
+ Total charge density g-space grids: -0.0031624145
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00825204 -17.1808850354 6.15E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997623552 0.0002376448
+ Core density on regular grids: 7.9965997328 -0.0034002672
+ Total charge density on r-space grids: -0.0031626224
+ Total charge density g-space grids: -0.0031626224
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00093875 -17.2065440286 -2.57E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997623155 0.0002376845
+ Core density on regular grids: 7.9965997328 -0.0034002672
+ Total charge density on r-space grids: -0.0031625827
+ Total charge density g-space grids: -0.0031625827
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00034282 -17.2042915251 2.25E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997622865 0.0002377135
+ Core density on regular grids: 7.9965997328 -0.0034002672
+ Total charge density on r-space grids: -0.0031625536
+ Total charge density g-space grids: -0.0031625536
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00010874 -17.2036615483 6.30E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997622795 0.0002377205
+ Core density on regular grids: 7.9965997328 -0.0034002672
+ Total charge density on r-space grids: -0.0031625467
+ Total charge density g-space grids: -0.0031625467
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00004479 -17.2035819005 7.96E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997622651 0.0002377349
+ Core density on regular grids: 7.9965997328 -0.0034002672
+ Total charge density on r-space grids: -0.0031625322
+ Total charge density g-space grids: -0.0031625322
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00003469 -17.2035723514 9.55E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997622630 0.0002377370
+ Core density on regular grids: 7.9965997328 -0.0034002672
+ Total charge density on r-space grids: -0.0031625302
+ Total charge density g-space grids: -0.0031625302
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00001381 -17.2035550109 1.73E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997622615 0.0002377385
+ Core density on regular grids: 7.9965997328 -0.0034002672
+ Total charge density on r-space grids: -0.0031625287
+ Total charge density g-space grids: -0.0031625287
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000628 -17.2035896797 -3.47E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997622615 0.0002377385
+ Core density on regular grids: 7.9965997328 -0.0034002672
+ Total charge density on r-space grids: -0.0031625287
+ Total charge density g-space grids: -0.0031625287
+
+ Overlap energy of the core charge distribution: 0.00000028558318
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.89029079701968
+ Hartree energy: 17.88345609864876
+ Exchange-correlation energy: -4.14444631502935
+
+ Total energy: -17.20358967969255
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.665849 -0.665849
+ 2 H 2 0.672084 0.327916
+ 3 H 2 0.662067 0.337933
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.559 -0.559
+ 2 H 2 1.000 0.709 0.291
+ 3 H 2 1.000 0.732 0.268
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997622611 0.0002377389
+ Core density on regular grids: 7.9965997328 -0.0034002672
+ Total charge density on r-space grids: -0.0031625282
+ Total charge density g-space grids: -0.0031625282
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.203581690296495
+
+
+ -------- Informations at step = 7 ------------
+ Optimization Method = LBFGS
+ Total Energy = -17.2035816903
+ Real energy change = -0.0112785094
+ Decrease in energy = YES
+ Used time = 2.091
+
+ Convergence check :
+ Max. step size = 0.0615863679
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0277251941
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.1577154729
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0728833096
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 8
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998377400 0.0001622600
+ Core density on regular grids: 7.9963085071 -0.0036914929
+ Total charge density on r-space grids: -0.0035292329
+ Total charge density g-space grids: -0.0035292329
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.24750042 -17.2000145159 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997927031 0.0002072969
+ Core density on regular grids: 7.9963085071 -0.0036914929
+ Total charge density on r-space grids: -0.0034841960
+ Total charge density g-space grids: -0.0034841960
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.06790232 -17.4276525190 -2.28E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523327 0.0002476673
+ Core density on regular grids: 7.9963085071 -0.0036914929
+ Total charge density on r-space grids: -0.0034438256
+ Total charge density g-space grids: -0.0034438256
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.02638063 -17.1655380191 2.62E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997544622 0.0002455378
+ Core density on regular grids: 7.9963085071 -0.0036914929
+ Total charge density on r-space grids: -0.0034459552
+ Total charge density g-space grids: -0.0034459552
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00924294 -17.2348204001 -6.93E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997542473 0.0002457527
+ Core density on regular grids: 7.9963085071 -0.0036914929
+ Total charge density on r-space grids: -0.0034457402
+ Total charge density g-space grids: -0.0034457402
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00101881 -17.2058158229 2.90E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997542831 0.0002457169
+ Core density on regular grids: 7.9963085071 -0.0036914929
+ Total charge density on r-space grids: -0.0034457761
+ Total charge density g-space grids: -0.0034457761
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00029960 -17.2081441074 -2.33E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997543144 0.0002456856
+ Core density on regular grids: 7.9963085071 -0.0036914929
+ Total charge density on r-space grids: -0.0034458073
+ Total charge density g-space grids: -0.0034458073
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00008597 -17.2086445235 -5.00E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997543198 0.0002456802
+ Core density on regular grids: 7.9963085071 -0.0036914929
+ Total charge density on r-space grids: -0.0034458128
+ Total charge density g-space grids: -0.0034458128
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00003593 -17.2087203367 -7.58E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997543338 0.0002456662
+ Core density on regular grids: 7.9963085071 -0.0036914929
+ Total charge density on r-space grids: -0.0034458267
+ Total charge density g-space grids: -0.0034458267
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00003313 -17.2087082263 1.21E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997543366 0.0002456634
+ Core density on regular grids: 7.9963085071 -0.0036914929
+ Total charge density on r-space grids: -0.0034458296
+ Total charge density g-space grids: -0.0034458296
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00001414 -17.2087224658 -1.42E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997543380 0.0002456620
+ Core density on regular grids: 7.9963085071 -0.0036914929
+ Total charge density on r-space grids: -0.0034458309
+ Total charge density g-space grids: -0.0034458309
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000556 -17.2086831008 3.94E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997543380 0.0002456620
+ Core density on regular grids: 7.9963085071 -0.0036914929
+ Total charge density on r-space grids: -0.0034458309
+ Total charge density g-space grids: -0.0034458309
+
+ Overlap energy of the core charge distribution: 0.00000023111691
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.87155809009739
+ Hartree energy: 17.89197964669960
+ Exchange-correlation energy: -4.13933052275650
+
+ Total energy: -17.20868310075744
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.668227 -0.668227
+ 2 H 2 0.671267 0.328733
+ 3 H 2 0.660506 0.339494
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.561 -0.561
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.731 0.269
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997543384 0.0002456616
+ Core density on regular grids: 7.9963085071 -0.0036914929
+ Total charge density on r-space grids: -0.0034458314
+ Total charge density g-space grids: -0.0034458314
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.208686535526262
+
+
+ -------- Informations at step = 8 ------------
+ Optimization Method = LBFGS
+ Total Energy = -17.2086865355
+ Real energy change = -0.0051048452
+ Decrease in energy = YES
+ Used time = 2.066
+
+ Convergence check :
+ Max. step size = 0.0237275999
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0118331531
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0698501521
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0319839228
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 9
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997071157 0.0002928843
+ Core density on regular grids: 7.9962942532 -0.0037057468
+ Total charge density on r-space grids: -0.0034128625
+ Total charge density g-space grids: -0.0034128625
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.12440744 -17.2072083484 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997313251 0.0002686749
+ Core density on regular grids: 7.9962942532 -0.0037057468
+ Total charge density on r-space grids: -0.0034370719
+ Total charge density g-space grids: -0.0034370719
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.04240780 -17.0715611486 1.36E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997528550 0.0002471450
+ Core density on regular grids: 7.9962942532 -0.0037057468
+ Total charge density on r-space grids: -0.0034586018
+ Total charge density g-space grids: -0.0034586018
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.01529732 -17.2389821513 -1.67E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517198 0.0002482802
+ Core density on regular grids: 7.9962942532 -0.0037057468
+ Total charge density on r-space grids: -0.0034574665
+ Total charge density g-space grids: -0.0034574665
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00459379 -17.1982089429 4.08E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997518443 0.0002481557
+ Core density on regular grids: 7.9962942532 -0.0037057468
+ Total charge density on r-space grids: -0.0034575911
+ Total charge density g-space grids: -0.0034575911
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00056626 -17.2115849667 -1.34E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997518176 0.0002481824
+ Core density on regular grids: 7.9962942532 -0.0037057468
+ Total charge density on r-space grids: -0.0034575644
+ Total charge density g-space grids: -0.0034575644
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00021422 -17.2102226451 1.36E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517981 0.0002482019
+ Core density on regular grids: 7.9962942532 -0.0037057468
+ Total charge density on r-space grids: -0.0034575449
+ Total charge density g-space grids: -0.0034575449
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00006910 -17.2098120128 4.11E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517944 0.0002482056
+ Core density on regular grids: 7.9962942532 -0.0037057468
+ Total charge density on r-space grids: -0.0034575412
+ Total charge density g-space grids: -0.0034575412
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00002539 -17.2097559405 5.61E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517848 0.0002482152
+ Core density on regular grids: 7.9962942532 -0.0037057468
+ Total charge density on r-space grids: -0.0034575316
+ Total charge density g-space grids: -0.0034575316
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002384 -17.2097562572 -3.17E-07
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517832 0.0002482168
+ Core density on regular grids: 7.9962942532 -0.0037057468
+ Total charge density on r-space grids: -0.0034575300
+ Total charge density g-space grids: -0.0034575300
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000901 -17.2097410304 1.52E-05
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997517832 0.0002482168
+ Core density on regular grids: 7.9962942532 -0.0037057468
+ Total charge density on r-space grids: -0.0034575300
+ Total charge density g-space grids: -0.0034575300
+
+ Overlap energy of the core charge distribution: 0.00000018288120
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85857809410369
+ Hartree energy: 17.90047339802034
+ Exchange-correlation energy: -4.13590215947081
+
+ Total energy: -17.20974103038042
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669328 -0.669328
+ 2 H 2 0.670640 0.329360
+ 3 H 2 0.660032 0.339968
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517828 0.0002482172
+ Core density on regular grids: 7.9962942532 -0.0037057468
+ Total charge density on r-space grids: -0.0034575296
+ Total charge density g-space grids: -0.0034575296
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209758843235889
+
+
+ -------- Informations at step = 9 ------------
+ Optimization Method = LBFGS
+ Total Energy = -17.2097588432
+ Real energy change = -0.0010723077
+ Decrease in energy = YES
+ Used time = 1.867
+
+ Convergence check :
+ Max. step size = 0.0164429061
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0083186926
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0073280968
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0037230285
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 10
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997623390 0.0002376610
+ Core density on regular grids: 7.9962922515 -0.0037077485
+ Total charge density on r-space grids: -0.0034700876
+ Total charge density g-space grids: -0.0034700876
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.02660286 -17.2096446255 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997565316 0.0002434684
+ Core density on regular grids: 7.9962922515 -0.0037077485
+ Total charge density on r-space grids: -0.0034642801
+ Total charge density g-space grids: -0.0034642801
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00907113 -17.2390990842 -2.95E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997513645 0.0002486355
+ Core density on regular grids: 7.9962922515 -0.0037077485
+ Total charge density on r-space grids: -0.0034591130
+ Total charge density g-space grids: -0.0034591130
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00293076 -17.2031822274 3.59E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997516894 0.0002483106
+ Core density on regular grids: 7.9962922515 -0.0037077485
+ Total charge density on r-space grids: -0.0034594379
+ Total charge density g-space grids: -0.0034594379
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00083864 -17.2117845774 -8.60E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997516675 0.0002483325
+ Core density on regular grids: 7.9962922515 -0.0037077485
+ Total charge density on r-space grids: -0.0034594160
+ Total charge density g-space grids: -0.0034594160
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00010973 -17.2093973403 2.39E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997516727 0.0002483273
+ Core density on regular grids: 7.9962922515 -0.0037077485
+ Total charge density on r-space grids: -0.0034594212
+ Total charge density g-space grids: -0.0034594212
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00004135 -17.2096812792 -2.84E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997516775 0.0002483225
+ Core density on regular grids: 7.9962922515 -0.0037077485
+ Total charge density on r-space grids: -0.0034594261
+ Total charge density g-space grids: -0.0034594261
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00001225 -17.2097647007 -8.34E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997516781 0.0002483219
+ Core density on regular grids: 7.9962922515 -0.0037077485
+ Total charge density on r-space grids: -0.0034594266
+ Total charge density g-space grids: -0.0034594266
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00000374 -17.2097773388 -1.26E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -7.9997516781 0.0002483219
+ Core density on regular grids: 7.9962922515 -0.0037077485
+ Total charge density on r-space grids: -0.0034594266
+ Total charge density g-space grids: -0.0034594266
+
+ Overlap energy of the core charge distribution: 0.00000018419614
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85908244369590
+ Hartree energy: 17.90008396082502
+ Exchange-correlation energy: -4.13605338156788
+
+ Total energy: -17.20977733876566
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669257 -0.669257
+ 2 H 2 0.670656 0.329344
+ 3 H 2 0.660087 0.339913
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997516794 0.0002483206
+ Core density on regular grids: 7.9962922515 -0.0037077485
+ Total charge density on r-space grids: -0.0034594279
+ Total charge density g-space grids: -0.0034594279
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209773885375427
+
+
+ -------- Informations at step = 10 ------------
+ Optimization Method = LBFGS
+ Total Energy = -17.2097738854
+ Real energy change = -0.0000150421
+ Decrease in energy = YES
+ Used time = 1.506
+
+ Convergence check :
+ Max. step size = 0.0021778727
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0010105436
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0015343157
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0006440415
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. in RMS gradients = YES
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 11
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997529947 0.0002470053
+ Core density on regular grids: 7.9962908066 -0.0037091934
+ Total charge density on r-space grids: -0.0034621880
+ Total charge density g-space grids: -0.0034621880
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.01332347 -17.2097472761 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523748 0.0002476252
+ Core density on regular grids: 7.9962908066 -0.0037091934
+ Total charge density on r-space grids: -0.0034615681
+ Total charge density g-space grids: -0.0034615681
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00192713 -17.2165069517 -6.76E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517931 0.0002482069
+ Core density on regular grids: 7.9962908066 -0.0037091934
+ Total charge density on r-space grids: -0.0034609865
+ Total charge density g-space grids: -0.0034609865
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00105787 -17.2088789701 7.63E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517470 0.0002482530
+ Core density on regular grids: 7.9962908066 -0.0037091934
+ Total charge density on r-space grids: -0.0034609404
+ Total charge density g-space grids: -0.0034609404
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00037045 -17.2111641004 -2.29E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517429 0.0002482571
+ Core density on regular grids: 7.9962908066 -0.0037091934
+ Total charge density on r-space grids: -0.0034609363
+ Total charge density g-space grids: -0.0034609363
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00003357 -17.2097037236 1.46E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517441 0.0002482559
+ Core density on regular grids: 7.9962908066 -0.0037091934
+ Total charge density on r-space grids: -0.0034609375
+ Total charge density g-space grids: -0.0034609375
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00000915 -17.2097627520 -5.90E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9997517441 0.0002482559
+ Core density on regular grids: 7.9962908066 -0.0037091934
+ Total charge density on r-space grids: -0.0034609375
+ Total charge density g-space grids: -0.0034609375
+
+ Overlap energy of the core charge distribution: 0.00000018506685
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85923653215223
+ Hartree energy: 17.89997561545420
+ Exchange-correlation energy: -4.13608453878204
+
+ Total energy: -17.20976275202359
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669262 -0.669262
+ 2 H 2 0.670664 0.329336
+ 3 H 2 0.660074 0.339926
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517439 0.0002482561
+ Core density on regular grids: 7.9962908066 -0.0037091934
+ Total charge density on r-space grids: -0.0034609372
+ Total charge density g-space grids: -0.0034609372
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774314720537
+
+
+ -------- Informations at step = 11 ------------
+ Optimization Method = LBFGS
+ Total Energy = -17.2097743147
+ Real energy change = -0.0000004293
+ Decrease in energy = YES
+ Used time = 1.163
+
+ Convergence check :
+ Max. step size = 0.0003653442
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = YES
+ RMS step size = 0.0001610528
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = YES
+ Max. gradient = 0.0001962916
+ Conv. limit for gradients = 0.0010000000
+ Conv. in gradients = YES
+ RMS gradient = 0.0000903513
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. in RMS gradients = YES
+ ---------------------------------------------------
+
+ *******************************************************************************
+ *** GEOMETRY OPTIMIZATION COMPLETED ***
+ *******************************************************************************
+
+ Reevaluating energy at the minimum
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997505391 0.0002494609
+ Core density on regular grids: 7.9962908066 -0.0037091934
+ Total charge density on r-space grids: -0.0034597324
+ Total charge density g-space grids: -0.0034597324
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00867890 -17.2097660559 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997511600 0.0002488400
+ Core density on regular grids: 7.9962908066 -0.0037091934
+ Total charge density on r-space grids: -0.0034603534
+ Total charge density g-space grids: -0.0034603534
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00162872 -17.2041640647 5.60E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517291 0.0002482709
+ Core density on regular grids: 7.9962908066 -0.0037091934
+ Total charge density on r-space grids: -0.0034609225
+ Total charge density g-space grids: -0.0034609225
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00068415 -17.2108935361 -6.73E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517412 0.0002482588
+ Core density on regular grids: 7.9962908066 -0.0037091934
+ Total charge density on r-space grids: -0.0034609345
+ Total charge density g-space grids: -0.0034609345
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00018007 -17.2092481118 1.65E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517454 0.0002482546
+ Core density on regular grids: 7.9962908066 -0.0037091934
+ Total charge density on r-space grids: -0.0034609388
+ Total charge density g-space grids: -0.0034609388
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00002131 -17.2098319056 -5.84E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517445 0.0002482555
+ Core density on regular grids: 7.9962908066 -0.0037091934
+ Total charge density on r-space grids: -0.0034609378
+ Total charge density g-space grids: -0.0034609378
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00000710 -17.2097882159 4.37E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9997517445 0.0002482555
+ Core density on regular grids: 7.9962908066 -0.0037091934
+ Total charge density on r-space grids: -0.0034609378
+ Total charge density g-space grids: -0.0034609378
+
+ Overlap energy of the core charge distribution: 0.00000018506685
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85921758876083
+ Hartree energy: 17.89996553190577
+ Exchange-correlation energy: -4.13608097567675
+
+ Total energy: -17.20978821585813
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669266 -0.669266
+ 2 H 2 0.670662 0.329338
+ 3 H 2 0.660072 0.339928
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209788215858126
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 2044 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 3264 0 0.0
+ flops 5 x 4 x 5 52800 0 0.0
+ flops 13 x 4 x 5 68640 0 0.0
+ flops 5 x 4 x 13 68640 0 0.0
+ flops 13 x 4 x 13 89232 0 0.0
+ flops 13 x 5 x 4 231400 0 0.0
+ flops 5 x 13 x 4 231400 0 0.0
+ flops 5 x 5 x 4 267000 0 0.0
+ flops 13 x 13 x 4 601640 0 0.0
+ flops total 1610752 0 0.0
+ marketing flops 2162552
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 4517 cutoff [a.u.] 50.00
+ count for grid 2: 1192 cutoff [a.u.] 16.67
+ count for grid 3: 124 cutoff [a.u.] 5.56
+ count for grid 4: 0 cutoff [a.u.] 1.85
+ total gridlevel count : 5833
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 540 0.001 10. 9.57
+ MP_Allreduce 5463 0.008 13. 9.10
+ MP_Sync 4 0.000
+ MP_Alltoall 8183 0.006 902. 1243.22
+ MP_Wait 12264 0.003
+ MP_ISend 4088 0.005 1030. 839.20
+ MP_IRecv 4088 0.002 1030. 1873.38
+ MP_Memory 12000 0.005
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Kolafa, J.
+ JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
+ Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
+ http://dx.doi.org/10.1002/jcc.10385
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ BYRD, RH; LU, PH; NOCEDAL, J; ZHU, CY.
+ SIAM JOURNAL ON SCIENTIFIC COMPUTING, 16 (5), 1190-1208 (1995).
+ A LIMITED MEMORY ALGORITHM FOR BOUND CONSTRAINED OPTIMIZATION.
+ http://dx.doi.org/10.1137/0916069
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - 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 73.432 73.432
+ cp_geo_opt 1 2.0 0.012 0.012 73.218 73.218
+ geoopt_lbfgs 1 3.0 0.000 0.000 73.206 73.206
+ cp_eval_at 20 5.0 0.001 0.001 73.186 73.186
+ cp_opt_gopt_step 11 4.0 0.001 0.001 72.107 72.107
+ qs_forces 19 6.0 0.001 0.001 72.093 72.093
+ qs_energies_scf 20 6.9 0.001 0.001 71.669 71.669
+ scf_env_do_scf 20 7.9 0.001 0.001 68.809 68.809
+ scf_env_do_scf_inner_loop 407 9.0 0.035 0.035 68.807 68.807
+ fft_wrap_pw1pw2 4672 13.8 0.046 0.046 43.270 43.270
+ fft_wrap_pw1pw2_50 2113 14.2 2.194 2.194 39.984 39.984
+ rebuild_ks_matrix 426 10.8 0.001 0.001 33.678 33.678
+ qs_ks_build_kohn_sham_matrix 426 11.8 0.057 0.057 33.677 33.677
+ qs_ks_update_qs_env 407 10.0 0.005 0.005 32.193 32.193
+ fft3d_s 4673 15.8 26.982 26.982 27.001 27.001
+ qs_rho_update_rho 427 10.0 0.002 0.002 21.336 21.336
+ calculate_rho_elec 427 11.0 1.654 1.654 21.334 21.334
+ density_rs2pw 427 12.0 0.009 0.009 19.476 19.476
+ gspace_mixing 387 10.0 0.864 0.864 15.760 15.760
+ sum_up_and_integrate 426 12.8 0.288 0.288 12.814 12.814
+ integrate_v_rspace 426 13.8 1.204 1.204 12.525 12.525
+ potential_pw2rs 426 14.8 0.046 0.046 11.283 11.283
+ qs_vxc_create 426 12.8 0.006 0.006 8.358 8.358
+ xc_vxc_pw_create 426 13.8 0.933 0.933 8.352 8.352
+ pulay_mixing 387 11.0 7.951 7.951 7.963 7.963
+ xc_rho_set_and_dset_create 426 14.8 0.009 0.009 7.417 7.417
+ xc_functional_eval 426 15.8 7.102 7.102 7.102 7.102
+ pw_scatter_s 2518 16.1 7.077 7.077 7.077 7.077
+ pw_gather_s 2154 15.6 6.760 6.760 6.760 6.760
+ pw_poisson_solve 426 12.8 2.400 2.400 3.538 3.538
+ fft_wrap_pw1pw2_20 853 15.4 0.156 0.156 2.931 2.931
+ pw_copy 3408 15.0 2.457 2.457 2.457 2.457
+ init_scf_run 20 7.9 0.001 0.001 2.208 2.208
+ scf_env_initial_rho_setup 20 8.9 0.000 0.000 2.204 2.204
+ qs_ks_update_qs_env_forces 19 7.0 0.000 0.000 1.499 1.499
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-05-31 13:24:40.471
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 8931
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/geo_opt/lbfgs
diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py
index e95439a8e13a798227d0acecc8bc3d8121eb9bc2..eac9b2f0da1e9ad8a75d99b433f460e5fd142be7 100644
--- a/test/unittests/cp2k_2.6.2/run_tests.py
+++ b/test/unittests/cp2k_2.6.2/run_tests.py
@@ -580,6 +580,17 @@ class TestGeoOptTrajFormats(unittest.TestCase):
self.assertEqual(frames, 7)
+#===============================================================================
+class TestGeoOptOptimizers(unittest.TestCase):
+
+ def test_bfgs(self):
+ result = get_result("geo_opt/bfgs", "geometry_optimization_method")
+ self.assertEqual(result, "bfgs")
+
+ def test_lbfgs(self):
+ result = get_result("geo_opt/lbfgs", "geometry_optimization_method")
+ self.assertEqual(result, "bfgs")
+
#===============================================================================
if __name__ == '__main__':
logger = logging.getLogger("cp2kparser")
@@ -596,6 +607,7 @@ if __name__ == '__main__':
# suites.append(unittest.TestLoader().loadTestsFromTestCase(TestForceFiles))
# suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPreprocessor))
# suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajFormats))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajFormats))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptOptimizers))
alltests = unittest.TestSuite(suites)
unittest.TextTestRunner(verbosity=0).run(alltests)