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Commit 4338d86c authored by Adriel Domínguez's avatar Adriel Domínguez
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parse atomic positions, total energies, orbital occupancies, atomic charges,... 

parse atomic positions, total energies, orbital occupancies, atomic charges, forces and eigenvalues in file detailed.out for molecules/clusters
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parser/parser-dftb+/parser_dftb+.py
+ 94
− 19
View file @ 4338d86c
import setup_paths
from nomadcore.simple_parser import SimpleMatcher, mainFunction
from nomadcore.simple_parser import SimpleMatcher as SM, mainFunction
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
import os, sys, json
# description of the input
mainFileDescription = SimpleMatcher(name = 'root',
mainFileDescription = SM(
name = 'root',
weak = True,
forwardMatch = True,
startReStr = "",
subMatchers = [
SimpleMatcher(name = 'newRun',
startReStr = r"\s*# SampleParser #\s*",
repeats = True,
SM(name = 'newRun',
startReStr = r"\s*Fermi distribution function",
#repeats = True,
required = True,
forwardMatch = True,
sections = ['section_run'],
subMatchers = [
SimpleMatcher(name = 'header',
startReStr = r"\s*# SampleParser #\s*")
SM(name = 'header',
startReStr = r"\s*Fermi distribution function",
#forwardMatch = True,
#subMatchers=[ ]
),
SM(name = 'coordinates',
startReStr = r"\s*Coordinates of moved atoms\s*\(?(au)?\)?:",
#forwardMatch = True,
sections = ['section_system','section_molecule_type'],
subMatchers = [
SM(r"\s*Coordinates of moved atoms\s*\(?(au)?\)?:"),
SM(r"\s*(?P<atom>\d+)\s*(?P<x_dftbp_atom_positions_X>[+-]?\d+\.\d+)\s*(?P<x_dftbp_atom_positions_Y>[+-]?\d+\.\d+)\s*(?P<x_dftbp_atom_positions_Z>[+-]?\d+\.\d+)\s*", repeats = True),
],
),
SM(name = 'charges',
startReStr = r"\s*Net atomic charges .e.",
#endReStr = r"\s*",
#forwardMatch = True,
sections = ['section_molecule_type'],
subMatchers = [
SM(r"\s*Atom\s*Net charge"),
SM(r"\s*(?P<atom>\d+)\s*(?P<atom_in_molecule_charge>[+-]?\d+\.\d+)\s*", repeats = True),
#SM(r"\s*")
],
),
SM(name = 'eigenvalues_H',
startReStr = r"\s*Eigenvalues /H",
#forwardMatch = True,
sections = ['section_eigenvalues'],
subMatchers = [
SM(r"\s*Eigenvalues /H"),
SM(r"\s*(?P<eigenvalues_values__hartree>[+-]?\d+\.\d+)\s*", repeats = True),
],
),
SM(name = 'eigenvalues_eV',
startReStr = r"\s*Eigenvalues /eV",
#forwardMatch = True,
sections = ['section_eigenvalues'],
subMatchers = [
SM(r"\s*Eigenvalues /eV"),
SM(r"\s*(?P<eigenvalues_values>[+-]?\d+\.\d+)\s*", repeats = True),
],
),
SM(name = 'Occupations',
startReStr = r"\s*Fillings",
#forwardMatch = True,
sections = ['section_eigenvalues'],
subMatchers = [
SM(r"\s*Fillings"),
SM(r"\s*(?P<eigenvalues_occupation>\d+\.\d+)\s*", repeats = True),
],
),
SM(name = 'energies',
startReStr = r"\s*Fermi energy:.*",
sections = ['section_single_configuration_calculation'],
subMatchers = [
SM(r"\s*Fermi energy:.*"),
#SM(r"\s*Band energy:.*"),
SM(r"\s*Total energy:\s*(?P<energy_total__hartree>[+-]?\d+\.\d+)\s*H.*"),
SM(r"\s*Total Mermin free energy:\s*(?P<energy_free__hartree>[+-]?\d+\.\d+)\s*H.*"),
],
#forwardMatch = True,
#required = True,
),
SM(name = 'forces',
startReStr = r"\s*Total Forces",
sections = ['section_single_configuration_calculation'],
subMatchers = [
SM(r"\s*Total Forces*"),
SM(r"\s*(?P<x_dftbp_atom_forces_X>[+-]?\d+\.\d+E?[+-]?\d+)\s*(?P<x_dftbp_atom_forces_Y>[+-]?\d+\.\d+E?[+-]?\d+)\s*(?P<x_dftbp_atom_forces_Z>[+-]?\d+\.\d+E?[+-]?\d+)\s*", repeats = True),
SM(r"\s*Maximal force component:\s*(?P<x_dftbp_force_max>[+-]?\d+\.\d+E?[+-]?\d+)\s*"),
SM(r"\s*Max force for moved atoms::\s*(?P<x_dftbp_force_max>[+-]?\d+\.\d+E?[+-]?\d+)\s*(au)?"),
],
),
])
])
# loading metadata from nomad-meta-info/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
# loading metadata from nomad-meta-info/meta_info/nomad_meta_info/dftb-plus.nomadmetainfo.json
parserInfo = {
"name": "sample_parser",
"name": "parser_dftb+",
"version": "1.0"
}
metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)),"../../../../nomad-meta-info/meta_info/nomad_meta_info/sample_parser.nomadmetainfo.json"))
metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)),"../../../../nomad-meta-info/meta_info/nomad_meta_info/dftb-plus.nomadmetainfo.json"))
metaInfoEnv, warnings = loadJsonFile(filePath = metaInfoPath, dependencyLoader = None, extraArgsHandling = InfoKindEl.ADD_EXTRA_ARGS, uri = None)
if __name__ == "__main__":
......
test/examples/detailed.out 0 → 100644
+ 2475
− 0
View file @ 4338d86c
Fermi distribution function
Geometry optimization step: 2000
********************************************************************************
iSCC Total electronic Diff electronic SCC error
9 -0.23319796E+03 -0.11652901E-11 0.30307879E-06
********************************************************************************
Coordinates of moved atoms (au):
1 -24.86275759 -24.09050847 -169.50064640
2 -24.39769340 -16.08172273 -174.20288148
3 -21.33866708 -27.73319915 -172.17383767
4 -22.49577033 -26.08194125 -158.96431501
5 -21.36215999 -22.63422090 -172.04373840
6 -25.07597452 -27.52891626 -166.80079709
7 -23.72514456 -25.61236385 -162.17494555
8 -20.90686659 -29.91464735 -167.59751076
9 -22.11036311 -22.77459248 -175.52595442
10 -26.21830776 -27.98023873 -162.27284128
11 -24.72722597 -22.39585368 -162.11405832
12 -24.22931779 -25.90664761 -166.56790424
13 -20.50558631 -15.43901570 -171.70572307
14 -25.24967378 -20.56218480 -168.24183300
15 -24.65991949 -19.21387890 -163.45916588
16 -20.24706978 -22.72380982 -168.35746921
17 -19.65338344 -18.44608697 -177.23689075
18 -28.02900076 -18.47807121 -163.57809418
19 -23.92255794 -16.31844674 -161.65760326
20 -24.71776175 -23.07020300 -171.05903036
21 -24.38860692 -19.31280427 -167.18653720
22 -20.85607654 -10.39553604 -171.89626558
23 -25.14294108 -13.34993964 -167.36283923
24 -24.37272929 -13.06712914 -162.52396478
25 -20.79984394 -15.45892944 -168.17050023
26 -27.86727152 -13.20733570 -163.00821039
27 -24.20803418 -10.95178106 -159.83034544
28 -23.14306973 -14.79129157 -173.86795882
29 -24.30687566 -12.08111898 -166.33094468
30 -20.56546488 -8.23395090 -167.11325354
31 -16.62093892 -26.51370255 -171.16965549
32 -17.12755983 -27.55204901 -160.04179590
33 -14.04726324 -22.51649092 -172.06847835
34 -20.43655392 -26.43657462 -167.30457513
35 -16.77235269 -25.56112918 -162.82032378
36 -12.17957383 -29.42400494 -168.30085618
37 -14.00702534 -20.45174034 -176.80860809
38 -20.45526324 -26.37900317 -171.29972377
39 -20.40238252 -25.83701852 -163.62093330
40 -16.71256215 -22.30276475 -161.81501456
41 -16.85197351 -26.67346022 -166.51757301
42 -13.19811834 -15.29438828 -172.20384991
43 -20.53107290 -19.23784755 -167.50346359
44 -16.80209718 -19.11474277 -163.24840489
45 -13.69328389 -22.68997078 -168.49641223
46 -13.01493556 -15.41903296 -175.76356890
47 -21.07816615 -18.97168769 -171.55929615
48 -20.60514456 -19.37805640 -163.96716128
49 -17.09441728 -16.22229226 -161.42520215
50 -17.46795264 -22.35323451 -173.36730754
51 -16.88247044 -18.81143527 -166.95709281
52 -16.31244700 -11.75990495 -171.03939785
53 -20.48048317 -11.69338789 -166.87809153
54 -17.10537575 -12.93153700 -162.49092772
55 -12.71997606 -15.52823124 -168.25485829
56 -19.96393110 -11.67284763 -170.92220421
57 -20.64521616 -12.34265826 -163.24794266
58 -16.62418545 -10.88829393 -159.80433715
59 -17.26035206 -15.75021261 -173.20760979
60 -16.95695657 -12.11321827 -166.30037269
61 -12.54020137 -8.66251647 -167.22101061
62 -10.93829554 -26.02366485 -159.31521567
63 -10.57309005 -25.25775362 -173.33442510
64 -13.28388953 -26.25209928 -167.43599777
65 -9.80788168 -25.25254212 -162.46662816
66 -14.77499812 -26.31137964 -171.28192116
67 -13.22205942 -26.09343160 -163.68182690
68 -8.88661865 -21.94362858 -162.08682065
69 -9.58955722 -25.16198181 -166.59031629
70 -9.10568469 -14.01318390 -170.58177545
71 -13.23628682 -18.98822405 -167.65854025
72 -9.33028476 -18.87643228 -163.47355286
73 -13.47456681 -18.97978989 -171.58683539
74 -13.14477948 -18.94688025 -163.97354317
75 -9.81244320 -16.22121085 -161.18069332
76 -11.16966727 -23.56194692 -173.68198519
77 -9.57629935 -19.94905842 -167.21365666
78 -13.29603603 -12.03648369 -166.99916773
79 -10.14631118 -12.90945852 -161.79410984
80 -14.46859418 -11.96266771 -170.92846595
81 -13.48754249 -12.69988608 -163.35802625
82 -11.38841802 -11.29383114 -158.94209132
83 -9.79793702 -14.48188720 -172.21525527
84 -9.50393226 -12.54469894 -165.86205212
85 -8.36010895 -26.45305077 -167.05375151
86 -7.11352724 -27.39721440 -162.64864610
87 -9.36004171 -21.80605774 -167.26089239
88 -6.18312685 -17.55865467 -164.33148408
89 -8.96433989 -14.24987425 -166.33995585
90 -6.91969769 -11.61030864 -161.67594370
91 -6.07663023 -11.02949303 -163.19196584
92 -5.52599181 -16.23588903 -163.24324908
93 -6.51308851 -28.16925411 -161.10101364
94 -27.64289602 -27.91604286 -163.41653385
95 -28.73139431 -11.91852362 -163.98174249
96 -28.50956322 -16.70837750 -163.26705031
97 -22.56886141 -10.54498822 -159.12312473
98 -14.86916415 -10.78892902 -159.18661408
99 -10.18059422 -10.70817137 -157.69589426
100 -12.64255259 -26.61456791 -158.98273934
101 -18.83980785 -27.65206732 -159.35173416
102 -21.67864592 -24.68060019 -158.11359693
103 -12.67446571 -30.21855945 -169.87240480
104 -19.74513224 -31.04963924 -166.74857165
105 -10.95734440 -8.00301875 -166.58408703
106 -19.08077403 -7.23504060 -167.49460675
107 -20.83257829 -17.08696216 -176.85954231
108 -23.84037599 -23.11517337 -176.02846235
109 -11.36856455 -15.02738156 -176.47202017
110 -13.75878894 -18.63859629 -176.42734288
111 -17.54982785 -21.36679127 -174.91851833
112 -17.29049855 -16.90647654 -174.65174793
113 -20.53687498 -20.03293268 -176.81604362
114 -12.36198301 -21.11095060 -177.28245775
Net atomic charges (e)
Atom Net charge
1 0.32269372
2 0.30487360
3 0.30363009
4 -0.51284798
5 0.81829374
6 0.29894499
7 0.67363233
8 -0.58835605
9 -0.58605806
10 -0.49401666
11 -0.34251309
12 -0.55843639
13 0.77407500
14 0.33127695
15 0.80622653
16 -0.43708270
17 -0.65039132
18 -0.53032115
19 -0.36067180
20 -0.59333387
21 -0.46353865
22 0.30796350
23 0.30247796
24 0.70425520
25 -0.43706279
26 -0.55081704
27 -0.48109516
28 -0.55043037
29 -0.46352094
30 -0.53726340
31 0.32682939
32 -0.53137883
33 0.84326315
34 0.89701217
35 0.78794199
36 -0.53505306
37 -0.58796358
38 -0.49040702
39 -0.35363314
40 -0.41873220
41 -0.41935526
42 0.84598867
43 0.95301474
44 0.91381166
45 -0.40950107
46 -0.57836817
47 -0.44065071
48 -0.44688589
49 -0.40307221
50 -0.45150205
51 -0.44421882
52 0.32712093
53 0.87432903
54 0.81242890
55 -0.44641734
56 -0.51098163
57 -0.38015198
58 -0.51453342
59 -0.44588236
60 -0.41116127
61 -0.53304551
62 -0.49550264
63 0.30636872
64 0.86692218
65 0.70945307
66 -0.55239475
67 -0.36637603
68 -0.35494866
69 -0.51783802
70 0.30588523
71 0.95454826
72 0.80569273
73 -0.42961712
74 -0.43217383
75 -0.37934975
76 -0.53394517
77 -0.48809040
78 0.87955983
79 0.66643463
80 -0.47873728
81 -0.35605410
82 -0.53462875
83 -0.54206677
84 -0.54226324
85 0.31390670
86 -0.51109996
87 0.33510867
88 -0.55830337
89 0.31350442
90 -0.52582215
91 0.29919269
92 0.30705708
93 0.30563168
94 0.29576558
95 0.29677739
96 0.33118750
97 0.31166145
98 0.33714789
99 0.30436267
100 0.32094107
101 0.32547392
102 0.30314716
103 0.30225434
104 0.30350712
105 0.30669395
106 0.30433078
107 0.30676720
108 0.30123883
109 0.30502542
110 0.33362309
111 0.33001656
112 0.33230529
113 0.32830337
114 0.30998425
COMPONENT = q
Eigenvalues /H
-0.84748543
-0.84383456
-0.83683669
-0.83509265
-0.83271347
-0.83236945
-0.82951512
-0.82757781
-0.82625321
-0.82285295
-0.82282154
-0.81950739
-0.81909476
-0.81687075
-0.81648095
-0.81498611
-0.81374441
-0.81103852
-0.81088236
-0.80948852
-0.80926144
-0.80881012
-0.80872313
-0.80811621
-0.80637177
-0.80633553
-0.80573668
-0.80511374
-0.80436004
-0.80381547
-0.80301902
-0.80083036
-0.80042820
-0.79973526
-0.79935013
-0.79866219
-0.79743305
-0.79623039
-0.79576124
-0.79493186
-0.79377212
-0.79330692
-0.79202391
-0.79072221
-0.78957599
-0.78907734
-0.78876406
-0.78733691
-0.78499101
-0.78391886
-0.78268722
-0.78235202
-0.78111631
-0.77912559
-0.77668146
-0.77464071
-0.77364861
-0.40882630
-0.40737261
-0.38833765
-0.38515143
-0.38418453
-0.38206019
-0.37714640
-0.37483557
-0.37437017
-0.37364203
-0.37152189
-0.37138873
-0.36931150
-0.36679992
-0.36548303
-0.36432410
-0.36306347
-0.36249583
-0.36240489
-0.36141954
-0.36064750
-0.35963727
-0.35924754
-0.35661112
-0.35581651
-0.35543706
-0.35510563
-0.35394920
-0.35342078
-0.35287185
-0.35244433
-0.35045461
-0.34582099
-0.34431237
-0.34264204
-0.34127188
-0.33450225
-0.33118150
-0.32973111
-0.32899646
-0.32548180
-0.32397312
-0.32280016
-0.32112829
-0.32039727
-0.31947921
-0.31813089
-0.31642441
-0.31489034
-0.31353368
-0.31296252
-0.31256486
-0.31094142
-0.31029152
-0.30981434
-0.30839063
-0.30762299
-0.30701512
-0.30547824
-0.30494876
-0.30281034
-0.30204380
-0.30135143
-0.30066097
-0.29919657
-0.29836502
-0.29781376
-0.29657677
-0.29612085
-0.29499854
-0.29340258
-0.29316151
-0.29162610
-0.28991670
-0.28907882
-0.28828853
-0.28687487
-0.28629228
-0.28621765
-0.28534959
-0.28427780
-0.28413002
-0.28251851
-0.28130558
-0.28086840
-0.27940192
-0.27899957
-0.27852194
-0.27839203
-0.27724240
-0.27712337
-0.27557960
-0.27437673
-0.27339846
-0.27311141
-0.27187888
-0.27106700
-0.26993583
-0.26864350
-0.26807712
-0.26769573
-0.26711709
-0.26691119
-0.26629872
-0.26514953
-0.26483055
-0.26420214
-0.26364984
-0.26212191
-0.26112425
-0.26052449
-0.26018159
-0.25899373
-0.25780694
-0.25697592
-0.25626762
-0.25614563
-0.25448326
-0.25406642
-0.25297098
-0.25217209
-0.25177040
-0.25159250
-0.25045882
-0.24971720
-0.24836418
-0.24797443
-0.24791650
-0.24729999
-0.24671966
-0.24554406
-0.24458393
-0.24382447
-0.24320384
-0.24135147
-0.24111443
-0.23981301
-0.23957055
-0.23873712
-0.23738040
-0.23664277
-0.23556402
-0.23435087
-0.23398635
-0.23360904
-0.23291337
-0.23266525
-0.23159855
-0.23116160
-0.23068747
-0.23025120
-0.22953205
-0.22914245
-0.22782864
-0.22684089
-0.22614036
-0.22578240
-0.22551211
-0.22395520
-0.22296418
-0.22226754
-0.22150715
-0.22126497
-0.22014433
-0.21952371
-0.21780692
-0.21721506
-0.21404893
-0.21364112
-0.21051450
-0.21005232
-0.08090906
-0.07647665
-0.07633036
-0.07393419
-0.07336770
-0.07093690
-0.07062989
-0.06915562
-0.06794776
-0.06752349
-0.06697398
-0.06583411
-0.06418452
-0.06313884
-0.06259219
-0.06173032
-0.06076105
-0.06021980
-0.05919447
-0.05886320
-0.05872556
-0.05696162
-0.05618523
-0.05566895
-0.05437806
-0.05343654
-0.05252150
-0.05234730
-0.05107590
-0.05049569
-0.04850067
-0.04774745
-0.04701206
-0.04499858
-0.04462821
-0.04393609
-0.04247630
-0.04186202
-0.03900148
-0.03869987
-0.03654451
-0.03563259
-0.03455259
-0.03209213
-0.03140696
-0.02822338
-0.02756401
-0.02378780
-0.02192220
-0.02163954
-0.02028563
-0.01667524
-0.01601979
-0.01458159
-0.01224027
-0.01079417
-0.00786417
-0.00632640
-0.00080368
0.00017680
0.00578511
0.00989463
0.01273779
0.01581990
0.02080009
0.02369898
0.02724641
0.03272943
0.03978549
0.04207479
0.04801645
0.04980925
0.05171625
0.06223419
0.06434010
0.06920806
0.07208019
0.07437879
0.07808135
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0.39963716
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0.40753909
0.40997390
0.41329582
0.41682878
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0.42392688
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0.42910003
0.43540957
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0.45593902
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0.46020350
0.46055792
0.46164770
0.46356830
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0.46612545
0.46799243
0.46847198
0.46897793
0.47134266
0.47314478
0.47410126
0.47547804
0.47762109
0.47864774
0.48142883
0.48315443
0.48419876
0.48582851
0.48856019
0.48945284
0.49276720
0.49487675
0.49671289
0.50025272
0.50122033
0.50406659
0.50794753
0.50997637
0.51261936
0.51787069
0.52073522
0.52443103
0.53003761
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Eigenvalues /eV
-23.06125193
-22.96190672
-22.77148498
-22.72402714
-22.65928650
-22.64992516
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-22.51953794
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-21.79170281
-21.78075954
-21.76190364
-21.75142362
-21.73270404
-21.69925721
-21.66653137
-21.65376517
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-21.47188683
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-21.33151752
-21.29800287
-21.28888152
-21.25525634
-21.20108609
-21.13457792
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-11.12472975
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-10.18713058
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0.89061298
1.08261834
1.14491328
1.30659395
1.35537866
1.40727067
1.69347842
1.75078313
1.88324706
1.96140174
2.02394992
2.12470164
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2.18547710
2.27868200
2.34291924
2.44161270
2.45380825
2.47926770
2.52339089
2.59869925
2.60490098
2.67843337
2.82034817
2.87021896
2.94397202
3.00794850
3.14133719
9.43230841
9.60296322
9.77036385
10.06803886
10.21081603
10.33706214
10.36911428
10.56067513
10.67916768
10.75676043
10.87468043
10.90784245
10.98739371
11.08970296
11.15595746
11.24635158
11.34248810
11.37591310
11.53563725
11.57969048
11.67640580
11.84809711
11.88628779
11.94485011
11.95878345
12.12380049
12.16783533
12.18380497
12.26109196
12.37058018
12.40065365
12.40673206
12.45510371
12.52277452
12.53241858
12.56207297
12.61433520
12.65320789
12.68391893
12.73472206
12.74777121
12.76153875
12.82588630
12.87492445
12.90095168
12.93841573
12.99673119
13.02466774
13.10034503
13.14730102
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13.63889907
13.71634982
13.82195553
13.87716321
13.94908248
14.09197851
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14.42305711
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14.63131011
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14.88738929
15.00797925
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15.24118157
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15.97490555
15.99345448
16.24190372
16.26501337
16.31724298
16.41621546
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16.90007812
17.00025170
17.16003938
17.28853655
17.42651495
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17.65603227
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18.06190729
18.11072507
18.35823365
18.40088063
18.47865631
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18.76741813
18.89071969
19.03338926
19.20071017
19.24101703
19.48399373
19.95008203
20.22506476
20.39284769
Fillings
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Nr. of electrons (up): 456.00000000
Atom populations (up)
Atom Population
1 0.67730628
2 0.69512640
3 0.69636991
4 6.51284798
5 3.18170626
6 0.70105501
7 3.32636767
8 6.58835605
9 6.58605806
10 6.49401666
11 6.34251309
12 6.55843639
13 3.22592500
14 0.66872305
15 3.19377347
16 6.43708270
17 6.65039132
18 6.53032115
19 6.36067180
20 6.59333387
21 6.46353865
22 0.69203650
23 0.69752204
24 3.29574480
25 6.43706279
26 6.55081704
27 6.48109516
28 6.55043037
29 6.46352094
30 6.53726340
31 0.67317061
32 6.53137883
33 3.15673685
34 3.10298783
35 3.21205801
36 6.53505306
37 6.58796358
38 6.49040702
39 6.35363314
40 6.41873220
41 6.41935526
42 3.15401133
43 3.04698526
44 3.08618834
45 6.40950107
46 6.57836817
47 6.44065071
48 6.44688589
49 6.40307221
50 6.45150205
51 6.44421882
52 0.67287907
53 3.12567097
54 3.18757110
55 6.44641734
56 6.51098163
57 6.38015198
58 6.51453342
59 6.44588236
60 6.41116127
61 6.53304551
62 6.49550264
63 0.69363128
64 3.13307782
65 3.29054693
66 6.55239475
67 6.36637603
68 6.35494866
69 6.51783802
70 0.69411477
71 3.04545174
72 3.19430727
73 6.42961712
74 6.43217383
75 6.37934975
76 6.53394517
77 6.48809040
78 3.12044017
79 3.33356537
80 6.47873728
81 6.35605410
82 6.53462875
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84 6.54226324
85 0.68609330
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l-shell populations (up)
Atom Sh. l Population
1 1 0 0.67730628
2 1 0 0.69512640
3 1 0 0.69636991
4 1 0 1.75774821
4 2 1 4.75509976
5 1 0 0.44002197
5 2 1 0.90976749
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7 1 0 0.42387191
7 2 1 0.84476693
7 3 2 2.05772883
8 1 0 1.76299459
8 2 1 4.82536145
9 1 0 1.76514202
9 2 1 4.82091604
10 1 0 1.75020924
10 2 1 4.74380741
11 1 0 1.77076760
11 2 1 4.57174549
12 1 0 1.78467206
12 2 1 4.77376433
13 1 0 0.43145635
13 2 1 0.84300105
13 3 2 1.95146760
14 1 0 0.66872305
15 1 0 0.41963201
15 2 1 0.83111457
15 3 2 1.94302690
16 1 0 1.79647747
16 2 1 4.64060522
17 1 0 1.75078995
17 2 1 4.89960137
18 1 0 1.76779712
18 2 1 4.76252402
19 1 0 1.78195363
19 2 1 4.57871816
20 1 0 1.77863158
20 2 1 4.81470229
21 1 0 1.76036261
21 2 1 4.70317604
22 1 0 0.69203650
23 1 0 0.69752204
24 1 0 0.42571905
24 2 1 0.83801256
24 3 2 2.03201319
25 1 0 1.80228854
25 2 1 4.63477425
26 1 0 1.75849261
26 2 1 4.79232443
27 1 0 1.75596347
27 2 1 4.72513169
28 1 0 1.76098984
28 2 1 4.78944052
29 1 0 1.76457548
29 2 1 4.69894546
30 1 0 1.75511104
30 2 1 4.78215237
31 1 0 0.67317061
32 1 0 1.76793203
32 2 1 4.76344680
33 1 0 0.43421647
33 2 1 0.84388305
33 3 2 1.87863733
34 1 0 0.44225189
34 2 1 0.90157082
34 3 2 1.75916511
35 1 0 0.42424258
35 2 1 0.83103012
35 3 2 1.95678531
36 1 0 1.75818332
36 2 1 4.77686974
37 1 0 1.74954580
37 2 1 4.83841778
38 1 0 1.76373219
38 2 1 4.72667483
39 1 0 1.78506584
39 2 1 4.56856730
40 1 0 1.78452204
40 2 1 4.63421017
41 1 0 1.79636687
41 2 1 4.62298839
42 1 0 0.43682710
42 2 1 0.87628778
42 3 2 1.84089645
43 1 0 0.42117786
43 2 1 0.85541862
43 3 2 1.77038878
44 1 0 0.41324036
44 2 1 0.81951767
44 3 2 1.85343031
45 1 0 1.79542532
45 2 1 4.61407576
46 1 0 1.77050177
46 2 1 4.80786640
47 1 0 1.79402653
47 2 1 4.64662418
48 1 0 1.80862242
48 2 1 4.63826348
49 1 0 1.78719545
49 2 1 4.61587677
50 1 0 1.75961331
50 2 1 4.69188873
51 1 0 1.79834131
51 2 1 4.64587752
52 1 0 0.67287907
53 1 0 0.43566022
53 2 1 0.89204910
53 3 2 1.79796164
54 1 0 0.42086459
54 2 1 0.82310339
54 3 2 1.94360312
55 1 0 1.79577255
55 2 1 4.65064478
56 1 0 1.76404212
56 2 1 4.74693951
57 1 0 1.79250476
57 2 1 4.58764722
58 1 0 1.76967575
58 2 1 4.74485767
59 1 0 1.76137495
59 2 1 4.68450741
60 1 0 1.79296526
60 2 1 4.61819601
61 1 0 1.75775805
61 2 1 4.77528746
62 1 0 1.75565094
62 2 1 4.73985170
63 1 0 0.69363128
64 1 0 0.43695995
64 2 1 0.87738310
64 3 2 1.81873478
65 1 0 0.42614712
65 2 1 0.84666092
65 3 2 2.01773889
66 1 0 1.78707001
66 2 1 4.76532473
67 1 0 1.79071212
67 2 1 4.57566391
68 1 0 1.77446860
68 2 1 4.58048006
69 1 0 1.77728579
69 2 1 4.74055224
70 1 0 0.69411477
71 1 0 0.42403224
71 2 1 0.86780800
71 3 2 1.75361151
72 1 0 0.41920164
72 2 1 0.84084412
72 3 2 1.93426150
73 1 0 1.79445845
73 2 1 4.63515867
74 1 0 1.79982398
74 2 1 4.63234985
75 1 0 1.78392335
75 2 1 4.59542641
76 1 0 1.76232052
76 2 1 4.77162464
77 1 0 1.77779752
77 2 1 4.71029288
78 1 0 0.43784158
78 2 1 0.88098871
78 3 2 1.80160988
79 1 0 0.43075444
79 2 1 0.84631467
79 3 2 2.05649625
80 1 0 1.77187117
80 2 1 4.70686611
81 1 0 1.78698743
81 2 1 4.56906667
82 1 0 1.75947218
82 2 1 4.77515658
83 1 0 1.76617966
83 2 1 4.77588711
84 1 0 1.78784170
84 2 1 4.75442155
85 1 0 0.68609330
86 1 0 1.75935260
86 2 1 4.75174737
87 1 0 0.66489133
88 1 0 1.76562352
88 2 1 4.79267985
89 1 0 0.68649558
90 1 0 1.75701217
90 2 1 4.76880998
91 1 0 0.70080731
92 1 0 0.69294292
93 1 0 0.69436832
94 1 0 0.70423442
95 1 0 0.70322261
96 1 0 0.66881250
97 1 0 0.68833855
98 1 0 0.66285211
99 1 0 0.69563733
100 1 0 0.67905893
101 1 0 0.67452608
102 1 0 0.69685284
103 1 0 0.69774566
104 1 0 0.69649288
105 1 0 0.69330605
106 1 0 0.69566922
107 1 0 0.69323280
108 1 0 0.69876117
109 1 0 0.69497458
110 1 0 0.66637691
111 1 0 0.66998344
112 1 0 0.66769471
113 1 0 0.67169663
114 1 0 0.69001575
Orbital populations (up)
Atom Sh. l m Population
1 1 0 0 0.67730628
2 1 0 0 0.69512640
3 1 0 0 0.69636991
4 1 0 0 1.75774821
4 2 1 -1 1.57491177
4 2 1 0 1.51956866
4 2 1 1 1.66061933
5 1 0 0 0.44002197
5 2 1 -1 0.31410944
5 2 1 0 0.29152315
5 2 1 1 0.30413489
5 3 2 -2 0.30765434
5 3 2 -1 0.27770804
5 3 2 0 0.45227417
5 3 2 1 0.35087757
5 3 2 2 0.44340268
6 1 0 0 0.70105501
7 1 0 0 0.42387191
7 2 1 -1 0.25901636
7 2 1 0 0.29290555
7 2 1 1 0.29284501
7 3 2 -2 0.43897625
7 3 2 -1 0.30616650
7 3 2 0 0.46005539
7 3 2 1 0.40324098
7 3 2 2 0.44928972
8 1 0 0 1.76299459
8 2 1 -1 1.43035568
8 2 1 0 1.73628079
8 2 1 1 1.65872498
9 1 0 0 1.76514202
9 2 1 -1 1.77066213
9 2 1 0 1.62495890
9 2 1 1 1.42529501
10 1 0 0 1.75020924
10 2 1 -1 1.71136231
10 2 1 0 1.63603024
10 2 1 1 1.39641486
11 1 0 0 1.77076760
11 2 1 -1 1.37915173
11 2 1 0 1.58573992
11 2 1 1 1.60685384
12 1 0 0 1.78467206
12 2 1 -1 1.52561862
12 2 1 0 1.69695602
12 2 1 1 1.55118969
13 1 0 0 0.43145635
13 2 1 -1 0.30326901
13 2 1 0 0.25333464
13 2 1 1 0.28639741
13 3 2 -2 0.30390554
13 3 2 -1 0.23464802
13 3 2 0 0.49059868
13 3 2 1 0.45375049
13 3 2 2 0.46856487
14 1 0 0 0.66872305
15 1 0 0 0.41963201
15 2 1 -1 0.24209253
15 2 1 0 0.29047216
15 2 1 1 0.29854988
15 3 2 -2 0.36144835
15 3 2 -1 0.37092582
15 3 2 0 0.41700873
15 3 2 1 0.30151901
15 3 2 2 0.49212498
16 1 0 0 1.79647747
16 2 1 -1 1.43003980
16 2 1 0 1.53193968
16 2 1 1 1.67862574
17 1 0 0 1.75078995
17 2 1 -1 1.23648091
17 2 1 0 1.95024486
17 2 1 1 1.71287559
18 1 0 0 1.76779712
18 2 1 -1 1.42131817
18 2 1 0 1.74810040
18 2 1 1 1.59310545
19 1 0 0 1.78195363
19 2 1 -1 1.37876139
19 2 1 0 1.57580007
19 2 1 1 1.62415670
20 1 0 0 1.77863158
20 2 1 -1 1.66143419
20 2 1 0 1.49033261
20 2 1 1 1.66293549
21 1 0 0 1.76036261
21 2 1 -1 1.65561057
21 2 1 0 1.49016839
21 2 1 1 1.55739709
22 1 0 0 0.69203650
23 1 0 0 0.69752204
24 1 0 0 0.42571905
24 2 1 -1 0.24546920
24 2 1 0 0.28986657
24 2 1 1 0.30267679
24 3 2 -2 0.34186704
24 3 2 -1 0.41085086
24 3 2 0 0.46835262
24 3 2 1 0.29561696
24 3 2 2 0.51532571
25 1 0 0 1.80228854
25 2 1 -1 1.45590312
25 2 1 0 1.48834514
25 2 1 1 1.69052599
26 1 0 0 1.75849261
26 2 1 -1 1.59824108
26 2 1 0 1.68882366
26 2 1 1 1.50525969
27 1 0 0 1.75596347
27 2 1 -1 1.66599465
27 2 1 0 1.58470560
27 2 1 1 1.47443145
28 1 0 0 1.76098984
28 2 1 -1 1.62839746
28 2 1 0 1.69897983
28 2 1 1 1.46206323
29 1 0 0 1.76457548
29 2 1 -1 1.64318321
29 2 1 0 1.48814494
29 2 1 1 1.56761731
30 1 0 0 1.75511104
30 2 1 -1 1.46416323
30 2 1 0 1.77238966
30 2 1 1 1.54559948
31 1 0 0 0.67317061
32 1 0 0 1.76793203
32 2 1 -1 1.72566213
32 2 1 0 1.59168926
32 2 1 1 1.44609540
33 1 0 0 0.43421647
33 2 1 -1 0.30087357
33 2 1 0 0.25528574
33 2 1 1 0.28772374
33 3 2 -2 0.33692018
33 3 2 -1 0.25746450
33 3 2 0 0.46412866
33 3 2 1 0.36424883
33 3 2 2 0.45587516
34 1 0 0 0.44225189
34 2 1 -1 0.30433434
34 2 1 0 0.29539880
34 2 1 1 0.30183767
34 3 2 -2 0.26854499
34 3 2 -1 0.28886645
34 3 2 0 0.48012618
34 3 2 1 0.20436078
34 3 2 2 0.51726670
35 1 0 0 0.42424258
35 2 1 -1 0.25845422
35 2 1 0 0.26810742
35 2 1 1 0.30446848
35 3 2 -2 0.33120780
35 3 2 -1 0.41792258
35 3 2 0 0.47245757
35 3 2 1 0.24166259
35 3 2 2 0.49353477
36 1 0 0 1.75818332
36 2 1 -1 1.54302518
36 2 1 0 1.46916990
36 2 1 1 1.76467466
37 1 0 0 1.74954580
37 2 1 -1 1.39888451
37 2 1 0 1.86227420
37 2 1 1 1.57725907
38 1 0 0 1.76373219
38 2 1 -1 1.41835444
38 2 1 0 1.55319691
38 2 1 1 1.75512348
39 1 0 0 1.78506584
39 2 1 -1 1.65446292
39 2 1 0 1.49246300
39 2 1 1 1.42164139
40 1 0 0 1.78452204
40 2 1 -1 1.38802859
40 2 1 0 1.61466303
40 2 1 1 1.63151855
41 1 0 0 1.79636687
41 2 1 -1 1.67655668
41 2 1 0 1.52994441
41 2 1 1 1.41648730
42 1 0 0 0.43682710
42 2 1 -1 0.31477195
42 2 1 0 0.28042104
42 2 1 1 0.28109480
42 3 2 -2 0.36897936
42 3 2 -1 0.29388244
42 3 2 0 0.51129130
42 3 2 1 0.22932039
42 3 2 2 0.43742296
43 1 0 0 0.42117786
43 2 1 -1 0.30730063
43 2 1 0 0.25336860
43 2 1 1 0.29474939
43 3 2 -2 0.27523763
43 3 2 -1 0.30769193
43 3 2 0 0.51469189
43 3 2 1 0.19616582
43 3 2 2 0.47660151
44 1 0 0 0.41324036
44 2 1 -1 0.25125833
44 2 1 0 0.25792864
44 2 1 1 0.31033070
44 3 2 -2 0.32079316
44 3 2 -1 0.39069117
44 3 2 0 0.43472697
44 3 2 1 0.22008839
44 3 2 2 0.48713062
45 1 0 0 1.79542532
45 2 1 -1 1.44642483
45 2 1 0 1.48824900
45 2 1 1 1.67940192
46 1 0 0 1.77050177
46 2 1 -1 1.76101226
46 2 1 0 1.55453193
46 2 1 1 1.49232221
47 1 0 0 1.79402653
47 2 1 -1 1.40603036
47 2 1 0 1.55753976
47 2 1 1 1.68305405
48 1 0 0 1.80862242
48 2 1 -1 1.67711112
48 2 1 0 1.52607234
48 2 1 1 1.43508002
49 1 0 0 1.78719545
49 2 1 -1 1.39242076
49 2 1 0 1.59937609
49 2 1 1 1.62407992
50 1 0 0 1.75961331
50 2 1 -1 1.72025454
50 2 1 0 1.45089021
50 2 1 1 1.52074399
51 1 0 0 1.79834131
51 2 1 -1 1.70254513
51 2 1 0 1.50855039
51 2 1 1 1.43478200
52 1 0 0 0.67287907
53 1 0 0 0.43566022
53 2 1 -1 0.29822074
53 2 1 0 0.29509984
53 2 1 1 0.29872852
53 3 2 -2 0.27937566
53 3 2 -1 0.34003006
53 3 2 0 0.48418069
53 3 2 1 0.18733209
53 3 2 2 0.50704314
54 1 0 0 0.42086459
54 2 1 -1 0.25394939
54 2 1 0 0.26701632
54 2 1 1 0.30213768
54 3 2 -2 0.32441576
54 3 2 -1 0.40037137
54 3 2 0 0.46729794
54 3 2 1 0.26158932
54 3 2 2 0.48992873
55 1 0 0 1.79577255
55 2 1 -1 1.42729675
55 2 1 0 1.53217354
55 2 1 1 1.69117450
56 1 0 0 1.76404212
56 2 1 -1 1.44470863
56 2 1 0 1.54300469
56 2 1 1 1.75922618
57 1 0 0 1.79250476
57 2 1 -1 1.65846385
57 2 1 0 1.50814517
57 2 1 1 1.42103820
58 1 0 0 1.76967575
58 2 1 -1 1.70569985
58 2 1 0 1.60115621
58 2 1 1 1.43800162
59 1 0 0 1.76137495
59 2 1 -1 1.66149550
59 2 1 0 1.48722215
59 2 1 1 1.53578976
60 1 0 0 1.79296526
60 2 1 -1 1.67281584
60 2 1 0 1.53126825
60 2 1 1 1.41411192
61 1 0 0 1.75775805
61 2 1 -1 1.55958405
61 2 1 0 1.74912525
61 2 1 1 1.46657816
62 1 0 0 1.75565094
62 2 1 -1 1.70813944
62 2 1 0 1.63035983
62 2 1 1 1.40135243
63 1 0 0 0.69363128
64 1 0 0 0.43695995
64 2 1 -1 0.29414774
64 2 1 0 0.27853681
64 2 1 1 0.30469854
64 3 2 -2 0.31318177
64 3 2 -1 0.31415484
64 3 2 0 0.45900790
64 3 2 1 0.25258306
64 3 2 2 0.47980721
65 1 0 0 0.42614712
65 2 1 -1 0.27156650
65 2 1 0 0.29248562
65 2 1 1 0.28260881
65 3 2 -2 0.44489979
65 3 2 -1 0.34222332
65 3 2 0 0.43280567
65 3 2 1 0.33951018
65 3 2 2 0.45829993
66 1 0 0 1.78707001
66 2 1 -1 1.69269622
66 2 1 0 1.69141300
66 2 1 1 1.38121551
67 1 0 0 1.79071212
67 2 1 -1 1.65838165
67 2 1 0 1.49279871
67 2 1 1 1.42448356
68 1 0 0 1.77446860
68 2 1 -1 1.37244546
68 2 1 0 1.60097513
68 2 1 1 1.60705948
69 1 0 0 1.77728579
69 2 1 -1 1.64479254
69 2 1 0 1.63537552
69 2 1 1 1.46038417
70 1 0 0 0.69411477
71 1 0 0 0.42403224
71 2 1 -1 0.29347000
71 2 1 0 0.27306752
71 2 1 1 0.30127047
71 3 2 -2 0.31358632
71 3 2 -1 0.25673777
71 3 2 0 0.50713210
71 3 2 1 0.20554092
71 3 2 2 0.47061440
72 1 0 0 0.41920164
72 2 1 -1 0.23974948
72 2 1 0 0.29458583
72 2 1 1 0.30650882
72 3 2 -2 0.39030809
72 3 2 -1 0.41623191
72 3 2 0 0.40039155
72 3 2 1 0.24599045
72 3 2 2 0.48133950
73 1 0 0 1.79445845
73 2 1 -1 1.40926200
73 2 1 0 1.54499181
73 2 1 1 1.68090487
74 1 0 0 1.79982398
74 2 1 -1 1.68771270
74 2 1 0 1.52089590
74 2 1 1 1.42374126
75 1 0 0 1.78392335
75 2 1 -1 1.39841213
75 2 1 0 1.56797160
75 2 1 1 1.62904267
76 1 0 0 1.76232052
76 2 1 -1 1.40622836
76 2 1 0 1.75622442
76 2 1 1 1.60917187
77 1 0 0 1.77779752
77 2 1 -1 1.38912684
77 2 1 0 1.65755205
77 2 1 1 1.66361398
78 1 0 0 0.43784158
78 2 1 -1 0.29282987
78 2 1 0 0.29343758
78 2 1 1 0.29472126
78 3 2 -2 0.32281337
78 3 2 -1 0.32037693
78 3 2 0 0.46456417
78 3 2 1 0.22389368
78 3 2 2 0.46996174
79 1 0 0 0.43075444
79 2 1 -1 0.25533781
79 2 1 0 0.28855373
79 2 1 1 0.30242313
79 3 2 -2 0.43597683
79 3 2 -1 0.35909798
79 3 2 0 0.45471531
79 3 2 1 0.30672205
79 3 2 2 0.49998409
80 1 0 0 1.77187117
80 2 1 -1 1.69381768
80 2 1 0 1.64046446
80 2 1 1 1.37258397
81 1 0 0 1.78698743
81 2 1 -1 1.65620886
81 2 1 0 1.48424402
81 2 1 1 1.42861379
82 1 0 0 1.75947218
82 2 1 -1 1.70432401
82 2 1 0 1.43664349
82 2 1 1 1.63418907
83 1 0 0 1.76617966
83 2 1 -1 1.72457422
83 2 1 0 1.50662141
83 2 1 1 1.54469149
84 1 0 0 1.78784170
84 2 1 -1 1.49058670
84 2 1 0 1.60988136
84 2 1 1 1.65395349
85 1 0 0 0.68609330
86 1 0 0 1.75935260
86 2 1 -1 1.61243885
86 2 1 0 1.52406766
86 2 1 1 1.61524085
87 1 0 0 0.66489133
88 1 0 0 1.76562352
88 2 1 -1 1.52866523
88 2 1 0 1.68724284
88 2 1 1 1.57677178
89 1 0 0 0.68649558
90 1 0 0 1.75701217
90 2 1 -1 1.71076068
90 2 1 0 1.53288396
90 2 1 1 1.52516534
91 1 0 0 0.70080731
92 1 0 0 0.69294292
93 1 0 0 0.69436832
94 1 0 0 0.70423442
95 1 0 0 0.70322261
96 1 0 0 0.66881250
97 1 0 0 0.68833855
98 1 0 0 0.66285211
99 1 0 0 0.69563733
100 1 0 0 0.67905893
101 1 0 0 0.67452608
102 1 0 0 0.69685284
103 1 0 0 0.69774566
104 1 0 0 0.69649288
105 1 0 0 0.69330605
106 1 0 0 0.69566922
107 1 0 0 0.69323280
108 1 0 0 0.69876117
109 1 0 0 0.69497458
110 1 0 0 0.66637691
111 1 0 0 0.66998344
112 1 0 0 0.66769471
113 1 0 0 0.67169663
114 1 0 0 0.69001575
Fermi energy: -0.1500878273 H -4.0841 eV
Band energy: -190.3509275882 H -5179.7123 eV
TS: 0.0000000000 H 0.0000 eV
Band free energy (E-TS): -190.3509275882 H -5179.7123 eV
Extrapolated E(0K): -190.3509275882 H -5179.7123 eV
Input/Output electrons (q): 456.00000000 456.00000000
Energy H0: -233.8675531375 H -6363.8599 eV
Energy SCC: 0.6695941014 H 18.2206 eV
Total Electronic energy: -233.1979590361 H -6345.6393 eV
Repulsive energy: 9.6178848326 H 261.7160 eV
Total energy: -223.5800742035 H -6083.9234 eV
Total Mermin free energy: -223.5800742035 H -6083.9234 eV
SCC converged
Full geometry written in geo_end.{xyz|gen}
Total Forces
6.941580209651743E-005 1.292745471899448E-005 -2.757661118972521E-005
-3.163513715513655E-005 3.102079280713210E-005 -3.806919379931856E-006
3.505703981425412E-005 1.850043670929002E-004 -3.760539078667691E-005
1.004907598229129E-004 3.441860672415142E-006 -1.800050687132682E-005
-3.665111294949286E-004 1.306575383282216E-004 1.001848720910574E-003
-6.086870483593132E-005 9.935622703796665E-005 1.081684425652575E-004
-1.150834806080692E-004 -2.496306230006864E-004 6.752369947896075E-005
2.679474749375799E-005 8.691646261961561E-005 2.225281341139418E-005
3.191151662478020E-005 2.048471051233555E-004 -1.292269902605225E-004
5.657096904228016E-005 1.275381402590925E-004 -8.318245527046131E-005
-1.465024831213552E-004 -4.157637663299019E-005 3.059037340755189E-006
-1.085989670143032E-004 2.060306358817321E-004 -2.265705637712404E-005
1.426583959002747E-004 5.338732227499476E-004 -1.045626968241950E-003
5.995770794417488E-005 9.475585480941962E-005 5.487715983541752E-005
3.741482179714650E-004 2.362423994502517E-004 -4.945278667033010E-004
2.211993178072302E-004 -3.395938290939177E-005 7.349858807634280E-005
-4.120294948234404E-005 -4.762246876192575E-005 -4.849348300592360E-005
-3.324833228117441E-004 -3.393488107171910E-004 -1.286794220463662E-004
1.437513005103641E-006 1.398915280824004E-004 1.313936667801663E-007
9.834167299019869E-004 -9.306901059153855E-004 1.258444395270203E-003
2.842959887665768E-004 -5.891964599359367E-004 -5.179768579371010E-004
-5.776484560268691E-005 8.711119373791543E-005 -1.681916951844081E-004
4.758862365981942E-005 2.593396544067761E-005 -1.323113085124894E-005
1.808238568395959E-005 9.599639537971605E-005 -1.070345978692600E-004
-6.554132809317645E-005 -8.884802143716702E-006 1.692043120581771E-004
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Maximal derivative component: 0.125844E-02 au
Max force for moved atoms:: 0.125844E-02 au
Dipole moment : -0.15410845 -0.85078496 -3.14011068 au
Dipole moment : -0.39170463 -2.16247985 -7.98136589 Debye
!!! Geometry did NOT converge!
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