vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 08 30
18:43:19
TMOS + H atom VASP opt.
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.11000000 0.73000000 0.77000000 0.32000000
Auto
1
0.20000000
1
F
F
1
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1000.00000000
0.10000000 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.52691489 0.59585049 0.49971896
0.59511723 0.74867441 0.41538654
0.58990502 0.58756779 0.67449452
0.58423178 0.44530183 0.40808382
0.34033188 0.59108806 0.50019027
0.48797731 0.84859072 0.38241136
0.60817924 0.72509338 0.73384761
0.73203637 0.44857388 0.38252387
0.27682394 0.72616140 0.50177949
0.51488656 0.94616576 0.42362793
0.39407285 0.81694315 0.42467416
0.47753185 0.85691364 0.27407740
0.52739289 0.79073000 0.70010789
0.70372527 0.76701838 0.70125876
0.60644584 0.71900047 0.84261601
0.75776399 0.53909024 0.32723398
0.76090002 0.36109813 0.32410000
0.78581350 0.44806426 0.47748146
0.34136087 0.79664451 0.55511005
0.18058377 0.72075025 0.55209376
0.26242041 0.76111426 0.39918216
0.48395537 0.38933012 0.31158610
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
2 2 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.50000000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
TMOS + H atom VASP opt.
F
normal
400.00000000
644.87300000
0.00001000
38
11
40
-1
-1
57.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -0.00050000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
400.00000000
T
F
0.00100000
0.00000006
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
50
50
50
100
100
100
F
800
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
16.00000000
2
0.00001000
0
1.11000000 0.73000000 0.77000000 0.32000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 12.01100000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
27.27272727
1.00000000
F
F
F
F
0
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
60
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
22
4
ion
element
atomtype
Si 1
O 2
O 2
O 2
O 2
C 3
C 3
C 3
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
4C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
13H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1000.00000000
0.10000000 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.52691489 0.59585049 0.49971896
0.59511723 0.74867441 0.41538654
0.58990502 0.58756779 0.67449452
0.58423178 0.44530183 0.40808382
0.34033188 0.59108806 0.50019027
0.48797731 0.84859072 0.38241136
0.60817924 0.72509338 0.73384761
0.73203637 0.44857388 0.38252387
0.27682394 0.72616140 0.50177949
0.51488656 0.94616576 0.42362793
0.39407285 0.81694315 0.42467416
0.47753185 0.85691364 0.27407740
0.52739289 0.79073000 0.70010789
0.70372527 0.76701838 0.70125876
0.60644584 0.71900047 0.84261601
0.75776399 0.53909024 0.32723398
0.76090002 0.36109813 0.32410000
0.78581350 0.44806426 0.47748146
0.34136087 0.79664451 0.55511005
0.18058377 0.72075025 0.55209376
0.26242041 0.76111426 0.39918216
0.48395537 0.38933012 0.31158610
12.24753187
1546.37048497
-3580.58340616
183.13545040
1936.15224937
-1928.14668463
-0.00858236
-325.35498927
2582.84965050
426.66170468
426.67028704
426.66456547
-7.46897727
-7.46711821
-7.46835758
-118.45790747
-118.41202950
-118.44261482
-123.71368605
-123.65735215
-123.69490809
-123.83158927
-123.77526443
-123.81281433
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-112.60388713
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-112.56757710
-112.60495683
-112.62366038
-112.56759099
-112.60497058
12.24753187
1546.37048497
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194.38109559
3943.99728395
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2582.84965050
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10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1000.00000000
0.10000000 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.52691489 0.59585049 0.49971896
0.59511723 0.74867441 0.41538654
0.58990502 0.58756779 0.67449452
0.58423178 0.44530183 0.40808382
0.34033188 0.59108806 0.50019027
0.48797731 0.84859072 0.38241136
0.60817924 0.72509338 0.73384761
0.73203637 0.44857388 0.38252387
0.27682394 0.72616140 0.50177949
0.51488656 0.94616576 0.42362793
0.39407285 0.81694315 0.42467416
0.47753185 0.85691364 0.27407740
0.52739289 0.79073000 0.70010789
0.70372527 0.76701838 0.70125876
0.60644584 0.71900047 0.84261601
0.75776399 0.53909024 0.32723398
0.76090002 0.36109813 0.32410000
0.78581350 0.44806426 0.47748146
0.34136087 0.79664451 0.55511005
0.18058377 0.72075025 0.55209376
0.26242041 0.76111426 0.39918216
0.48395537 0.38933012 0.31158610
-0.25524672 0.63141254 0.51935169
-2.08219934 -1.96296368 1.37187465
-0.79711662 1.37900263 -2.44349539
-0.71824232 1.65788248 0.96541832
2.76228275 1.21893482 -0.17953456
1.60443456 -0.42957315 -0.33927453
-0.19152202 -1.08583879 -0.93833929
-0.20168397 0.19770367 -0.05477376
-0.44010906 -1.85868803 0.86593735
0.32569337 0.18160032 0.11254413
1.27849729 0.91246456 -0.98792724
0.20343562 -0.02539034 -0.34886169
-0.09813966 0.20586370 0.09468950
0.17107253 0.03534232 -0.08419898
-0.08806428 -0.36905327 0.22219648
-0.00141780 0.18072413 -0.15523224
-0.30460989 -0.25149770 -0.07219016
-0.04200776 -0.08163777 0.26276041
-0.62521412 -0.03279978 0.68095578
-0.37124754 -0.41253328 0.28417234
-0.65705390 -0.23366308 -0.04853584
0.52845888 0.14270771 0.27246302
-15.90321459 4.13319488 -5.10486625
4.13319488 -20.48636555 -2.14423333
-5.10486626 -2.14423332 -15.17539524
-112.62366869
-112.56759943
-112.60497894
12.24753187
1703.70258934
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194.89785877
3943.99945476
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2582.84965050
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12.24753187
1703.70258934
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195.30268836
4365.92767886
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2582.84965050
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10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1000.00000000
0.10000000 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.52568351 0.59889659 0.50222445
0.58507215 0.73920455 0.42200483
0.58605952 0.59422046 0.66270645
0.58076679 0.45329990 0.41274125
0.35365787 0.59696853 0.49932415
0.49571753 0.84651835 0.38077461
0.60725529 0.71985501 0.72932081
0.73106339 0.44952765 0.38225963
0.27470074 0.71719460 0.50595700
0.51645779 0.94704185 0.42417087
0.40024066 0.82134512 0.41990814
0.47851328 0.85679115 0.27239440
0.52691944 0.79172314 0.70056470
0.70455057 0.76718888 0.70085256
0.60602099 0.71722006 0.84368794
0.75775715 0.53996210 0.32648510
0.75943050 0.35988484 0.32375174
0.78561084 0.44767042 0.47874909
0.33834467 0.79648628 0.55839516
0.17879277 0.71876008 0.55346468
0.25925061 0.75998701 0.39894801
0.48650480 0.39001858 0.31290053
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0.32569916 1.16938261 0.66748817
0.88381098 -0.18765389 0.11951248
0.14668664 0.26967483 -0.02215516
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-0.32311717 0.21208751 0.57062596
1.73557774 1.76407813 -1.14675237
0.74314120 -0.48399950 -0.13908986
-0.07483699 0.54271931 -0.39632761
0.76562216 -0.23258914 -0.14031478
0.31094641 -0.10488790 0.19964522
-0.38299785 -0.37479095 -0.00829285
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0.19915632 0.06962700 0.12021231
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5.81250009 -16.20524321 -2.75530019
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0.0000 0.0001 0.0000
0.0000 0.0001 0.0000
0.0002 0.0001 0.0000
0.0003 0.0001 0.0000
0.0000 0.0001 0.0000
0.0001 0.0001 0.0000
0.0012 0.0001 0.0000
0.0000 0.0001 0.0000
0.0002 0.0001 0.0000
0.0003 0.0000 0.0000
0.0000 0.0000 0.0000
0.0004 0.0000 0.0000
0.0003 0.0000 0.0000
0.0003 0.0251 0.0055
0.0001 0.0130 0.0007
0.0025 0.0096 0.0006
0.0038 0.0187 0.0003
0.0193 0.0142 0.0002
0.0004 0.0083 0.0005
0.0004 0.0166 0.0008
0.0000 0.0049 0.0025
0.0026 0.0166 0.0029
0.0000 0.0000 0.0000
0.0005 0.0001 0.0000
0.0001 0.0000 0.0000
0.0000 0.0001 0.0000
0.0005 0.0001 0.0000
0.0000 0.0000 0.0000
0.0001 0.0001 0.0000
0.0012 0.0001 0.0000
0.0000 0.0001 0.0000
0.0002 0.0001 0.0000
0.0000 0.0001 0.0000
0.0000 0.0001 0.0000
0.0002 0.0000 0.0000
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1000.00000000
0.10000000 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.50953289 0.63851223 0.48262468
0.57147097 0.78790697 0.45329046
0.55061940 0.60261247 0.63660808
0.57203222 0.52476866 0.37850385
0.34930010 0.62894274 0.45268184
0.54845869 0.86561686 0.33542206
0.60373993 0.69155921 0.73510132
0.71194346 0.49168866 0.37896238
0.24898742 0.68505692 0.53743604
0.57164649 0.97041023 0.35892125
0.44359427 0.85882835 0.30231462
0.61378020 0.83190168 0.25328012
0.52966688 0.76767801 0.76457284
0.69374478 0.74313658 0.69809692
0.62989797 0.63141160 0.82327619
0.77147571 0.57884810 0.34760725
0.72663212 0.40981961 0.30735240
0.74440368 0.45877247 0.47884273
0.26698500 0.79225525 0.55674078
0.24441905 0.63147467 0.63364939
0.15244245 0.67434423 0.48603227
0.48359718 0.36421961 0.41026865