vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 01
13:29:49
No title
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.32000000
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 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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10700000
Auto
1
0.20000000
1
F
F
1
7.66310000 0.00000000 0.00000000
0.00000000 19.66310000 0.00000000
0.00000000 0.00000000 10.83726000
1632.96160543
0.13049549 0.00000000 0.00000000
0.00000000 0.05085668 0.00000000
0.00000000 0.00000000 0.09227425
0.95648329 0.12298444 0.01580439
0.73142897 0.86942736 0.69409435
0.48363638 0.41456881 0.93454601
0.79246909 0.95703582 0.37773150
0.94253634 0.61388707 0.99588449
0.75031410 0.12346930 0.87394981
0.86438111 0.42833355 0.75169373
0.81189049 0.50462509 0.12006384
0.62104932 0.79490450 0.13112336
0.86934038 0.27161086 0.31043442
0.27155889 0.58251643 0.73189843
0.97837776 0.57451809 0.33198490
0.80573622 0.23550860 0.15096327
0.90816228 0.20340899 0.31820357
0.57551167 0.66303149 0.34715708
0.07288310 0.43907908 0.89313515
0.19172011 0.12169458 0.54598128
0.45981815 0.42059495 0.95624414
0.40406344 0.52936256 0.79742406
0.22122975 0.92266964 0.33107176
0.47230810 0.61975297 0.65539305
0.23269434 0.70883966 0.00747824
0.91834371 0.50362022 0.71445393
0.68957522 0.63004624 0.22801004
0.86804157 0.03488685 0.23554730
0.50015607 0.24714550 0.26321182
0.25618781 0.81016068 0.40858755
0.43559081 0.53887094 0.49114028
0.28602884 0.15989100 0.97536456
0.64688587 0.80523337 0.74019094
0.12527807 0.79210764 0.44926826
0.67058336 0.62805134 0.62685781
0.33514075 0.41084232 0.36208482
0.38218996 0.47208133 0.76526499
0.55840019 0.25987273 0.01680583
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
2 1 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 1.00000000 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 0.00000000 0.50000000
0.50000000 0.00000000 0.50000000
0.25000000
0.25000000
0.25000000
0.25000000
No title
F
normal
400.00000000
605.39200000
0.00001000
38
10
88
-1
-1
136.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000
-100
2
F
0
2
1
2
F
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 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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10700000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
200
-5
2
400.00000000
T
F
0.00000000
0.00000003
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
40
96
54
80
192
108
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
2
0.00001000
0
1.11000000 0.73000000 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 1.00000000
0.00000000 0.00000000 0.00000000
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
27.99362752
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
200
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
35
3
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
O 2
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
32Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
1O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
7.66310000 0.00000000 0.00000000
0.00000000 19.66310000 0.00000000
0.00000000 0.00000000 10.83726000
1632.96160543
0.13049549 0.00000000 0.00000000
0.00000000 0.05085668 0.00000000
0.00000000 0.00000000 0.09227425
0.95648329 0.12298444 0.01580439
0.73142897 0.86942736 0.69409435
0.48363638 0.41456881 0.93454601
0.79246909 0.95703582 0.37773150
0.94253634 0.61388707 0.99588449
0.75031410 0.12346930 0.87394981
0.86438111 0.42833355 0.75169373
0.81189049 0.50462509 0.12006384
0.62104932 0.79490450 0.13112336
0.86934038 0.27161086 0.31043442
0.27155889 0.58251643 0.73189843
0.97837776 0.57451809 0.33198490
0.80573622 0.23550860 0.15096327
0.90816228 0.20340899 0.31820357
0.57551167 0.66303149 0.34715708
0.07288310 0.43907908 0.89313515
0.19172011 0.12169458 0.54598128
0.45981815 0.42059495 0.95624414
0.40406344 0.52936256 0.79742406
0.22122975 0.92266964 0.33107176
0.47230810 0.61975297 0.65539305
0.23269434 0.70883966 0.00747824
0.91834371 0.50362022 0.71445393
0.68957522 0.63004624 0.22801004
0.86804157 0.03488685 0.23554730
0.50015607 0.24714550 0.26321182
0.25618781 0.81016068 0.40858755
0.43559081 0.53887094 0.49114028
0.28602884 0.15989100 0.97536456
0.64688587 0.80523337 0.74019094
0.12527807 0.79210764 0.44926826
0.67058336 0.62805134 0.62685781
0.33514075 0.41084232 0.36208482
0.38218996 0.47208133 0.76526499
0.55840019 0.25987273 0.01680583
24.76344702
-583.71400296
-2130.50804002
-295.55792762
3170.77583059
-2609.60722799
-0.00699537
-171.32180164
3755.32434067
1160.14762268
1160.15461805
1160.14995447
550.65315306
550.65086754
550.65239122
430.44843389
430.43151727
430.44279501
406.53607852
406.50524794
406.52580166
405.15026389
405.12151074
405.14067950
349.67814243
349.69320653
349.68316380
439.03684416
439.02488963
439.03285932
439.26858960
439.25030188
439.26249369
436.78707765
436.75723030
436.77712854
461.12410240
461.12055297
461.12291926
460.93337297
460.90939224
460.92537939
480.45874099
480.49565551
480.47104583
478.79915814
478.78443041
478.79424889
478.43195664
478.44694471
478.43695267
465.12504555
465.10965727
465.11991612
452.00938887
451.97076623
451.99651465
447.62434121
447.58675346
447.61181196
446.82072029
446.77892927
446.80678995
445.39709022
445.33819086
445.37745710
449.80784186
449.80590919
449.80719764
451.66541537
451.65824442
451.66302505
451.72320099
451.73023935
451.72554711
451.72622628
451.73697426
451.72980894
451.77727207
451.79211793
451.78222069
452.65442848
452.66372415
452.65752704
452.50978754
452.52282422
452.51413310
452.50547147
452.51857642
452.50983979
454.91708732
454.92748127
454.92055197
454.44022042
454.45038240
454.44360775
459.86848259
459.86056404
459.86584307
477.62332487
477.61853305
477.62172759
473.13542075
473.14770223
473.13951458
463.11226098
463.10324054
463.10925417
465.12599028
465.12971787
465.12723281
467.02486122
467.02608534
467.02526926
465.72033377
465.72854847
465.72307200
469.34500840
469.36202129
469.35067936
473.28275136
473.29549090
473.28699787
473.59226788
473.60680641
473.59711406
473.68491633
473.70049702
473.69010990
473.71139884
473.72761958
473.71680576
474.86622896
474.90527552
474.87924448
475.28594503
475.32709991
475.29966332
473.50210936
473.50223132
473.50215001
474.18717156
474.19327504
474.18920605
474.32549143
474.32689228
474.32595838
473.60464092
473.60645779
473.60524654
473.69901104
473.70044571
473.69948926
473.55634093
473.56084287
473.55784158
477.90889173
477.89295853
477.90358067
485.05033285
485.05982984
485.05349851
480.22428549
480.23652277
480.22836458
476.28389054
476.29231501
476.28669870
514.82401893
514.82349476
514.82384420
546.93340932
546.95018725
546.93900196
-1197.88828871
-1197.91202101
-1197.89619948
592.23554029
592.23841742
592.23649933
-3420.17950524
-3420.18380543
-3420.18093864
-8508.41231507
-8508.44569500
-8508.42344171
-4223.98627053
-4223.95852282
-4223.97702130
532.92458518
532.91968570
532.92295202
549.69612536
549.70572638
549.69932570
64.79837296
64.83920312
64.81198302
548.60687300
548.64340336
548.61904978
562.30607477
562.33573652
562.31596202
491.17196147
491.15861428
491.16751241
482.53763788
482.53262241
482.53596606
477.44002737
477.43330577
477.43778684
476.81123567
476.82490789
476.81579307
476.91617880
476.93110644
476.92115468
487.11748246
487.08016635
487.10504376
469.26453345
469.22266868
469.25057853
472.13693866
472.09689444
472.12359058
473.03690712
473.00191451
473.02524291
474.77592292
474.73489425
474.76224669
473.39820730
473.44305383
473.41315614
473.29587714
473.25371188
473.28182205
474.89612075
474.89212301
474.89478817
474.83419192
474.80195190
474.82344524
476.04897026
476.03063709
476.04285920
479.25329465
479.23700732
479.24786554
489.59632975
489.55141833
489.58135928
507.17309006
507.12734017
507.15784010
509.82427599
509.78112228
509.80989142
516.16261102
516.12107981
516.14876728
491.78026400
491.79385622
491.78479474
480.48719324
480.46196154
480.47878267
487.67031550
487.64918855
487.66327318
489.74583767
489.73004860
489.74057464
487.69221250
487.67729813
487.68724104
528.41997531
528.46099424
528.43364829
245.15610573
245.16409946
245.15877031
516.26743681
516.26855407
516.26780923
513.62815083
513.63000620
513.62876928
514.63245523
514.60345481
514.62278843
506.10620014
506.12888389
506.11376139
516.71521871
516.69624816
516.70889520
516.03392407
516.02140984
516.02975266
512.71161290
512.72672033
512.71664871
513.30771858
513.32451117
513.31331611
507.54126799
507.53958164
507.54070587
512.21977579
512.22243387
512.22066182
528.53640194
528.55226060
528.54168816
528.45139507
528.46780276
528.45686430
520.32524653
520.34688274
520.33245860
523.11800169
523.12955610
523.12185316
527.49931277
527.53225411
527.51029322
526.64046713
526.66329613
526.64807680
469.84058051
469.86818266
469.84978123
531.16760763
531.18255386
531.17258971
540.87540199
540.84933669
540.86671356
517.27351798
517.25325806
517.26676467
544.39375667
544.39039549
544.39263627
555.05311393
555.03855849
555.04826212
-7451.90816299
-7451.87943084
-7451.89858560
611.08531173
611.11326503
611.09462949
563.67914430
563.65489784
563.67106214
527.19305328
527.17573298
527.18727984
532.09614140
532.09850094
532.09692792
521.36315899
521.34992522
521.35874773
513.58064282
513.57194153
513.57774239
507.93087136
507.90989289
507.92387854
506.52947968
506.50958885
506.52284940
507.75781889
507.73580754
507.75048177
505.85560920
505.83263604
505.84795148
506.14399369
506.11689834
506.13496191
492.42846880
492.46530373
492.44074711
483.43150499
483.43470515
483.43257171
485.23405115
485.22697129
485.23169119
485.45159059
485.45204064
485.45174060
498.27498123
498.27744084
498.27580110
493.35410711
493.38022701
493.36281374
489.42783607
489.44537306
489.43368173
492.99412339
493.00751717
492.99858798
494.19872497
494.21960187
494.20568394
490.83294644
490.85032456
490.83873915
486.56912897
486.57092365
486.56972720
490.41726080
490.41531971
490.41661377
490.21038304
490.20933155
490.21003254
486.80753610
486.82215689
486.81240970
515.95691402
515.96364178
515.95915661
505.61281543
505.63290854
505.61951313
524.60146311
524.58367399
524.59553340
521.88738243
521.87592399
521.88356295
506.83215849
506.85391461
506.83941053
488.32203609
488.33546610
488.32651276
496.80570289
496.84280004
496.81806861
508.01611991
508.01922663
508.01715548
518.81412376
518.79056622
518.80627125
516.41864632
516.42269827
516.41999697
506.15972778
506.16686412
506.16210656
506.25133028
506.25051043
506.25105700
505.63323184
505.60757272
505.62467880
505.44405828
505.46671025
505.45160894
507.16075304
507.16266122
507.16138910
512.08488111
512.08449132
512.08475118
509.17376611
509.14396558
509.16383260
508.82227935
508.79201298
508.81219056
509.33131082
509.30165894
509.32142686
510.02217132
509.99599263
510.01344509
505.17580430
505.16770358
505.17310406
505.16018222
505.15335366
505.15790603
507.02125254
507.01134565
507.01795025
518.55124828
518.52192046
518.54147234
519.78812301
519.76523372
519.78049325
521.79795669
521.79828583
521.79806641
527.31262683
527.30628548
527.31051304
527.98686690
527.97933963
527.98435781
528.08339514
528.07601159
528.08093396
531.24727067
531.25482712
531.24978949
523.13310786
523.14338004
523.13653192
534.14819891
534.13754312
534.14464698
563.85200257
563.84352650
563.84917721
551.55489809
551.55927157
551.55635591
556.92651406
556.93487325
556.92930045
475.73130257
475.76423795
475.74228103
55.57952195
55.59857844
55.58587411