vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 03
05:01:48
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
0.90785419 0.05911993 0.15944240
0.51995323 0.67496286 0.92824783
0.43201301 0.95260471 0.03283791
0.84721295 0.96177044 0.93435881
0.74673342 0.49951428 0.22393468
0.18465339 0.54100521 0.70585027
0.86069218 0.44596090 0.32429856
0.73880608 0.16420021 0.43906650
0.82534536 0.94832620 0.90268583
0.96878010 0.07169784 0.61694068
0.34684459 0.73105120 0.44815102
0.98348117 0.62608538 0.66093479
0.95103447 0.27973159 0.81414167
0.40177429 0.34212910 0.43787071
0.58726021 0.80810263 0.39690336
0.24016623 0.83979849 0.41243467
0.47914254 0.87027700 0.69952256
0.60591658 0.36509812 0.10590751
0.26152225 0.13113595 0.19126902
0.08539084 0.65832936 0.86540701
0.82967812 0.82132269 0.01122056
0.90983232 0.26053812 0.50611738
0.70632960 0.14399405 0.27328355
0.44380719 0.28805183 0.66924535
0.24658283 0.53108879 0.17230476
0.71978944 0.96163114 0.68231367
0.79544900 0.15680495 0.52477312
0.80762227 0.31363764 0.40905530
0.87117631 0.27770429 0.49625405
0.85458845 0.29568384 0.11402370
0.37238078 0.54584044 0.00547703
0.05790409 0.81474896 0.93884308
0.74200828 0.33409485 0.41510848
0.46685717 0.40232216 0.50197657
0.90959251 0.96729764 0.94615191
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
0.90785419 0.05911993 0.15944240
0.51995323 0.67496286 0.92824783
0.43201301 0.95260471 0.03283791
0.84721295 0.96177044 0.93435881
0.74673342 0.49951428 0.22393468
0.18465339 0.54100521 0.70585027
0.86069218 0.44596090 0.32429856
0.73880608 0.16420021 0.43906650
0.82534536 0.94832620 0.90268583
0.96878010 0.07169784 0.61694068
0.34684459 0.73105120 0.44815102
0.98348117 0.62608538 0.66093479
0.95103447 0.27973159 0.81414167
0.40177429 0.34212910 0.43787071
0.58726021 0.80810263 0.39690336
0.24016623 0.83979849 0.41243467
0.47914254 0.87027700 0.69952256
0.60591658 0.36509812 0.10590751
0.26152225 0.13113595 0.19126902
0.08539084 0.65832936 0.86540701
0.82967812 0.82132269 0.01122056
0.90983232 0.26053812 0.50611738
0.70632960 0.14399405 0.27328355
0.44380719 0.28805183 0.66924535
0.24658283 0.53108879 0.17230476
0.71978944 0.96163114 0.68231367
0.79544900 0.15680495 0.52477312
0.80762227 0.31363764 0.40905530
0.87117631 0.27770429 0.49625405
0.85458845 0.29568384 0.11402370
0.37238078 0.54584044 0.00547703
0.05790409 0.81474896 0.93884308
0.74200828 0.33409485 0.41510848
0.46685717 0.40232216 0.50197657
0.90959251 0.96729764 0.94615191
24.76344702
-51.85291895
-2222.90343565
-297.23247951
3170.77583059
-2609.60722799
0.00978574
-217.83223736
3755.32434067
1551.44510457
1551.43531883
1551.44184266
826.95156814
826.96002039
826.95438555
633.68110250
633.71732615
633.69317705
606.71516527
606.71619977
606.71551010
605.54406988
605.54162446
605.54325474
670.69791788
670.68398212
670.69327263
689.78353909
689.77675559
689.78127793
613.48579889
613.48163560
613.48441113
764.88695875
764.84808676
764.87400142
741.53626549
741.51995304
741.53082801
735.21483950
735.24194726
735.22387542
731.88267829
731.89798044
731.88777901
735.33056241
735.32411883
735.32841455
741.58935691
741.59335614
741.59068998
702.06576007
702.06417748
702.06523254
691.48165324
691.49849380
691.48726676
694.71580335
694.64477124
694.69212598
660.56375403
660.55431255
660.56060687
658.46242107
658.43595072
658.45359762
645.94732150
645.97856779
645.95773693
652.30122249
652.34715264
652.31653254
654.68110664
654.71304492
654.69175274
653.38868990
653.43103793
653.40280591
649.92717522
649.93435873
649.92956972
663.51503013
663.50768637
663.51258221
676.84025530
676.85621495
676.84557518
700.42415256
700.44573875
700.43134796
710.83859069
710.85856292
710.84524810
717.21574637
717.24813559
717.22654278
720.92360244
720.93577487
720.92765992
736.39506595
736.39557982
736.39523724
736.67108909
736.67091778
736.67103199
736.49669807
736.49606817
736.49648810
736.03895798
736.05608853
736.04466816
737.63675345
737.63589170
737.63646620
739.57929691
739.58954517
739.58271300
762.38770658
762.34095072
762.37212130
770.48204053
770.42409917
770.46272674
766.56993563
766.51828826
766.55271984
765.63190771
765.58101516
765.61494353
765.47017253
765.41822821
765.45285776
765.12670051
765.07313045
765.10884382
766.00135464
765.94995672
765.98422200
763.76103458
763.70478389
763.74228435
764.47928410
764.41366708
764.45741176
766.26484826
766.24180350
766.25716668
764.56971322
764.60258709
764.58067118
763.03521796
763.04467537
763.03837043
762.24921404
762.25659586
762.25167465
762.51741603
762.52849166
762.52110790
791.05240620
791.03122857
791.04534699
780.73563144
780.73663195
780.73596494
779.94341476
779.93136043
779.93939665
779.08491602
779.06488040
779.07823748
776.36170032
776.34543993
776.35628019
790.59041389
790.58445796
790.58842858
788.34953952
788.34405682
788.34771195
785.89722610
785.88961651
785.89468957
784.78015561
784.76725014
784.77585379
785.32628997
785.31591497
785.32283163
781.10519073
781.12704340
781.11247496
780.63602529
780.62349555
780.63184871
780.41138621
780.40603904
780.40960382
780.45441600
780.44961010
780.45281404
779.15261016
779.14575977
779.15032669
756.56135914
756.56359685
756.56210505
754.43043610
754.40871519
754.42319580
754.91017943
754.91767424
754.91267770
753.97247995
754.00771736
753.98422576
753.50045487
753.53884852
753.51325275
755.26083536
755.25616558
755.25927877
754.89465595
754.89322358
754.89417849
755.95028213
755.95725730
755.95260718
759.34035914
759.35998304
759.34690044
763.81273238
763.83585304
763.82043926
757.08951544
757.12036760
757.09979949
756.87615714
756.89900667
756.88377365
757.80282969
757.83001741
757.81189226
757.58353516
757.61637248
757.59448093
757.57477915
757.60769407
757.58575079
753.73921921
753.77943749
753.75262531
754.48790357
754.48737598
754.48772770
754.33883134
754.36551182
754.34772483
755.68314683
755.67724078
755.68117815
758.32886486
758.33332801
758.33035258
751.58377822
751.55449510
751.57401718
754.12312841
754.09863734
754.11496472
753.84807304
753.82397665
753.84004091
754.02641186
754.00074417
754.01785596
753.93263893
753.91183809
753.92570531
754.02038414
754.00525604
754.01534144
754.10695542
754.08973766
754.10121617
754.08982953
754.07315186
754.08427030
754.55102128
754.51498372
754.53900876
755.55654699
755.51273494
755.54194297
760.89369532
760.86731530
760.88490198
755.42963904
755.39382229
755.41770013
754.17245511
754.12844564
754.15778529
754.00651201
753.99291351
754.00197918
753.59490537
753.56239506
753.58406860
753.35709755
753.30790046
753.34069852
754.10106431
754.04911510
754.08374791
755.99579738
755.95450021
755.98203166
761.32491725
761.27815582
761.30933011
767.10164630
767.06624721
767.08984660
795.09876044
795.09816469
795.09856185
776.06014790
776.04295006
776.05441529
765.86747872
765.87670264
765.87055336
762.69443955
762.70155076
762.69680996
762.84984102
762.85854961
762.85274388
768.62791297
768.62801321
768.62794638
779.99540850
780.01003362
780.00028354
779.70695655
779.72193283
779.71194864
778.29464264
778.30977172
778.29968567
777.17219842
777.18809711
777.17749798
773.45235627
773.41537758
773.44003004
772.30066636
772.30759004
772.30297425
773.82896104
773.84241255
773.83344488
773.34685678
773.37055880
773.35475745
770.48897194
770.48875169
770.48889852
768.83057684
768.87754216
768.84623195
773.22226612
773.23687752
773.22713658
782.73368895
782.72700005
782.73145932
793.39426473
793.38232637
793.39028528
792.21475101
792.19872350
792.20940851
788.39414567
788.42002762
788.40277298
787.53709229
787.55028356
787.54148938
785.13202812
785.13792554
785.13399393
786.06573969
786.09465272
786.07537737
784.55467975
784.57491337
784.56142429
793.97601789
793.98747310
793.97983629
789.02819285
789.01575784
789.02404784
786.28619633
786.26439527
786.27892931
788.10294872
788.08368910
788.09652885
367.36193875
367.34552772
367.35646841
801.94433358
801.91800842
801.93555853
783.20767750
783.21479674
783.21005058
767.71177583
767.69307797
767.70554321
764.17800128
764.17878427
764.17826227
765.39498216
765.39849022
765.39615151
767.12331179
767.11887372
767.12183243
766.74758683
766.74381562
766.74632976
769.61582238
769.62177666
769.61780714
770.60593512
770.60260253
770.60482426
771.21731347
771.21944629
771.21802441
774.44258199
774.44029030
774.44181809
774.55155452
774.54135809
774.54815571
774.10165030
774.10314985
774.10215015
774.23670048
774.23727365
774.23689154
772.30080790
772.28766591
772.29642724
771.59378439
771.59358438
771.59371772
771.60486180
771.60136744
771.60369701
768.77053901
768.79751314
768.77953039
768.79305698
768.77508728
768.78706708
769.87703346
769.86634937
769.87347210
774.09632900
774.08688375
774.09318058
772.55866020
772.54287278
772.55339773
770.01351850
770.02025279
770.01576327
769.93175604
769.92651609
769.93000939
771.39810144
771.37755893
771.39125393