vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 01 15
21:05:44
vinyl-trimethoxy-silane break OCH3
0
Normal
Normal (blocked Davidson)
F
2
2
1
180
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.11000000 0.77000000 0.32000000 0.73000000
Auto
1
0.20000000
1
F
F
1
30.00000000 0.00000000 0.00000000
0.00000000 20.00000000 0.00000000
0.00000000 0.00000000 20.00000000
12000.00000000
0.03333333 0.00000000 0.00000000
0.00000000 0.05000000 0.00000000
0.00000000 0.00000000 0.05000000
0.21490910 0.49304683 0.53506442
0.21724632 0.56009921 0.46994383
0.24014763 0.62063211 0.48238819
0.15585438 0.39599243 0.56850459
0.81951125 0.51001305 0.48508527
0.14082403 0.56863070 0.51539210
0.20221461 0.55204106 0.42082963
0.23366300 0.66448102 0.45136231
0.26204039 0.62428265 0.52650071
0.15615806 0.34892569 0.59585112
0.15151249 0.43731420 0.60357665
0.12837156 0.39593336 0.53279954
0.85399089 0.49312549 0.48524030
0.81223014 0.53500851 0.43797354
0.81424866 0.54477765 0.52633180
0.10461936 0.56947815 0.51218533
0.15124706 0.58659320 0.56436388
0.15486251 0.60081597 0.47665385
0.19929048 0.40458958 0.53187767
0.78906102 0.45143663 0.49321149
0.15711401 0.49858765 0.50591290
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
1 1 1
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.00000000
vinyl-trimethoxy-silane break OCH3
F
normal
400.00000000
644.87300000
0.00001000
38
11
52
-1
-1
54.00000000
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
2
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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
180
-5
2
400.00000000
T
F
0.00100000
0.00000005
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
150
98
98
300
196
196
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 0.77000000 0.32000000 0.73000000
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 12.01100000 1.00000000 16.00000000
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
342.85714286
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
180
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
21
4
ion
element
atomtype
Si 1
C 2
C 2
C 2
C 2
C 2
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
O 4
O 4
O 4
type
atomspertype
element
mass
valence
pseudopotential
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
5C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
12H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
3O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
30.00000000 0.00000000 0.00000000
0.00000000 20.00000000 0.00000000
0.00000000 0.00000000 20.00000000
12000.00000000
0.03333333 0.00000000 0.00000000
0.00000000 0.05000000 0.00000000
0.00000000 0.00000000 0.05000000
0.21490910 0.49304683 0.53506442
0.21724632 0.56009921 0.46994383
0.24014763 0.62063211 0.48238819
0.15585438 0.39599243 0.56850459
0.81951125 0.51001305 0.48508527
0.14082403 0.56863070 0.51539210
0.20221461 0.55204106 0.42082963
0.23366300 0.66448102 0.45136231
0.26204039 0.62428265 0.52650071
0.15615806 0.34892569 0.59585112
0.15151249 0.43731420 0.60357665
0.12837156 0.39593336 0.53279954
0.85399089 0.49312549 0.48524030
0.81223014 0.53500851 0.43797354
0.81424866 0.54477765 0.52633180
0.10461936 0.56947815 0.51218533
0.15124706 0.58659320 0.56436388
0.15486251 0.60081597 0.47665385
0.19929048 0.40458958 0.53187767
0.78906102 0.45143663 0.49321149
0.15711401 0.49858765 0.50591290
0.94414687
3190.47237941
-4891.32808938
170.05299758
1690.75319013
-1681.43868334
-0.01410065
-264.50520513
2285.23504567
500.17168116
500.18578182
500.17638138
203.00207452
202.99916391
203.00110432
-40.02399121
-40.04400249
-40.03066164
-94.59164759
-94.60428080
-94.59585866
-96.38701560
-96.39865396
-96.39089505
-39.96687076
-39.91395965
-39.94923373
-63.65822126
-63.63011347
-63.64885199
-75.75508421
-75.76903611
-75.75973484
-85.71053293
-85.76307965
-85.72804850
-87.15300973
-87.17420744
-87.16007563
-93.65616210
-93.67994480
-93.66408967
-96.97983711
-96.92994495
-96.96320639
-99.10831981
-99.06627562
-99.09430508
-101.42632694
-101.43875056
-101.43046814
-100.90010821
-100.87812849
-100.89278164
-102.32090679
-102.26271852
-102.30151070
-103.34920085
-103.29783000
-103.33207724
-103.09519655
-103.04252150
-103.07763820
-103.34334379
-103.30269064
-103.32979274
-104.48415289
-104.41746883
-104.46192487
-105.00988309
-104.96771697
-104.99582772
-105.87621482
-105.81487724
-105.85576896
-106.27144619
-106.22427466
-106.25572234
-106.90854053
-106.85230191
-106.88979433
-107.50336924
-107.43864119
-107.48179323
-107.66593341
-107.61163662
-107.64783448
-107.77485821
-107.71726073
-107.75565905
-107.92412053
-107.86859355
-107.90561154
-108.02107533
-107.96520317
-108.00245128
-108.02830273
-107.97194798
-108.00951781
-108.05907715
-108.00095097
-108.03970175
-108.07717661
-108.01718635
-108.05717986
-108.08495837
-108.02486225
-108.06492633
-108.08932426
-108.02935648
-108.06933500
-108.09510806
-108.03522673
-108.07514762
-108.10338905
-108.04418127
-108.08365312
-108.11003578
-108.05087509
-108.09031555
-108.11470328
-108.05549965
-108.09496874
-108.11775610
-108.05847140
-108.09799453
-108.11898619
-108.05957132
-108.09918123
-108.11959716
-108.06015415
-108.09978283
-108.11995314
-108.06062226
-108.10017618
-108.12006563
-108.06075029
-108.10029385
-108.12009880
-108.06077135
-108.10032298
-108.12014660
-108.06080521
-108.10036614
-108.12015749
-108.06081526
-108.10037675
0.94414687
3190.47237941
-5109.46619377
175.91150790
3769.20787561
-3760.89884815
-0.05934104
-659.46673393
2285.23504567
-108.12016142
-108.06082038
-108.10038108
30.00000000 0.00000000 0.00000000
0.00000000 20.00000000 0.00000000
0.00000000 0.00000000 20.00000000
12000.00000000
0.03333333 0.00000000 0.00000000
0.00000000 0.05000000 0.00000000
0.00000000 0.00000000 0.05000000
0.21490910 0.49304683 0.53506442
0.21724632 0.56009921 0.46994383
0.24014763 0.62063211 0.48238819
0.15585438 0.39599243 0.56850459
0.81951125 0.51001305 0.48508527
0.14082403 0.56863070 0.51539210
0.20221461 0.55204106 0.42082963
0.23366300 0.66448102 0.45136231
0.26204039 0.62428265 0.52650071
0.15615806 0.34892569 0.59585112
0.15151249 0.43731420 0.60357665
0.12837156 0.39593336 0.53279954
0.85399089 0.49312549 0.48524030
0.81223014 0.53500851 0.43797354
0.81424866 0.54477765 0.52633180
0.10461936 0.56947815 0.51218533
0.15124706 0.58659320 0.56436388
0.15486251 0.60081597 0.47665385
0.19929048 0.40458958 0.53187767
0.78906102 0.45143663 0.49321149
0.15711401 0.49858765 0.50591290
-3.77943721 -2.65286499 -1.28138307
4.53235532 2.63458333 -0.71001548
-1.23382580 -2.87826786 -0.06090590
1.18559901 -0.05774750 -0.58343097
-1.95417879 -2.36251217 0.39487111
-0.47466666 -1.38434039 -0.18612611
-0.28379256 -0.05243968 0.17409778
0.20634194 0.05906651 -0.02787540
-0.32333145 0.26287133 -0.20656429
0.42103316 -0.37871734 0.10107845
-0.26720642 -0.02133187 0.23780205
-0.05532598 0.01168793 -0.11952751
0.46151657 -0.26774663 0.00762399
-0.15547123 0.16663337 -0.45672217
-0.11945672 0.24092404 0.37658976
-0.41216455 -0.21590489 0.01158538
-0.01102507 0.34572137 0.27727581
-0.36468011 0.26539535 -0.02769058
0.72266314 0.90315897 1.07568169
1.76109265 2.21468203 -0.33765199
0.14396077 3.16714908 1.34128745
-0.65963420 -0.84606267 -0.31430825
-0.84606266 -1.29046805 -0.25259345
-0.31430825 -0.25259345 -0.35246870
-108.12016142
-108.06082038
-108.10038108
0.94414687
3342.42679428
-5211.58374637
177.90027973
3769.20629413
-3760.89726776
0.01394960
-707.78150355
2285.23504567
-104.53600739
-104.54995699
-104.54065725
-104.81621674
-104.70862734
-104.78035361
-104.41426892
-104.42885918
-104.41913234
-103.37973906
-103.31850526
-103.35932779
-104.39884202
-104.35638391
-104.38468932
-104.92338040
-104.91098538
-104.91924873
-105.04098994
-105.06471687
-105.04889892
-105.03900033
-105.05890282
-105.04563449
-105.05982353
-105.03246423
-105.05070376
-105.05759017
-105.02512606
-105.04676880
-105.00593541
-104.96153499
-104.99113527
-105.10355105
-105.03785776
-105.08165329
-105.16922992
-105.11510959
-105.15118981
-105.18714683
-105.12855743
-105.16761703
-105.18396949
-105.12436672
-105.16410190
-105.19585296
-105.14105490
-105.17758694
-105.19905319
-105.14244709
-105.18018449
-105.20048393
-105.14010490
-105.18035759
-105.20659893
-105.14417615
-105.18579134
-105.20955728
-105.14723201
-105.18878219
-105.21005118
-105.14765473
-105.18925236
-105.21022192
-105.14774621
-105.18939668
-105.21400610
-105.15054023
-105.19285081
-105.21834974
-105.15391327
-105.19687092
-105.22404463
-105.15905013
-105.20237980
-105.22765258
-105.16333826
-105.20621447
-105.23003358
-105.16585049
-105.20863922
-105.23130958
-105.16702979
-105.20988299
-105.23257315
-105.16860434
-105.21125022
-105.23332201
-105.16939316
-105.21201239
-105.23384015
-105.16989817
-105.21252616
-105.23415451
-105.17020206
-105.21283702
-105.23431593
-105.17033305
-105.21298831
-105.23455562
-105.17053216
-105.21321447
-105.23468950
-105.17067665
-105.21335188
-105.23479587
-105.17079449
-105.21346207
-105.23485944
-105.17084733
-105.21352207
-105.23491426
-105.17090846
-105.21357899
-105.23495244
-105.17094879
-105.21361789
-105.23497097
-105.17096907
-105.21363701
-105.23498625
-105.17097909
-105.21365053
0.94414687
3342.42679428
-5229.10619103
178.91915058
4801.73039570
-4794.11148429
-0.06400935
-691.20884428
2285.23504567
-105.23499586
-105.17098651
-105.21365941
30.00000000 0.00000000 0.00000000
0.00000000 20.00000000 0.00000000
0.00000000 0.00000000 20.00000000
12000.00000000
0.03333333 0.00000000 0.00000000
0.00000000 0.05000000 0.00000000
0.00000000 0.00000000 0.05000000
0.20883143 0.48664777 0.53197355
0.22453475 0.56645417 0.46823118
0.23816353 0.61368935 0.48224128
0.15776093 0.39585314 0.56709728
0.81636876 0.50431436 0.48603775
0.14006072 0.56529149 0.51494314
0.20175825 0.55191457 0.42124958
0.23399482 0.66462350 0.45129507
0.26152044 0.62491673 0.52600245
0.15683512 0.34801217 0.59609493
0.15108280 0.43726274 0.60415026
0.12828259 0.39596155 0.53251122
0.85473305 0.49247965 0.48525869
0.81198013 0.53541045 0.43687187
0.81405656 0.54535879 0.52724018
0.10395656 0.56895736 0.51221328
0.15122933 0.58742713 0.56503271
0.15427607 0.60145614 0.47658706
0.20045259 0.40676812 0.53447236
0.79189301 0.45677874 0.49239703
0.15734551 0.50622723 0.50914826
0.42394713 2.18116930 -0.73907206
-13.01125542 -30.00290165 -10.26179782
13.55148680 30.31071547 8.16302949
-1.11712287 -0.43014634 0.97493852
4.89602824 6.39983873 -0.73189763
-0.56487298 5.81907713 1.16986212
1.49978873 0.64713625 1.77526550
0.18587701 -1.72308603 0.97447328
-0.87506347 -0.17889428 -0.67131614
0.54595154 0.37622365 -0.48426365
0.07120037 -0.70374880 -0.34364482
0.86586178 -0.02708452 0.13180051
-0.67405677 0.08938741 -0.06976645
0.10830230 -0.39544969 0.46676306
0.02374857 -0.37376052 -0.35645059
-0.56066544 -0.39434952 -0.01936329
-0.72749542 0.20209188 -0.71334454
-0.75441940 -0.26613731 0.45994670
-0.18883598 -1.69881221 0.08615391
-4.34644742 -5.72138690 0.67846453
0.64804269 -4.10988205 -0.48978064
0.87835075 1.69506559 -0.07687366
1.69506559 4.68376013 1.11410502
-0.07687366 1.11410502 -0.79759388
-105.23499586
-105.17098651
-105.21365941
0.94414687
3245.04622351
-5163.86465365
177.48472949
4801.72934773
-4794.11043514
-0.05194665
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2285.23504567
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