vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 01 15
21:06:08
vinyl-trimethoxy-silane break HC=CH2
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
0.78313714 0.49080648 0.46994383
0.80603845 0.55133937 0.48238819
0.15585438 0.39599243 0.56850459
0.29596656 0.52300542 0.48508527
0.14082403 0.56863070 0.51539210
0.76810543 0.48274833 0.42082963
0.79955382 0.59518828 0.45136231
0.82793121 0.55498991 0.52650071
0.15615806 0.34892569 0.59585112
0.15151249 0.43731420 0.60357665
0.12837156 0.39593336 0.53279954
0.33044620 0.50611786 0.48524030
0.28868545 0.54800088 0.43797354
0.29070398 0.55777002 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
0.26551633 0.46442900 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 HC=CH2
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
0.78313714 0.49080648 0.46994383
0.80603845 0.55133937 0.48238819
0.15585438 0.39599243 0.56850459
0.29596656 0.52300542 0.48508527
0.14082403 0.56863070 0.51539210
0.76810543 0.48274833 0.42082963
0.79955382 0.59518828 0.45136231
0.82793121 0.55498991 0.52650071
0.15615806 0.34892569 0.59585112
0.15151249 0.43731420 0.60357665
0.12837156 0.39593336 0.53279954
0.33044620 0.50611786 0.48524030
0.28868545 0.54800088 0.43797354
0.29070398 0.55777002 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
0.26551633 0.46442900 0.49321149
0.15711401 0.49858765 0.50591290
0.94414687
3206.36327428
-4907.67568750
169.55750495
1690.75319013
-1681.43868334
0.00482823
-330.78352402
2285.23504567
432.96009528
432.95526705
432.95848587
156.21247707
156.22025023
156.21506812
-48.86202397
-48.86925331
-48.86443375
-95.56694895
-95.57274686
-95.56888159
-97.14019826
-97.14599616
-97.14213089
-44.25408540
-44.26054275
-44.25623785
-73.49026292
-73.49919127
-73.49323903
-81.11136027
-81.12100922
-81.11457658
-94.70698508
-94.71988788
-94.71128601
-99.72790432
-99.74013646
-99.73198170
-102.48881136
-102.50171246
-102.49311173
-105.33944377
-105.35152861
-105.34347205
-106.60130860
-106.61370316
-106.60544012
-107.40071993
-107.41211887
-107.40451958
-107.82560692
-107.83842592
-107.82987992
-108.28355897
-108.29632623
-108.28781472
-108.67350161
-108.68643165
-108.67781163
-108.92174470
-108.93468462
-108.92605801
-109.16007990
-109.17300339
-109.16438773
-109.21957219
-109.23248590
-109.22387676
-109.28790784
-109.30078609
-109.29220059
-109.31756963
-109.33047512
-109.32187146
-109.33783721
-109.35074962
-109.34214135
-109.34177462
-109.35469017
-109.34607980
-109.34739497
-109.36030526
-109.35169840
-109.35463160
-109.36754206
-109.35893509
-109.36093380
-109.37384532
-109.36523764
-109.37015077
-109.38306345
-109.37445500
-109.37502050
-109.38793282
-109.37932460
-109.37778720
-109.39069982
-109.38209141
-109.37948403
-109.39239652
-109.38378819
-109.37990369
-109.39281608
-109.38420782
-109.38015222
-109.39306446
-109.38445630
-109.38031225
-109.39322406
-109.38461619
-109.38036552
-109.39327732
-109.38466945
-109.38038378
-109.39329576
-109.38468777
0.94414687
3206.36327428
-5131.13082193
175.79924565
3706.74431400
-3698.37451417
0.01291205
-654.97399550
2285.23504567
-109.38039308
-109.39330513
-109.38469710
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
0.78313714 0.49080648 0.46994383
0.80603845 0.55133937 0.48238819
0.15585438 0.39599243 0.56850459
0.29596656 0.52300542 0.48508527
0.14082403 0.56863070 0.51539210
0.76810543 0.48274833 0.42082963
0.79955382 0.59518828 0.45136231
0.82793121 0.55498991 0.52650071
0.15615806 0.34892569 0.59585112
0.15151249 0.43731420 0.60357665
0.12837156 0.39593336 0.53279954
0.33044620 0.50611786 0.48524030
0.28868545 0.54800088 0.43797354
0.29070398 0.55777002 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
0.26551633 0.46442900 0.49321149
0.15711401 0.49858765 0.50591290
-1.00513259 -5.55927313 -2.50471744
2.39361496 4.41144545 -0.17003858
-1.74011062 -4.07074346 0.36717324
1.49813396 -0.25288875 -0.48229857
-0.74308979 -1.03469050 0.00179633
0.38994696 -1.06306580 -0.42235527
-0.51343707 -0.64210127 0.15342972
0.07157919 0.05257986 -0.11074667
-0.21161824 0.25023282 -0.23954799
0.26243900 -0.40881572 0.10162658
-0.29631761 -0.08394405 0.22593108
-0.14871582 -0.00533728 -0.21561778
0.23387704 -0.28026578 0.03486853
0.00747553 0.18627999 -0.34152971
0.17139942 0.35488286 0.22575827
-0.32828556 -0.17995234 -0.05671016
-0.03724241 0.27069390 0.33962070
-0.01565799 0.25475016 -0.19850629
-0.64853364 1.27400560 2.21244846
-0.96461376 2.94378110 0.79699210
1.62428902 3.58242632 0.28242344
-1.44917064 -0.45092312 0.13414004
-0.45092312 -1.35673429 -0.56726354
0.13414004 -0.56726354 -0.45687708
-109.38039308
-109.39330513
-109.38469710
0.94414687
3412.47492220
-5272.19595093
179.83415018
3706.74341797
-3698.37362008
0.01290115
-713.52102853
2285.23504567
-98.84601549
-98.85891664
-98.85031587
-104.11696801
-104.12987089
-104.12126897
-103.37653952
-103.38913386
-103.38073764
-103.30582023
-103.31772537
-103.30978861
-103.40235734
-103.41523921
-103.40665130
-103.46986367
-103.48151323
-103.47374686
-103.49882197
-103.51056363
-103.50273586
-103.52355710
-103.53582042
-103.52764487
-103.54006859
-103.55211174
-103.54408297
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0.94414687
3412.47492220
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179.95063206
5176.14104782
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0.01195350
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2285.23504567
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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
0.21329276 0.47963713 0.52902271
0.78698628 0.50144747 0.46953367
0.80324020 0.54152020 0.48327386
0.15826351 0.39538243 0.56734122
0.29477161 0.52050961 0.48508960
0.14145110 0.56606644 0.51437332
0.76727978 0.48119950 0.42119972
0.79966893 0.59531511 0.45109517
0.82759091 0.55559350 0.52592289
0.15658009 0.34793957 0.59609626
0.15103599 0.43711172 0.60412163
0.12813241 0.39592049 0.53227944
0.33082229 0.50544182 0.48532441
0.28869747 0.54845021 0.43714973
0.29097961 0.55862604 0.52687636
0.10409145 0.56904408 0.51204854
0.15118717 0.58724615 0.56518309
0.15483733 0.60143046 0.47617503
0.19824758 0.40766265 0.53721439
0.26396515 0.47152979 0.49513394
0.15972601 0.50722894 0.50659414
0.57446847 4.99144688 -0.32725489
-28.71332495 -45.87973581 -19.07981545
28.04356706 46.71032757 16.18645583
-3.40589843 -0.04339425 1.54893649
1.13603534 3.15335578 0.16077942
-0.77496325 4.92395268 1.11315094
1.12402281 0.49106430 2.83560664
0.36107220 -1.12133356 0.84157860
-0.81526870 -0.19902750 -0.80045336
0.49860460 0.10157194 -0.32697142
-0.10927473 -0.77822471 -0.28213564
1.13331952 -0.09125890 0.41642580
-0.82089584 -0.47715731 0.03294356
0.18381904 -0.33460351 0.39257962
0.39588556 -0.25692205 -0.66613206
0.50300769 -0.56367074 -0.12141046
-0.43385321 0.13833744 -0.64202113
-0.42667250 0.29542281 0.17357450
0.42939096 -5.24025956 -0.14188802
-1.55836827 -1.83713494 -0.29697360
2.67532662 -3.98275657 -1.01697537
0.95624852 3.28958627 0.39076134
3.28958627 6.42592944 1.39281982
0.39076134 1.39281982 -0.48937259
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0.94414687
3239.97447901
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0.78382679 0.49271303 0.46987034
0.80553709 0.54958006 0.48254688
0.15628603 0.39588314 0.56829615
0.29575246 0.52255824 0.48508605
0.14093638 0.56817126 0.51520957
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0.15758200 0.50013591 0.50603496
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0.70573277 1.36004993 -1.10531933
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0.29855555 -0.30238756 0.03985783
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