vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 01 15
21:04:53
vinyl-trimethoxy-silane molecule
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
0.29596656 0.52300542 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
0.33044620 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 molecule
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
0.29596656 0.52300542 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
0.33044620 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
4776.85207379
-6462.64541866
172.21416648
1690.75319013
-1681.43868334
-0.02346793
-265.85099140
2285.23504567
516.04006162
516.06352955
516.04788427
204.55302518
204.55915733
204.55506923
-40.70573969
-40.74031962
-40.71726633
-95.20216026
-95.20827857
-95.20419970
-96.88806353
-96.89424401
-96.89012369
-38.29714709
-38.30615335
-38.30014918
-69.43217669
-69.44076169
-69.43503836
-75.87675211
-75.89619871
-75.88323431
-90.13830318
-90.15588478
-90.14416371
-94.53723871
-94.51937679
-94.53128474
-97.96369996
-97.91607408
-97.94782467
-99.95549108
-99.91267625
-99.94121947
-99.00168157
-98.94871188
-98.98402500
-99.00596015
-98.97156677
-98.99449569
-99.57749451
-99.59503298
-99.58334067
-99.86149593
-99.87681733
-99.86660306
-100.17693938
-100.20015130
-100.18467669
-100.50713671
-100.53016062
-100.51481135
-103.95163328
-103.92340752
-103.94222469
-105.28405497
-105.24567030
-105.27126008
-106.23757290
-106.19352675
-106.22289085
-106.72777424
-106.71422347
-106.72325732
-107.06410598
-107.08426300
-107.07082499
-106.81142086
-106.83812562
-106.82032245
-106.75390774
-106.78075206
-106.76285585
-107.07787408
-107.10130533
-107.08568449
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-107.80643390
-107.79560701
-107.96502140
-107.98508102
-107.97170794
-108.15138167
-108.17282712
-108.15853016
-108.60954403
-108.62588316
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-108.83060905
-108.90734567
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-109.01780185
-109.00608301
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-109.04920890
-109.03721981
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-109.08508267
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-109.18186554
-109.16973576
-109.20652355
-109.22470393
-109.21258368
-109.21848171
-109.23651925
-109.22449422
-109.21890167
-109.23713309
-109.22497881
-109.21948852
-109.23786962
-109.22561556
-109.22437235
-109.24273857
-109.23049442
-109.23111183
-109.24947997
-109.23723454
-109.23835193
-109.25673646
-109.24448011
-109.24359263
-109.26198526
-109.24972351
-109.24881372
-109.26719164
-109.25493969
-109.25266645
-109.27100632
-109.25877974
-109.25412041
-109.27244940
-109.26023007
-109.25477239
-109.27310070
-109.26088183
-109.25527311
-109.27360729
-109.26138450
-109.25545115
-109.27378963
-109.26156397
-109.25554224
-109.27388218
-109.26165555
-109.25562289
-109.27396247
-109.26173608
-109.25566797
-109.27400830
-109.26178142
-109.25568969
-109.27403040
-109.26180326
-109.25570084
-109.27404047
-109.26181405
0.94414687
4776.85207379
-6702.79117150
177.76346315
3947.00249289
-3938.72797055
0.01833951
-655.55212632
2285.23504567
-109.25570649
-109.27404599
-109.26181966
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
0.29596656 0.52300542 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
0.33044620 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
-0.86074001 -5.16061304 -4.43383752
2.47125697 4.90204973 0.38093826
-2.43322096 -1.94481184 -0.25613188
1.24920980 -0.36778909 -0.65980476
0.57046079 -2.07558114 0.24749772
-0.52660123 -1.24518833 -0.15208565
-0.33597359 -0.13734225 0.28374830
0.42788269 0.02078635 -0.28449436
-0.81773543 0.75966573 -0.27500855
0.29602502 -0.39534265 0.14178061
-0.33006681 -0.11090705 0.19156369
-0.12735715 -0.01700728 -0.09732159
0.33288945 -0.50909810 0.14356448
0.39213501 -0.11938863 -0.12566082
0.64483084 -0.28696758 0.00657296
-0.42624700 -0.24139137 0.05335985
-0.02655555 0.34426099 0.22469431
-0.36687499 0.19433457 -0.01904630
-0.48173307 1.30633744 2.43575048
0.26921721 2.00508343 1.03837391
0.07919802 3.07891011 1.15554685
0.15127027 -0.85190822 -0.13321823
-0.85190821 -0.51269567 -0.68772207
-0.13321823 -0.68772207 -0.72564153
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-109.27404599
-109.26181966
0.94414687
4922.15912539
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179.84809027
3947.02036608
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0.01204570
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2285.23504567
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0.94414687
4922.15912539
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181.28276866
5123.27644224
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0.01159581
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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
0.21352495 0.48059875 0.52436942
0.22122032 0.57192360 0.47086270
0.23623480 0.61594097 0.48177037
0.15786322 0.39510527 0.56691305
0.29688391 0.51799884 0.48568227
0.13997721 0.56562714 0.51502525
0.20167433 0.55170977 0.42151407
0.23435107 0.66453116 0.45067607
0.26072540 0.62611506 0.52583735
0.15663409 0.34797207 0.59619311
0.15098171 0.43704668 0.60403873
0.12816676 0.39589234 0.53256479
0.33098152 0.50488985 0.48558660
0.28931604 0.54771290 0.43767043
0.29174093 0.55707782 0.52634765
0.10393392 0.56889588 0.51231404
0.15120436 0.58742360 0.56490587
0.15427254 0.60128473 0.47660791
0.19851581 0.40774064 0.53775302
0.26594926 0.46926553 0.49571619
0.15724137 0.50601439 0.50870023
0.54091366 5.75713978 -3.78284861
-21.69884407 -41.11951900 -11.03279927
20.98624530 42.03427668 10.24830246
-2.78891585 0.23388543 2.08190028
-0.59673950 3.73872547 -0.13709951
0.13980161 4.61886355 1.04376366
1.13657584 1.13029189 2.14983252
0.28023263 -0.78607221 0.33331524
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0.50220100 0.05065911 -0.38658408
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1.31528153 -1.26220139 0.05938165
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0.99067034 -0.82767310 -0.74335333
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0.85540410 -3.44206463 0.26496424
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1.43381102 -4.68902780 -0.02797888
1.81684557 2.13186750 -0.07843038
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12000.00000000
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0.15122936 0.58693745 0.56458857
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0.26569580 0.46643402 0.49424983
0.15716681 0.50166646 0.50706841
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