vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 01 15
21:05:42
vinyl-trimethoxy-silane break H in 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
0.29596656 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
0.82126967 0.49889983 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 H in 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
0.29596656 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
0.82126967 0.49889983 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
4608.30871049
-6304.26684759
171.12196223
1690.75319013
-1681.43868334
-0.00529489
-262.71247217
2285.23504567
507.93975741
507.94505230
507.94152238
204.53643000
204.51417721
204.52901240
-36.09036852
-36.03675924
-36.07249876
-91.25800379
-91.26475295
-91.26025351
-93.52811034
-93.53392986
-93.53005018
-40.28565072
-40.25140887
-40.27423677
-65.92425638
-65.88997970
-65.91283082
-74.07817985
-74.08566773
-74.08067581
-86.48652870
-86.51799942
-86.49701894
-91.96882435
-92.00371642
-91.98045504
-94.91368211
-94.94503402
-94.92413275
-96.08228835
-96.10728961
-96.09062210
-99.60002794
-99.62347235
-99.60784274
-101.44310465
-101.46180131
-101.44933687
-102.36859271
-102.38472245
-102.37396929
-103.24547091
-103.25968690
-103.25020957
-103.69225478
-103.70689531
-103.69713496
-104.13739309
-104.15186333
-104.14221650
-104.49854437
-104.51285645
-104.50331506
-104.67107837
-104.68565419
-104.67593697
-104.74801000
-104.76248460
-104.75283487
-104.78244841
-104.79673489
-104.78721057
-104.80810630
-104.82233812
-104.81285024
-104.81297077
-104.82728614
-104.81774256
-104.81034734
-104.82474213
-104.81514560
-104.81616719
-104.83052321
-104.82095253
-104.82495644
-104.83933544
-104.82974944
-104.83516434
-104.84955762
-104.83996210
-104.84282401
-104.85719563
-104.84761455
-104.84974821
-104.86410559
-104.85453401
-104.85426978
-104.86863250
-104.85905736
-104.85633890
-104.87070367
-104.86112716
-104.85728724
-104.87165101
-104.86207517
-104.85789022
-104.87225164
-104.86267736
-104.85805170
-104.87241222
-104.86283854
-104.85817113
-104.87253148
-104.86295792
-104.85824966
-104.87261031
-104.86303654
-104.85827015
-104.87263102
-104.86305711
-104.85828096
-104.87264185
-104.86306793
-104.85829500
-104.87265582
-104.86308194
0.94414687
4608.30871049
-6528.02779095
176.54148515
3850.17495565
-3841.84618482
0.01436085
-656.20302653
2285.23504567
-104.85829762
-104.87265847
-104.86308457
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
0.82126967 0.49889983 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
-1.41028926 -4.39489998 -3.36657201
2.26134078 3.67892607 0.29622531
-1.93607243 -1.82312433 -0.16409823
1.29185977 -0.21360212 -0.69644515
-3.15271566 -3.15058320 0.80272141
-0.40611830 -1.22423810 -0.19145458
-0.34473983 0.01040789 0.18404504
0.61343809 -0.01100308 -0.34820192
-0.85052382 0.77822197 -0.09798481
0.32416051 -0.40897546 0.13088637
-0.30500555 -0.09018235 0.21224373
-0.12888542 -0.01512267 -0.10657124
-0.00179783 -0.00003821 0.00032605
1.27667561 -0.40969881 -0.93182972
1.29071604 -0.39202916 0.61813200
-0.41693327 -0.19872844 0.03284585
-0.01615807 0.33593370 0.27311012
-0.40932449 0.25459238 -0.01371313
-0.31680664 1.19094997 2.18471495
2.63455041 3.03138816 0.13816897
0.00262937 3.05180581 1.04345098
-0.26144979 -0.94682190 -0.15270594
-0.94682190 -0.86196232 -0.48744765
-0.15270594 -0.48744765 -0.42999389
-104.85829762
-104.87265847
-104.86308457
0.94414687
4791.82338292
-6647.72929340
179.22908240
3850.17447290
-3841.84570185
0.00591878
-717.36371336
2285.23504567
-99.52665907
-99.53257785
-99.52863200
-101.48713683
-101.49322392
-101.48916586
-101.42799572
-101.44726681
-101.43441942
-101.39024452
-101.41358384
-101.39802430
-101.57386049
-101.60404896
-101.58392331
-101.64914380
-101.67496459
-101.65775073
-101.67825568
-101.69954273
-101.68535136
-101.70948023
-101.73667338
-101.71854461
-101.73074474
-101.75694287
-101.73947745
-101.75090756
-101.77558778
-101.75913430
-101.75925464
-101.78427116
-101.76759348
-101.76760102
-101.79270771
-101.77596992
-101.77622454
-101.80117412
-101.78454107
-101.78047823
-101.80525393
-101.78873680
-101.78360301
-101.80831569
-101.79184057
-101.78525048
-101.80994218
-101.79348105
-101.78637045
-101.81104959
-101.79459683
-101.78704665
-101.81170692
-101.79526674
-101.78739473
-101.81206410
-101.79561785
-101.78761444
-101.81229619
-101.79584169
-101.78771909
-101.81240161
-101.79594660
-101.78775817
-101.81243621
-101.79598418
-101.78779603
-101.81247385
-101.79602197
-101.78781666
-101.81249502
-101.79604278
0.94414687
4791.82338292
-6675.08497909
180.45398242
5066.38607184
-5058.98874011
0.02467866
-692.58141088
2285.23504567
-101.78782170
-101.81250036
-101.79604792
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
0.21264123 0.48244575 0.52694380
0.22088276 0.56897327 0.47065836
0.23703425 0.61623449 0.48199236
0.15793180 0.39547719 0.56682467
0.29089671 0.51540580 0.48702154
0.14017096 0.56567768 0.51493029
0.20166024 0.55206617 0.42127357
0.23464946 0.66445448 0.45052240
0.26067267 0.62615982 0.52626436
0.15667934 0.34793919 0.59616684
0.15102201 0.43709667 0.60408861
0.12816430 0.39589688 0.53254248
0.82126678 0.49889974 0.48524109
0.29073846 0.54701263 0.43572584
0.29277957 0.55682439 0.52782282
0.10394889 0.56899879 0.51226456
0.15122108 0.58740352 0.56502266
0.15420428 0.60143008 0.47662077
0.19878103 0.40746231 0.53714749
0.26975292 0.47174111 0.49354477
0.15711824 0.50594901 0.50842984
-2.29543858 5.18001692 -0.37800333
-13.18279682 -25.67467459 -7.74049873
12.67152559 26.09947925 5.63967787
-2.53191515 -0.08302552 1.87074897
9.30196331 17.45696414 -3.42606608
-0.22603695 4.56604900 1.14302660
0.89074677 1.11082255 1.73081284
0.36464246 -0.87757367 0.49057486
-0.97443181 0.17921772 -0.36050384
0.50555454 0.22969613 -0.47262532
-0.07592880 -0.81867594 -0.42137379
0.88647643 -0.05740182 0.12877046
-0.00127955 0.00086405 -0.00059801
1.29706512 -1.59332760 0.87043567
1.37591225 -1.23093552 -0.11560434
-0.55966149 -0.32132038 0.00953711
-0.62656708 0.20957882 -0.64100868
-0.70548761 -0.04075059 0.34305689
1.00902088 -3.31919881 -0.66282452
-8.35649948 -16.62107847 2.14873464
1.23313596 -4.39472567 -0.15626928
2.50288725 2.51988613 -0.58319937
2.51988613 5.75422909 0.47669013
-0.58319937 0.47669013 -0.71452069
-101.78782170
-101.81250036
-101.79604792
0.94414687
4682.42334248
-6604.65591564
178.74819708
5066.38416113
-5058.98682670
-0.00437586
-656.41433260
2285.23504567
-106.32655757
-106.32218171
-106.32509895
-106.12062235
-106.13284358
-106.12469609
-106.31240743
-106.28216624
-106.30232703
-106.34513547
-106.32139486
-106.33722193
-106.23638703
-106.18794282
-106.22023896
-106.24470362
-106.21133119
-106.23357947
-106.26149634
-106.21563817
-106.24621028
-106.27359377
-106.22762068
-106.25826941
-106.28461775
-106.23801593
-106.26908381
-106.29148377
-106.24503112
-106.27599956
-106.29759412
-106.25124839
-106.28214554
-106.30114355
-106.25482112
-106.28570274
-106.30665892
-106.26040026
-106.29123937
-106.30893151
-106.26263039
-106.29349780
-106.31021479
-106.26391680
-106.29478213
-106.31152843
-106.26526401
-106.29610696
-106.31229602
-106.26602690
-106.29687298
-106.31274380
-106.26647227
-106.29731996
-106.31301132
-106.26673642
-106.29758636
-106.31317375
-106.26689237
-106.29774662
-106.31323841
-106.26695938
-106.29781207
-106.31328133
-106.26700503
-106.29785589
-106.31330431
-106.26702691
-106.29787851
-106.31331749
-106.26703967
-106.29789155
-106.31333345
-106.26705631
-106.29790774
0.94414687
4682.42334248
-6592.37010875
178.03873550
4216.33506080
-4208.33979722
-0.04627725
-668.53348657
2285.23504567
-106.31333847
-106.26706122
-106.29791272
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
0.21389280 0.48829617 0.53142533
0.21887592 0.56407594 0.47026403
0.23875243 0.61866141 0.48221081
0.15678534 0.39576154 0.56775177
0.29369461 0.51959980 0.48595297
0.14053137 0.56730736 0.51518515
0.20196618 0.55205231 0.42102857
0.23410506 0.66446913 0.45098592
0.26142747 0.62512387 0.52639479
0.15639166 0.34848361 0.59599260
0.15129269 0.43721672 0.60380607
0.12827868 0.39591701 0.53268434
0.82126837 0.49889979 0.48524065
0.28960546 0.54755802 0.43696628
0.29163411 0.55734626 0.52699997
0.10431890 0.56926333 0.51222083
0.15123542 0.58695633 0.56465910
0.15456754 0.60109117 0.47663903
0.19906218 0.40587694 0.53423923
0.26741487 0.46770578 0.49336084
0.15711590 0.50188650 0.50704082
-1.71416758 -0.93471057 -2.59173673
-1.97114780 -3.79422498 -1.52189164
1.93352300 5.24668681 1.02223539
-0.16016745 0.00176699 0.39136242
-1.26162729 0.79631164 -0.22083410
0.02841750 0.63143639 0.40884007
0.23017133 0.46514382 1.05397185
0.56114085 -0.53442458 0.01938481
-1.03899183 0.49421261 -0.35278780
0.41554365 -0.11158836 -0.14345600
-0.23166055 -0.45307971 -0.09058328
0.33520281 -0.02780227 0.01596589
-0.00115625 0.00048877 -0.00024183
1.45514967 -1.09521303 0.14037859
1.30435475 -0.79743910 0.17525542
-0.45799273 -0.25491567 0.02091954
-0.30420613 0.25136264 -0.22699580
-0.54087295 0.08290133 0.16822133
0.47983017 0.09799596 0.89842597
0.81844805 -0.52400166 0.15750010
0.12020878 0.45909295 0.67606578
0.41760678 -0.06960715 -0.34583355
-0.06960715 0.71783241 0.00292867
-0.34583355 0.00292867 -0.77711387
-106.31333847
-106.26706122
-106.29791272
0.94414687
4750.57701601
-6621.71429515
179.66945624
4216.33427340
-4208.33900970
0.00693885
-705.12061669
2285.23504567
-102.40704450
-102.41398335
-102.40935745
-103.85983953
-103.86564115
-103.86177340
-103.80844926
-103.81428702
-103.81039518
-103.88060037
-103.88665980
-103.88262018
-104.00584056
-104.01323440
-104.00830517
-104.05654719
-104.06512804
-104.05940747
-104.08103437
-104.08950054
-104.08385643
-104.10640959
-104.11456597
-104.10912838
-104.11462622
-104.12283533
-104.11736259
-104.12104928
-104.12943606
-104.12384488
-104.12546570
-104.13384923
-104.12826021
-104.13145496
-104.13978229
-104.13423074
-104.13440359
-104.14277645
-104.13719454
-104.13608009
-104.14447964
-104.13887994
-104.13737112
-104.14576811
-104.14017012
-104.13801561
-104.14640615
-104.14081246
-104.13852992
-104.14692196
-104.14132726
-104.13877757
-104.14717325
-104.14157613
-104.13891571
-104.14731048
-104.14171396
-104.13898520
-104.14737876
-104.14178305
-104.13901950
-104.14741409
-104.14181770