vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 11 23
12:38:39
AM40, Si-O-Si, 4 OH, 2 OCH3, 1 H*
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
0.73000000 1.11000000 0.77000000 0.32000000
Auto
1
0.20000000
1
F
F
1
1
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1000.00000000
0.10000000 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.58336765 0.39726102 0.53071955
0.47147211 0.67343248 0.48379897
0.56324361 0.59364008 0.75825240
0.76462148 0.63766343 0.53952351
0.28923605 0.35230118 0.57888299
0.37986404 0.49694419 0.33108803
0.43007307 0.20220782 0.36033368
0.42054654 0.36255230 0.45032179
0.59535752 0.57556734 0.57796123
0.77912006 0.77915933 0.58816353
0.24616615 0.46986727 0.26796778
0.70598004 0.84250198 0.53803839
0.87967273 0.81513742 0.56583610
0.76245492 0.78257263 0.69583610
0.25125125 0.37771274 0.20994214
0.17053426 0.45966727 0.34579784
0.21962321 0.55273311 0.20220795
0.45045517 0.62512832 0.39338614
0.92482027 0.59292150 0.52753312
0.26481748 0.25144935 0.59584204
0.53076948 0.17537983 0.34732149
0.46899641 0.63764076 0.77264656
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
2 2 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 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 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.50000000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
AM40, Si-O-Si, 4 OH, 2 OCH3, 1 H*
F
normal
400.00000000
644.87300000
0.00001000
38
11
48
-1
-1
69.00000000
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
1
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
-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
0.00100000
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
50
50
50
100
100
100
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
0.73000000 1.11000000 0.77000000 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
16.00000000 28.08500000 12.01100000 1.00000000
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
27.27272727
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
22
4
ion
element
atomtype
O 1
O 1
O 1
O 1
O 1
O 1
O 1
Si 2
Si 2
C 3
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
7O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
2C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
11H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1000.00000000
0.10000000 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.58336765 0.39726102 0.53071955
0.47147211 0.67343248 0.48379897
0.56324361 0.59364008 0.75825240
0.76462148 0.63766343 0.53952351
0.28923605 0.35230118 0.57888299
0.37986404 0.49694419 0.33108803
0.43007307 0.20220782 0.36033368
0.42054654 0.36255230 0.45032179
0.59535752 0.57556734 0.57796123
0.77912006 0.77915933 0.58816353
0.24616615 0.46986727 0.26796778
0.70598004 0.84250198 0.53803839
0.87967273 0.81513742 0.56583610
0.76245492 0.78257263 0.69583610
0.25125125 0.37771274 0.20994214
0.17053426 0.45966727 0.34579784
0.21962321 0.55273311 0.20220795
0.45045517 0.62512832 0.39338614
0.92482027 0.59292150 0.52753312
0.26481748 0.25144935 0.59584204
0.53076948 0.17537983 0.34732149
0.46899641 0.63764076 0.77264656
17.03032456
1289.81980643
-4297.65557825
224.47858784
2842.61233202
-2821.25293027
-0.01099804
-394.07015649
3663.49327176
524.44465955
524.45565759
524.44832556
-1.27555710
-1.25710134
-1.26940518
-125.47232976
-125.41980306
-125.45482086
-130.22873404
-130.17268429
-130.21005079
-130.33678867
-130.28073290
-130.31810341
-119.10601073
-119.05028256
-119.08743467
-118.36574612
-118.31012832
-118.34720685
-118.02077091
-117.96528730
-118.00227637
-117.94435709
-117.88898437
-117.92589952
-117.93244109
-117.87712033
-117.91400083
-117.93501711
-117.87972484
-117.91658636
-117.93738557
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-117.94210812
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-117.95227053
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-117.95252526
-117.89728644
-117.93411232
-117.95260882
-117.89737134
-117.93419633
-117.95262802
-117.89739100
-117.93421568
17.03032456
1289.81980643
-4515.60710808
236.39611876
5046.87530990
-5026.44639191
-0.05523677
-829.45872939
3663.49327176
-117.95263475
-117.89739798
-117.93422249
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1000.00000000
0.10000000 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.58336765 0.39726102 0.53071955
0.47147211 0.67343248 0.48379897
0.56324361 0.59364008 0.75825240
0.76462148 0.63766343 0.53952351
0.28923605 0.35230118 0.57888299
0.37986404 0.49694419 0.33108803
0.43007307 0.20220782 0.36033368
0.42054654 0.36255230 0.45032179
0.59535752 0.57556734 0.57796123
0.77912006 0.77915933 0.58816353
0.24616615 0.46986727 0.26796778
0.70598004 0.84250198 0.53803839
0.87967273 0.81513742 0.56583610
0.76245492 0.78257263 0.69583610
0.25125125 0.37771274 0.20994214
0.17053426 0.45966727 0.34579784
0.21962321 0.55273311 0.20220795
0.45045517 0.62512832 0.39338614
0.92482027 0.59292150 0.52753312
0.26481748 0.25144935 0.59584204
0.53076948 0.17537983 0.34732149
0.46899641 0.63764076 0.77264656
-2.79000937 2.63485859 -0.99817549
2.53231493 -2.10868608 1.04923203
-1.56985428 0.83700324 -2.91846660
-1.59531814 -0.18759574 0.84348576
1.78114474 -2.28187093 -2.23653455
-0.49499247 -3.07840365 1.16084469
2.25676484 2.32629657 1.45455869
0.27377402 -0.63680921 0.46394434
-1.24690982 0.34149396 0.01038580
-0.34843669 -0.63568553 -0.06299724
0.84376921 0.09027663 0.48208772
-0.27285567 0.09112688 -0.22964221
0.26295708 -0.29413714 -0.19801245
-0.02069889 -0.03382264 0.31289617
0.12332104 -0.26535913 -0.20053948
-0.23513115 0.06242373 0.28738389
0.23398632 0.30515567 -0.04506623
0.07176234 0.64441134 1.59214518
-0.39185095 -0.07721785 -0.00210351
0.77038811 2.60209895 -0.56799856
-2.58033173 0.84074875 0.40583979
2.39620652 -1.17630641 -0.60326773
-44.59324558 1.75109732 0.28103004
1.75109731 -41.19576122 0.23902358
0.28103005 0.23902359 -38.87054507
-118.38526828
-118.33003152
-118.36685603
17.03032456
1617.36703868
-4775.55595998
238.86493459
5046.86611607
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3663.49327176
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17.03032456
1617.36703868
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241.09057765
6220.49942730
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3663.49327176
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10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1000.00000000
0.10000000 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.56990790 0.40997228 0.52590409
0.48368867 0.66325962 0.48886074
0.55567022 0.59767801 0.74417294
0.75692524 0.63675842 0.54359271
0.29782876 0.34129283 0.56809335
0.37747606 0.48209315 0.33668825
0.44096030 0.21343049 0.36735086
0.42186730 0.35948016 0.45255998
0.58934210 0.57721480 0.57801133
0.77743911 0.77609261 0.58785961
0.25023672 0.47030279 0.27029350
0.70466371 0.84294160 0.53693054
0.88094130 0.81371842 0.56488084
0.76235506 0.78240946 0.69734559
0.25184618 0.37643258 0.20897468
0.16939992 0.45996842 0.34718426
0.22075202 0.55420526 0.20199054
0.45080137 0.62823713 0.40106707
0.92292988 0.59254898 0.52752297
0.26853404 0.26400257 0.59310186
0.51832127 0.17943583 0.34927937
0.48055635 0.63196595 0.76973624
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0.09788037 0.57934861 -0.01737783
7.76537906 -3.46149874 -4.19013794
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4.13041976 7.64190190 -3.79217055
0.38745925 -0.89515793 1.00785255
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0.26643329 -0.12116446 -0.07189964
0.63170770 -0.69432245 0.12577422
-0.17401883 0.31368265 0.14694489
-0.99136101 -1.06272412 -0.04630428
0.12590792 -0.25932333 0.10743160
-0.60150783 -0.78671466 -0.06980209
0.01977054 0.01474750 -0.17343812
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0.27409660 0.11167850 -0.37914096
0.83068188 -0.14208969 0.58341925
0.10949866 -0.12638110 0.69581660
-0.12759569 -0.19682318 -0.02236584
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7.15905018 -2.95370494 -1.59011395
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-8.96946525 -12.19004306 -1.31805818
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