vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 08
18:34:28
CH4 + Si-CH2-Si on Si slat_V4
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.11000000 0.73000000 0.77000000 0.32000000 0.99000000
Auto
1
0.20000000
1
F
F
1
7.66310000 0.00000000 0.00000000
0.00000000 25.32620000 0.00000000
0.00000000 0.00000000 10.83726000
2103.26511137
0.13049549 0.00000000 0.00000000
0.00000000 0.03948480 0.00000000
0.00000000 0.00000000 0.09227425
0.01477911 0.46508492 0.06403021
0.00297656 0.54061027 0.44109463
0.24927465 0.46485408 0.20003241
0.24901085 0.54448633 0.31488643
0.00000000 0.23711251 0.43249270
0.25000000 0.23711251 0.31750730
0.00000000 0.31002987 0.06310984
0.25000000 0.31002987 0.18689016
0.00000000 0.38653400 0.43672229
0.25000000 0.38653400 0.31327771
0.00766700 0.46287303 0.55895451
0.00362220 0.54573170 0.94142932
0.25340878 0.46601139 0.69114946
0.24657477 0.54548999 0.81337977
0.25000000 0.23711251 0.81750730
0.00000000 0.31002987 0.56310984
0.25000000 0.31002987 0.68689016
0.00000000 0.38653400 0.93672229
0.25000000 0.38653400 0.81327771
0.48742537 0.46303212 0.06762574
0.50522648 0.54402118 0.43244110
0.75311055 0.46313948 0.18972925
0.75769582 0.53955881 0.31159647
0.50000000 0.23711251 0.43249270
0.75000000 0.23711251 0.31750730
0.50000000 0.31002987 0.06310984
0.75000000 0.31002987 0.18689016
0.50000000 0.38653400 0.43672229
0.75000000 0.38653400 0.31327771
0.49396721 0.46553239 0.55291879
0.48697473 0.54348287 0.94681273
0.74745997 0.46118240 0.66852695
0.74558066 0.52448081 0.83387697
0.50000000 0.23711251 0.93249270
0.75000000 0.23711251 0.81750730
0.75000000 0.31002987 0.68689016
0.50000000 0.38653400 0.93672229
0.75000000 0.38653400 0.81327771
0.27139273 0.66617742 0.73333478
0.51528076 0.66550382 0.50157123
0.23974799 0.60167811 0.72588737
0.52181768 0.60140479 0.51162677
0.98179668 0.59236003 0.53593442
0.22374797 0.59835140 0.22959934
0.00495881 0.60292400 0.01503193
0.76080528 0.59296716 0.21192184
0.48289631 0.59384006 0.04768086
0.74330412 0.46308420 0.90475406
0.00000000 0.16456315 0.44151598
0.23500548 0.16466496 0.31046265
0.25558400 0.16448054 0.81808343
0.50383659 0.16470738 0.41877263
0.75820013 0.16478039 0.30268521
0.50697292 0.16514823 0.90971379
0.75000000 0.16484064 0.80016097
0.31308724 0.69101077 0.57444179
0.51905504 0.83744389 0.46703354
0.37787475 0.84002366 0.45094046
0.20102024 0.67934300 0.51638623
0.57868230 0.87607143 0.44922891
0.31752465 0.73449680 0.57670991
0.57595187 0.80796627 0.40477239
0.54420938 0.82596105 0.56303753
0.06776971 0.59439197 0.60321233
0.30316949 0.60276147 0.15832490
0.94033086 0.60440755 0.09346111
0.73394514 0.62677093 0.25247425
0.58738285 0.59511410 0.10205532
0.75686050 0.46407812 0.99673253
0.88213921 0.15009306 0.44590758
0.35018967 0.14986439 0.30641013
0.13857194 0.15100327 0.82101169
0.38650891 0.15142575 0.41920157
0.64169348 0.15085194 0.30292065
0.39023758 0.15140486 0.90854855
0.86801628 0.15237607 0.79432648
0.47586407 0.68376222 0.84746101
0.52391132 0.68873708 0.31698047
0.05571023 0.70250523 0.80530143
0.73248511 0.69866712 0.57774939
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
2 1 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 1.00000000 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 0.00000000 0.50000000
0.50000000 0.00000000 0.50000000
0.25000000
0.25000000
0.25000000
0.25000000
CH4 + Si-CH2-Si on Si slat_V4
F
normal
400.00000000
644.87300000
0.00001000
38
11
196
-1
-1
305.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -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 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 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 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
0.00000001
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
40
126
54
80
252
108
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 0.73000000 0.77000000 0.32000000 0.99000000
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 16.00000000 12.01100000 1.00000000 35.45300000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 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
15.77448834
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
80
5
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 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
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
Cl 5
Cl 5
Cl 5
Cl 5
type
atomspertype
element
mass
valence
pseudopotential
40Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
15O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
2C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
19H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
4Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000
7.66310000 0.00000000 0.00000000
0.00000000 25.32620000 0.00000000
0.00000000 0.00000000 10.83726000
2103.26511137
0.13049549 0.00000000 0.00000000
0.00000000 0.03948480 0.00000000
0.00000000 0.00000000 0.09227425
0.01477911 0.46508492 0.06403021
0.00297656 0.54061027 0.44109463
0.24927465 0.46485408 0.20003241
0.24901085 0.54448633 0.31488643
0.00000000 0.23711251 0.43249270
0.25000000 0.23711251 0.31750730
0.00000000 0.31002987 0.06310984
0.25000000 0.31002987 0.18689016
0.00000000 0.38653400 0.43672229
0.25000000 0.38653400 0.31327771
0.00766700 0.46287303 0.55895451
0.00362220 0.54573170 0.94142932
0.25340878 0.46601139 0.69114946
0.24657477 0.54548999 0.81337977
0.25000000 0.23711251 0.81750730
0.00000000 0.31002987 0.56310984
0.25000000 0.31002987 0.68689016
0.00000000 0.38653400 0.93672229
0.25000000 0.38653400 0.81327771
0.48742537 0.46303212 0.06762574
0.50522648 0.54402118 0.43244110
0.75311055 0.46313948 0.18972925
0.75769582 0.53955881 0.31159647
0.50000000 0.23711251 0.43249270
0.75000000 0.23711251 0.31750730
0.50000000 0.31002987 0.06310984
0.75000000 0.31002987 0.18689016
0.50000000 0.38653400 0.43672229
0.75000000 0.38653400 0.31327771
0.49396721 0.46553239 0.55291879
0.48697473 0.54348287 0.94681273
0.74745997 0.46118240 0.66852695
0.74558066 0.52448081 0.83387697
0.50000000 0.23711251 0.93249270
0.75000000 0.23711251 0.81750730
0.75000000 0.31002987 0.68689016
0.50000000 0.38653400 0.93672229
0.75000000 0.38653400 0.81327771
0.27139273 0.66617742 0.73333478
0.51528076 0.66550382 0.50157123
0.23974799 0.60167811 0.72588737
0.52181768 0.60140479 0.51162677
0.98179668 0.59236003 0.53593442
0.22374797 0.59835140 0.22959934
0.00495881 0.60292400 0.01503193
0.76080528 0.59296716 0.21192184
0.48289631 0.59384006 0.04768086
0.74330412 0.46308420 0.90475406
0.00000000 0.16456315 0.44151598
0.23500548 0.16466496 0.31046265
0.25558400 0.16448054 0.81808343
0.50383659 0.16470738 0.41877263
0.75820013 0.16478039 0.30268521
0.50697292 0.16514823 0.90971379
0.75000000 0.16484064 0.80016097
0.31308724 0.69101077 0.57444179
0.51905504 0.83744389 0.46703354
0.37787475 0.84002366 0.45094046
0.20102024 0.67934300 0.51638623
0.57868230 0.87607143 0.44922891
0.31752465 0.73449680 0.57670991
0.57595187 0.80796627 0.40477239
0.54420938 0.82596105 0.56303753
0.06776971 0.59439197 0.60321233
0.30316949 0.60276147 0.15832490
0.94033086 0.60440755 0.09346111
0.73394514 0.62677093 0.25247425
0.58738285 0.59511410 0.10205532
0.75686050 0.46407812 0.99673253
0.88213921 0.15009306 0.44590758
0.35018967 0.14986439 0.30641013
0.13857194 0.15100327 0.82101169
0.38650891 0.15142575 0.41920157
0.64169348 0.15085194 0.30292065
0.39023758 0.15140486 0.90854855
0.86801628 0.15237607 0.79432648
0.47586407 0.68376222 0.84746101
0.52391132 0.68873708 0.31698047
0.05571023 0.70250523 0.80530143
0.73248511 0.69866712 0.57774939
T T T
T T T
T T T
T T T
F F F
F F F
F F F
F F F
F F F
F F F
T T T
T T T
T T T
T T T
F F F
F F F
F F F
F F F
F F F
T T T
T T T
T T T
T T T
F F F
F F F
F F F
F F F
F F F
F F F
T T T
T T T
T T T
T T T
F F F
F F F
F F F
F F F
F F F
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
-3.00000000 0.00000000 0.00010000 0.00010000
129.36048887
18994.82175139
-30566.08121076
196.06557046
10281.88698126
-9606.89819581
0.00510505
-421.67351292
12776.79412037
1784.28109792
1784.27599287
1784.27939624
-149.90341830
-149.92670886
-149.91118182
-438.98930962
-438.95350275
-438.97737400
-451.92894327
-451.88549994
-451.91446216
-452.44634766
-452.40261579
-452.43177037
-418.74843961
-418.75655843
-418.75114589
-418.71400162
-418.68431057
-418.70410461
-418.00411315
-418.03166962
-418.01329864
-417.87058504
-417.84008272
-417.86041760
-417.72669377
-417.72785483
-417.72708079
-417.72299529
-417.71242159
-417.71947072
-417.72678697
-417.71599435
-417.72318943
-417.72721996
-417.71818868
-417.72420953
-417.72955234
-417.71904007
-417.72604825
-417.73020190
-417.72045417
-417.72695266
-417.73158129
-417.72203034
-417.72839764
-417.73293969
-417.72335214
-417.72974384
-417.73398635
-417.72450176
-417.73082482
-417.73465679
-417.72507142
-417.73146167
-417.73558094
-417.72600976
-417.73239055
-417.73603620
-417.72644287
-417.73283842
-417.73618631
-417.72662064
-417.73299775
-417.73635921
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-417.73316926
-417.73648810
-417.72689851
-417.73329157
-417.73655712
-417.72697405
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-417.73657622
-417.72699237
-417.73338161
129.36048887
18994.82175139
-31153.59703246
233.08082611
29253.05963151
-28585.85249007
-0.00958390
-2065.39429788
12776.79412037
-417.73658605
-417.72700215
-417.73339142
7.66310000 0.00000000 0.00000000
0.00000000 25.32620000 0.00000000
0.00000000 0.00000000 10.83726000
2103.26511137
0.13049549 0.00000000 0.00000000
0.00000000 0.03948480 0.00000000
0.00000000 0.00000000 0.09227425
0.01477911 0.46508492 0.06403021
0.00297656 0.54061027 0.44109463
0.24927465 0.46485408 0.20003241
0.24901085 0.54448633 0.31488643
0.00000000 0.23711251 0.43249270
0.25000000 0.23711251 0.31750730
0.00000000 0.31002987 0.06310984
0.25000000 0.31002987 0.18689016
0.00000000 0.38653400 0.43672229
0.25000000 0.38653400 0.31327771
0.00766700 0.46287303 0.55895451
0.00362220 0.54573170 0.94142932
0.25340878 0.46601139 0.69114946
0.24657477 0.54548999 0.81337977
0.25000000 0.23711251 0.81750730
0.00000000 0.31002987 0.56310984
0.25000000 0.31002987 0.68689016
0.00000000 0.38653400 0.93672229
0.25000000 0.38653400 0.81327771
0.48742537 0.46303212 0.06762574
0.50522648 0.54402118 0.43244110
0.75311055 0.46313948 0.18972925
0.75769582 0.53955881 0.31159647
0.50000000 0.23711251 0.43249270
0.75000000 0.23711251 0.31750730
0.50000000 0.31002987 0.06310984
0.75000000 0.31002987 0.18689016
0.50000000 0.38653400 0.43672229
0.75000000 0.38653400 0.31327771
0.49396721 0.46553239 0.55291879
0.48697473 0.54348287 0.94681273
0.74745997 0.46118240 0.66852695
0.74558066 0.52448081 0.83387697
0.50000000 0.23711251 0.93249270
0.75000000 0.23711251 0.81750730
0.75000000 0.31002987 0.68689016
0.50000000 0.38653400 0.93672229
0.75000000 0.38653400 0.81327771
0.27139273 0.66617742 0.73333478
0.51528076 0.66550382 0.50157123
0.23974799 0.60167811 0.72588737
0.52181768 0.60140479 0.51162677
0.98179668 0.59236003 0.53593442
0.22374797 0.59835140 0.22959934
0.00495881 0.60292400 0.01503193
0.76080528 0.59296716 0.21192184
0.48289631 0.59384006 0.04768086
0.74330412 0.46308420 0.90475406
0.00000000 0.16456315 0.44151598
0.23500548 0.16466496 0.31046265
0.25558400 0.16448054 0.81808343
0.50383659 0.16470738 0.41877263
0.75820013 0.16478039 0.30268521
0.50697292 0.16514823 0.90971379
0.75000000 0.16484064 0.80016097
0.31308724 0.69101077 0.57444179
0.51905504 0.83744389 0.46703354
0.37787475 0.84002366 0.45094046
0.20102024 0.67934300 0.51638623
0.57868230 0.87607143 0.44922891
0.31752465 0.73449680 0.57670991
0.57595187 0.80796627 0.40477239
0.54420938 0.82596105 0.56303753
0.06776971 0.59439197 0.60321233
0.30316949 0.60276147 0.15832490
0.94033086 0.60440755 0.09346111
0.73394514 0.62677093 0.25247425
0.58738285 0.59511410 0.10205532
0.75686050 0.46407812 0.99673253
0.88213921 0.15009306 0.44590758
0.35018967 0.14986439 0.30641013
0.13857194 0.15100327 0.82101169
0.38650891 0.15142575 0.41920157
0.64169348 0.15085194 0.30292065
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