vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 09 22
12:48:57
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.82000000 0.32000000 0.77000000
Auto
1
0.20000000
1
F
F
1
11.20000000 0.00000000 0.00000000
0.00000000 11.20000000 0.00000000
0.00000000 0.00000000 32.40000000
4064.25600000
0.08928571 0.00000000 0.00000000
0.00000000 0.08928571 0.00000000
0.00000000 0.00000000 0.03086420
0.78179187 0.42284331 0.86732930
0.92942520 0.00233132 0.79419135
0.61803607 0.90364991 0.87482306
0.00661085 0.02383588 0.73641934
0.10919997 0.55502433 0.51788762
0.72434513 0.19945214 0.53177985
0.15565027 0.54290564 0.91495476
0.95462623 0.40807105 0.74183224
0.75940957 0.06946088 0.71296426
0.54946117 0.86064093 0.05327904
0.42249175 0.98400060 0.38603018
0.26663734 0.82982391 0.13954202
0.96737965 0.28059614 0.73200588
0.83365909 0.06989847 0.26705976
0.17292027 0.32491196 0.93353938
0.07723330 0.27615201 0.84655019
0.57116501 0.83583184 0.14468326
0.87705307 0.12906560 0.07692915
0.07962605 0.52618662 0.08398003
0.02325503 0.84120436 0.00006326
0.11994973 0.00892739 0.29887479
0.96820102 0.30097989 0.69413156
0.07894103 0.18411126 0.12377337
0.75400804 0.93141342 0.43639788
0.73443907 0.21336167 0.99681580
0.19589990 0.20027568 0.87889548
0.41309491 0.48848636 0.29994900
0.63642340 0.91846741 0.63373931
0.05841889 0.16248647 0.22569769
0.96918241 0.40349298 0.33702190
0.55195964 0.86018379 0.42556375
0.34525125 0.12120573 0.76415694
0.25419787 0.24004028 0.88026403
0.73662466 0.38911860 0.22205158
0.00083310 0.77832386 0.68582146
0.95292351 0.00194285 0.53566926
0.24188226 0.90826120 0.89272734
0.35666665 0.92073357 0.49315355
0.57722337 0.79332496 0.99706273
0.90914968 0.67688205 0.77983747
0.06425261 0.78754170 0.00911765
0.18952635 0.38681056 0.31048452
0.34207366 0.71667909 0.31879647
0.34392573 0.53668995 0.82626477
0.08148664 0.11177772 0.55129756
0.42380558 0.24099833 0.75598370
0.87476385 0.26264423 0.56617260
0.87972633 0.97151400 0.58423394
0.51120801 0.70707401 0.11582853
0.42899213 0.80320473 0.47852806
0.97773048 0.59687357 0.54765376
0.66310495 0.39031758 0.67299945
0.04012913 0.95985538 0.81128813
0.63982133 0.59324027 0.22324195
0.44612268 0.32715273 0.69532781
0.61686717 0.09248658 0.69501348
0.05293000 0.78111735 0.56357448
0.42466408 0.77478738 0.16118810
0.12958482 0.69207555 0.93704626
0.06241317 0.43193284 0.79977972
0.55588939 0.87692387 0.43744080
0.46434195 0.67450273 0.53795107
0.29951226 0.35373313 0.06605695
0.28509613 0.30988391 0.00559581
0.39476940 0.60491442 0.25537166
0.67496911 0.31136894 0.36081150
0.59094912 0.65890278 0.91287442
0.18957409 0.14786603 0.97763211
0.06594227 0.62221477 0.33049672
0.68822209 0.62689123 0.15462552
0.54647275 0.60939995 0.07564497
0.85325443 0.40497974 0.72689273
0.83929870 0.46925192 0.16948595
0.18955241 0.78444730 0.78875941
0.91876322 0.61324134 0.86763924
0.16994093 0.51643342 0.89598375
0.87527850 0.94733538 0.85750241
0.19976719 0.03394781 0.08984993
0.36565024 0.15455837 0.53616829
0.61865892 0.30581611 0.86352360
0.59393335 0.78397911 0.85905769
0.33627921 0.27242905 0.65620030
0.53135298 0.08427552 0.24231312
0.18660824 0.56750989 0.28775394
0.20102913 0.33956527 0.30670021
0.32948439 0.81284319 0.59241083
0.77731255 0.90061821 0.75832174
0.57199595 0.55276625 0.25069245
0.75024095 0.90441934 0.32596641
0.60034939 0.49978410 0.19720715
0.81852294 0.77360162 0.97134800
0.84477333 0.36185212 0.30665262
0.41501343 0.17656200 0.80031373
0.02121331 0.94956074 0.63875758
0.89401474 0.05803320 0.82234200
0.27157884 0.67999138 0.35389261
0.77615455 0.05110397 0.69181594
0.48978861 0.28546638 0.80732087
0.11034798 0.05249249 0.82025438
0.33300238 0.72222926 0.97272010
0.55104454 0.10322182 0.78676406
0.36475594 0.26495661 0.01677866
0.00247395 0.90704410 0.76897804
0.84190337 0.77556969 0.00657119
0.94418211 0.12744786 0.66184936
0.08601632 0.37058110 0.49634777
0.73218420 0.56313620 0.85579089
0.75575642 0.12666893 0.91972076
0.59519381 0.26665403 0.60075452
0.87423235 0.07569743 0.00361447
0.68509967 0.63306467 0.53640545
0.27834076 0.88267343 0.52426426
0.99908279 0.14734077 0.71170444
0.58505289 0.21366636 0.30056819
0.32067792 0.05027271 0.67807450
0.62163308 0.31824837 0.59077197
0.85640963 0.21439174 0.45247238
0.11778093 0.95600939 0.34060492
0.32194744 0.29001480 0.23726279
0.16410242 0.16535068 0.35970602
0.37285580 0.51899382 0.41856721
0.61470757 0.02735366 0.30683513
0.17222224 0.32322804 0.09037385
0.66157461 0.99876523 0.71953428
0.58303154 0.87701832 0.06487331
0.87207244 0.58913562 0.74394714
0.51981510 0.29222485 0.36977468
0.28699485 0.56408825 0.90565185
0.47342980 0.57717014 0.55805810
0.67874990 0.29196470 0.08286083
0.54620716 0.79320473 0.00846291
0.88384364 0.01822849 0.14846296
0.36158935 0.55297897 0.05448985
0.56470835 0.91603163 0.16827477
0.06403040 0.19861526 0.55428976
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
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
2 2 1
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.50000000 0.50000000 0.00000000
0.25000000
0.25000000
0.25000000
0.25000000
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
392
-1
-1
648.00000000
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 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
60
-5
2
400.00000000
T
F
0.00000000
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
56
56
160
112
112
320
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
2
0.00001000
0
1.11000000 0.73000000 0.82000000 0.32000000 0.77000000
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 10.81100000 1.00000000 12.01100000
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
18.06336000
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
60
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
135
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
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
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
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
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
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
O 2
O 2
O 2
O 2
O 2
B 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
C 5
C 5
type
atomspertype
element
mass
valence
pseudopotential
35Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
80O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
17H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
2C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
11.20000000 0.00000000 0.00000000
0.00000000 11.20000000 0.00000000
0.00000000 0.00000000 32.40000000
4064.25600000
0.08928571 0.00000000 0.00000000
0.00000000 0.08928571 0.00000000
0.00000000 0.00000000 0.03086420
0.78179187 0.42284331 0.86732930
0.92942520 0.00233132 0.79419135
0.61803607 0.90364991 0.87482306
0.00661085 0.02383588 0.73641934
0.10919997 0.55502433 0.51788762
0.72434513 0.19945214 0.53177985
0.15565027 0.54290564 0.91495476
0.95462623 0.40807105 0.74183224
0.75940957 0.06946088 0.71296426
0.54946117 0.86064093 0.05327904
0.42249175 0.98400060 0.38603018
0.26663734 0.82982391 0.13954202
0.96737965 0.28059614 0.73200588
0.83365909 0.06989847 0.26705976
0.17292027 0.32491196 0.93353938
0.07723330 0.27615201 0.84655019
0.57116501 0.83583184 0.14468326
0.87705307 0.12906560 0.07692915
0.07962605 0.52618662 0.08398003
0.02325503 0.84120436 0.00006326
0.11994973 0.00892739 0.29887479
0.96820102 0.30097989 0.69413156
0.07894103 0.18411126 0.12377337
0.75400804 0.93141342 0.43639788
0.73443907 0.21336167 0.99681580
0.19589990 0.20027568 0.87889548
0.41309491 0.48848636 0.29994900
0.63642340 0.91846741 0.63373931
0.05841889 0.16248647 0.22569769
0.96918241 0.40349298 0.33702190
0.55195964 0.86018379 0.42556375
0.34525125 0.12120573 0.76415694
0.25419787 0.24004028 0.88026403
0.73662466 0.38911860 0.22205158
0.00083310 0.77832386 0.68582146
0.95292351 0.00194285 0.53566926
0.24188226 0.90826120 0.89272734
0.35666665 0.92073357 0.49315355
0.57722337 0.79332496 0.99706273
0.90914968 0.67688205 0.77983747
0.06425261 0.78754170 0.00911765
0.18952635 0.38681056 0.31048452
0.34207366 0.71667909 0.31879647
0.34392573 0.53668995 0.82626477
0.08148664 0.11177772 0.55129756
0.42380558 0.24099833 0.75598370
0.87476385 0.26264423 0.56617260
0.87972633 0.97151400 0.58423394
0.51120801 0.70707401 0.11582853
0.42899213 0.80320473 0.47852806
0.97773048 0.59687357 0.54765376
0.66310495 0.39031758 0.67299945
0.04012913 0.95985538 0.81128813
0.63982133 0.59324027 0.22324195
0.44612268 0.32715273 0.69532781
0.61686717 0.09248658 0.69501348
0.05293000 0.78111735 0.56357448
0.42466408 0.77478738 0.16118810
0.12958482 0.69207555 0.93704626
0.06241317 0.43193284 0.79977972
0.55588939 0.87692387 0.43744080
0.46434195 0.67450273 0.53795107
0.29951226 0.35373313 0.06605695
0.28509613 0.30988391 0.00559581
0.39476940 0.60491442 0.25537166
0.67496911 0.31136894 0.36081150
0.59094912 0.65890278 0.91287442
0.18957409 0.14786603 0.97763211
0.06594227 0.62221477 0.33049672
0.68822209 0.62689123 0.15462552
0.54647275 0.60939995 0.07564497
0.85325443 0.40497974 0.72689273
0.83929870 0.46925192 0.16948595
0.18955241 0.78444730 0.78875941
0.91876322 0.61324134 0.86763924
0.16994093 0.51643342 0.89598375
0.87527850 0.94733538 0.85750241
0.19976719 0.03394781 0.08984993
0.36565024 0.15455837 0.53616829
0.61865892 0.30581611 0.86352360
0.59393335 0.78397911 0.85905769
0.33627921 0.27242905 0.65620030
0.53135298 0.08427552 0.24231312
0.18660824 0.56750989 0.28775394
0.20102913 0.33956527 0.30670021
0.32948439 0.81284319 0.59241083
0.77731255 0.90061821 0.75832174
0.57199595 0.55276625 0.25069245
0.75024095 0.90441934 0.32596641
0.60034939 0.49978410 0.19720715
0.81852294 0.77360162 0.97134800
0.84477333 0.36185212 0.30665262
0.41501343 0.17656200 0.80031373
0.02121331 0.94956074 0.63875758
0.89401474 0.05803320 0.82234200
0.27157884 0.67999138 0.35389261
0.77615455 0.05110397 0.69181594
0.48978861 0.28546638 0.80732087
0.11034798 0.05249249 0.82025438
0.33300238 0.72222926 0.97272010
0.55104454 0.10322182 0.78676406
0.36475594 0.26495661 0.01677866
0.00247395 0.90704410 0.76897804
0.84190337 0.77556969 0.00657119
0.94418211 0.12744786 0.66184936
0.08601632 0.37058110 0.49634777
0.73218420 0.56313620 0.85579089
0.75575642 0.12666893 0.91972076
0.59519381 0.26665403 0.60075452
0.87423235 0.07569743 0.00361447
0.68509967 0.63306467 0.53640545
0.27834076 0.88267343 0.52426426
0.99908279 0.14734077 0.71170444
0.58505289 0.21366636 0.30056819
0.32067792 0.05027271 0.67807450
0.62163308 0.31824837 0.59077197
0.85640963 0.21439174 0.45247238
0.11778093 0.95600939 0.34060492
0.32194744 0.29001480 0.23726279
0.16410242 0.16535068 0.35970602
0.37285580 0.51899382 0.41856721
0.61470757 0.02735366 0.30683513
0.17222224 0.32322804 0.09037385
0.66157461 0.99876523 0.71953428
0.58303154 0.87701832 0.06487331
0.87207244 0.58913562 0.74394714
0.51981510 0.29222485 0.36977468
0.28699485 0.56408825 0.90565185
0.47342980 0.57717014 0.55805810
0.67874990 0.29196470 0.08286083
0.54620716 0.79320473 0.00846291
0.88384364 0.01822849 0.14846296
0.36158935 0.55297897 0.05448985
0.56470835 0.91603163 0.16827477
0.06403040 0.19861526 0.55428976
359.16747114
2935.05168468
-35995.86272624
1874.58519994
31105.11356243
-30633.67676583
-0.01357804
-2408.91711072
38765.91630275
6001.36404010
6001.37761814
6001.36856611
1099.38298972
1099.37827772
1099.38141905
254.68925129
254.65453188
254.67767815
202.46900280
202.53813102
202.49204554
200.26672670
200.33648122
200.28997821
-421.38814138
-421.38284879
-421.38637718
-34444.59124510
-34444.59829259
-34444.59359426
-9383.40330128
-9383.42203182
-9383.40954480
716.70254295
716.69844200
716.70117596
112.83598936
112.84168305
112.83788726
-101.93453238
-101.88519681
-101.91808719
-7.91739983
-7.95902199
-7.93127388
10.37595751
10.35723589
10.36971697
38.54898341
38.59343918
38.56380200
42.83972490
42.88448980
42.85464653
-54.39420209
-54.48118663
-54.42319694
-37.08532200
-37.13042678
-37.10035692
-37.89455105
-37.79743542
-37.86217917
-64.72661734
-64.74470182
-64.73264550
-75.63428859
-75.52072519
-75.59643412
-119.74664544
-119.79968109
-119.76432399
-285.21919181
-285.09190067
-285.17676143
-316.78296028
-316.76060139
-316.77550732
-317.59186148
-317.61057432
-317.59809909
-310.20726937
-310.24405549
-310.21953141
-310.37081631
-310.42053037
-310.38738766
-282.29792379
-282.30553174
-282.30045977
-282.41468261
-282.41798327
-282.41578283
-285.81220686
-285.83633034
-285.82024802
-285.09155856
-285.30857656
-285.16389789
-236.65776927
-236.70086495
-236.67213449
-221.50940428
-221.40202886
-221.47361247
-211.32868862
-211.31604398
-211.32447374
-179.62305344
-179.61885715
-179.62165468
-179.12734684
-179.12414906
-179.12628091
-174.40820112
-174.51527628
-174.44389284
-169.86275977
-169.63371190
-169.78641048
-167.50682115
-167.59581647
-167.53648626
-209.95724727
-209.93929989
-209.95126481
-12274.94816802
-12274.97327076
-12274.95653560
-248.37581208
-248.42328102
-248.39163506
-339.08573320
-339.07754769
-339.08300470
-694.82907497
-694.78642369
-694.81485788
-372.69315988
-372.58833271
-372.65821749
-252.31277989
-252.01954362
-252.21503447
-424.04753196
-423.74149330
-423.94551907
-399.48249394
-399.23598015
-399.40032268
-13101.95694033
-13101.85992000
-13101.92460022
-6859.14039740
-6858.93768516
-6859.07282666
-411.86943920
-411.67448520
-411.80445454
-1712.45042782
-1712.48673071
-1712.46252878
-1567.74756166
-1567.72629595
-1567.74047309
-1714.16647318
-1714.02439118
-1714.11911251
-1503.46910442
-1503.44936704
-1503.46252529
-1385.04479777
-1384.86183341
-1384.98380965
****************
****************
****************
****************
****************
****************
****************
****************
****************
-160094.53866970
-160094.55177453
-160094.54303798
359.16747114
2935.05168468
-37689.82370339
1986.54231989
****************
****************
0.01338350
-438185.03365302
38765.91630275
-431413.14339664
-431413.15678014
-431413.14785781