vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 06
18:59:10
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 0.77000000 0.75000000 0.73000000 0.32000000
Auto
1
0.20000000
1
F
F
1
15.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1500.00000000
0.06666667 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.30673344 0.49757394 0.55133784
0.46286231 0.44266853 0.56118670
0.37758716 0.42799561 0.69411118
0.40321675 0.51027822 0.42269035
0.51705216 0.68709804 0.62966876
0.21573270 0.64807427 0.71158515
0.55573035 0.25064356 0.41133567
0.57052677 0.25455257 0.63359474
0.21133959 0.26736215 0.57861146
0.18423277 0.39514154 0.37666901
0.23295319 0.37903286 0.49769767
0.51491368 0.32186892 0.52715197
0.54271834 0.55840825 0.58372247
0.26972323 0.64504370 0.59366556
0.74824182 0.51996893 0.38322895
0.39389802 0.48995697 0.78232598
0.37312891 0.32039485 0.71568863
0.43821648 0.61202656 0.41356312
0.38462545 0.47106472 0.32407494
0.46273418 0.73525159 0.57499226
0.57234790 0.75748996 0.62956944
0.49101422 0.68123991 0.73195522
0.25181504 0.61160290 0.80131877
0.19620156 0.75262805 0.72649642
0.15565112 0.58490844 0.69953738
0.63335957 0.27096650 0.41690634
0.52497476 0.27991333 0.31693301
0.54686166 0.13893642 0.42780054
0.56080073 0.29445397 0.73688520
0.64326809 0.27196419 0.59180357
0.56121013 0.13975917 0.63841903
0.25524242 0.26408534 0.66426100
0.21880010 0.17199467 0.52473012
0.14251344 0.27078576 0.61700671
0.18871077 0.30646118 0.31145257
0.20971251 0.48008615 0.32083947
0.11264837 0.41280864 0.39559011
0.67870986 0.56524448 0.43886555
0.71022848 0.44604453 0.39606536
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
1 2 2
0.00000000 0.00000000 0.00000000
1.00000000 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
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.50000000
0.25000000
0.25000000
0.25000000
0.25000000
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
66
-1
-1
92.00000000
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
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
0.00000004
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
80
50
50
160
100
100
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 0.77000000 0.75000000 0.73000000 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
3
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 12.01100000 14.00100000 16.00000000 1.00000000
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
23.07692308
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
39
5
ion
element
atomtype
Si 1
Si 1
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
N 3
N 3
O 4
O 4
O 4
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
type
atomspertype
element
mass
valence
pseudopotential
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
8C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
2N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
3O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
24H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
15.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1500.00000000
0.06666667 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.30673344 0.49757394 0.55133784
0.46286231 0.44266853 0.56118670
0.37758716 0.42799561 0.69411118
0.40321675 0.51027822 0.42269035
0.51705216 0.68709804 0.62966876
0.21573270 0.64807427 0.71158515
0.55573035 0.25064356 0.41133567
0.57052677 0.25455257 0.63359474
0.21133959 0.26736215 0.57861146
0.18423277 0.39514154 0.37666901
0.23295319 0.37903286 0.49769767
0.51491368 0.32186892 0.52715197
0.54271834 0.55840825 0.58372247
0.26972323 0.64504370 0.59366556
0.74824182 0.51996893 0.38322895
0.39389802 0.48995697 0.78232598
0.37312891 0.32039485 0.71568863
0.43821648 0.61202656 0.41356312
0.38462545 0.47106472 0.32407494
0.46273418 0.73525159 0.57499226
0.57234790 0.75748996 0.62956944
0.49101422 0.68123991 0.73195522
0.25181504 0.61160290 0.80131877
0.19620156 0.75262805 0.72649642
0.15565112 0.58490844 0.69953738
0.63335957 0.27096650 0.41690634
0.52497476 0.27991333 0.31693301
0.54686166 0.13893642 0.42780054
0.56080073 0.29445397 0.73688520
0.64326809 0.27196419 0.59180357
0.56121013 0.13975917 0.63841903
0.25524242 0.26408534 0.66426100
0.21880010 0.17199467 0.52473012
0.14251344 0.27078576 0.61700671
0.18871077 0.30646118 0.31145257
0.20971251 0.48008615 0.32083947
0.11264837 0.41280864 0.39559011
0.67870986 0.56524448 0.43886555
0.71022848 0.44604453 0.39606536
21.59967643
3637.34095814
-6252.81236762
266.78689340
2545.15452263
-2522.51425245
-0.00506398
-596.39730501
3508.37606032
607.52912186
607.53418584
607.53080985
-69.07095801
-69.07891819
-69.07361140
-222.38989348
-222.40232440
-222.39403712
-229.75983036
-229.77142652
-229.76369575
-229.96850880
-229.98010471
-229.97237410
-209.95656118
-209.97443039
-209.96251758
-207.05489225
-207.06653009
-207.05877153
-206.24752264
-206.25911935
-206.25138821
-206.08993027
-206.10152707
-206.09379587
-206.07641858
-206.08801555
-206.08028424
-206.07313131
-206.08472826
-206.07699696
-206.07867038
-206.09026733
-206.08253603
-206.08690501
-206.09850191
-206.09077064
-206.09385935
-206.10545624
-206.09772498