vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 08 05
19:50:55
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
95
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
0.75000000 0.32000000 0.77000000 1.11000000 0.73000000
Auto
1
0.20000000
1
F
F
1
20.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
4500.00000000
0.05000000 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
0.00000000 0.00000000 0.06666667
0.73860706 0.49861171 0.52726695
0.75381840 0.53239295 0.58427995
0.77763578 0.51142187 0.48332231
0.27182420 0.71851121 0.68546427
0.19622228 0.70704696 0.62218837
0.20946862 0.63992124 0.71878659
0.36691563 0.79439550 0.42273426
0.27783403 0.78640815 0.42583962
0.32439216 0.79792624 0.52735398
0.18148135 0.36350938 0.68985333
0.26250520 0.32485180 0.65703407
0.24698288 0.44223748 0.66813206
0.33126941 0.17091801 0.47155878
0.25095200 0.19552886 0.51789449
0.26275958 0.19681396 0.39951757
0.17531327 0.69678233 0.45999191
0.19642054 0.62308274 0.37217087
0.15305109 0.58255446 0.46748969
0.15588940 0.43580211 0.37806511
0.22317402 0.39948847 0.30924288
0.17180076 0.32023208 0.36495943
0.33309914 0.49351536 0.40682257
0.34918030 0.47552286 0.52103507
0.30876985 0.48906783 0.47274921
0.23436213 0.67044109 0.66085325
0.32439860 0.76715173 0.46047100
0.22500681 0.37799275 0.64742196
0.28638152 0.21262843 0.46413244
0.19240499 0.62865451 0.44513992
0.19582754 0.38590070 0.37140941
0.25324837 0.38878903 0.46967188
0.27423727 0.60093889 0.49968388
0.26568380 0.60208997 0.61007388
0.33202983 0.67306523 0.46570617
0.20253100 0.38200140 0.55719698
0.30651666 0.30370800 0.46832662
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
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
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
63
-1
-1
87.00000000
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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
95
-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
98
80
80
196
160
160
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
0.75000000 0.32000000 0.77000000 1.11000000 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
3
4
-1
T
F
F
F
F
F
3
-1
F
14.00100000 1.00000000 12.01100000 28.08500000 16.00000000
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
75.00000000
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
95
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
36
5
ion
element
atomtype
N 1
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
C 3
C 3
C 3
C 3
C 3
C 3
C 3
Si 4
Si 4
O 5
O 5
O 5
O 5
type
atomspertype
element
mass
valence
pseudopotential
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
22H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
7C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
20.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
4500.00000000
0.05000000 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
0.00000000 0.00000000 0.06666667
0.73860706 0.49861171 0.52726695
0.75381840 0.53239295 0.58427995
0.77763578 0.51142187 0.48332231
0.27182420 0.71851121 0.68546427
0.19622228 0.70704696 0.62218837
0.20946862 0.63992124 0.71878659
0.36691563 0.79439550 0.42273426
0.27783403 0.78640815 0.42583962
0.32439216 0.79792624 0.52735398
0.18148135 0.36350938 0.68985333
0.26250520 0.32485180 0.65703407
0.24698288 0.44223748 0.66813206
0.33126941 0.17091801 0.47155878
0.25095200 0.19552886 0.51789449
0.26275958 0.19681396 0.39951757
0.17531327 0.69678233 0.45999191
0.19642054 0.62308274 0.37217087
0.15305109 0.58255446 0.46748969
0.15588940 0.43580211 0.37806511
0.22317402 0.39948847 0.30924288
0.17180076 0.32023208 0.36495943
0.33309914 0.49351536 0.40682257
0.34918030 0.47552286 0.52103507
0.30876985 0.48906783 0.47274921
0.23436213 0.67044109 0.66085325
0.32439860 0.76715173 0.46047100
0.22500681 0.37799275 0.64742196
0.28638152 0.21262843 0.46413244
0.19240499 0.62865451 0.44513992
0.19582754 0.38590070 0.37140941
0.25324837 0.38878903 0.46967188
0.27423727 0.60093889 0.49968388
0.26568380 0.60208997 0.61007388
0.33202983 0.67306523 0.46570617
0.20253100 0.38200140 0.55719698
0.30651666 0.30370800 0.46832662
6.34847707
5770.18289970
-8334.82483413
254.33443563
2573.98116666
-2551.36142167
-0.05970488
-581.02654810
3504.07976474
641.65423501
641.71393990
641.67413664
84.57635976
84.62897271
84.59389741
-182.95455432
-182.89819797
-182.93576887
-212.88968832
-212.83326936
-212.87088200
-213.59578327
-213.53936431
-213.57697695
-194.98633990
-194.92992094
-194.96753358
-192.34489054
-192.28847158
-192.32608422
-191.60621891
-191.54989227
-191.58744337
-191.45642425
-191.41091851
-191.44125567
-191.41236424
-191.38284943
-191.40252597
-191.41083007
-191.39755684
-191.40640566
-191.42287795
-191.38024071
-191.40866554
-191.39910578
-191.35561125
-191.38460760
-191.37409662
-191.34139899
-191.36319741