vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 14
00:02:30
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
240
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.41000000 0.73000000 0.32000000
Auto
1
0.20000000
1
F
F
1
4.73727000 0.00000000 0.00000000
0.00000000 4.73727000 0.00000000
0.00000000 0.00000000 18.37276000
412.31646513
0.21109204 0.00000000 0.00000000
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.05442840
0.91025141 0.72490186 0.98129335
0.98039774 0.93805635 0.24050497
0.98535809 0.02990409 0.37492785
0.14029529 0.55929278 0.11144297
0.98929582 0.57411200 0.10614208
0.01821827 0.54696600 0.68039286
0.11441642 0.26406181 0.87479227
0.77543840 0.78880980 0.10744665
0.00805258 0.85736081 0.60544343
0.65244995 0.21089104 0.04216024
0.24856754 0.75669576 0.68340135
0.28767461 0.43557742 0.50832044
0.58586969 0.63551165 0.93336600
0.90845048 0.94252570 0.06007749
0.66234868 0.78612945 0.67084469
0.37315237 0.77510861 0.41609692
0.71553136 0.52946295 0.96375270
0.11801532 0.71126033 0.89614574
0.16019647 0.35366364 0.52830486
0.75800481 0.53461719 0.81657505
0.20549143 0.66037948 0.33720393
0.36362938 0.14376316 0.80105740
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
3 3 1
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.33333333 0.33333333 0.00000000
-0.33333333 0.33333333 0.00000000
0.11111111
0.22222222
0.22222222
0.22222222
0.22222222
No title
F
normal
400.00000000
605.39200000
0.00001000
38
10
102
-1
-1
170.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-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
240
-5
2
400.00000000
T
F
0.00000000
0.00000002
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
24
24
90
48
48
180
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
1.41000000 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
6
4
-1
T
F
F
F
F
F
3
-1
F
118.71000000 16.00000000 1.00000000
0.00000000 0.00000000 0.00000000
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
11.24499450
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
240
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
3
ion
element
atomtype
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 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
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
6Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000
14O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
4.73727000 0.00000000 0.00000000
0.00000000 4.73727000 0.00000000
0.00000000 0.00000000 18.37276000
412.31646513
0.21109204 0.00000000 0.00000000
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.05442840
0.91025141 0.72490186 0.98129335
0.98039774 0.93805635 0.24050497
0.98535809 0.02990409 0.37492785
0.14029529 0.55929278 0.11144297
0.98929582 0.57411200 0.10614208
0.01821827 0.54696600 0.68039286
0.11441642 0.26406181 0.87479227
0.77543840 0.78880980 0.10744665
0.00805258 0.85736081 0.60544343
0.65244995 0.21089104 0.04216024
0.24856754 0.75669576 0.68340135
0.28767461 0.43557742 0.50832044
0.58586969 0.63551165 0.93336600
0.90845048 0.94252570 0.06007749
0.66234868 0.78612945 0.67084469
0.37315237 0.77510861 0.41609692
0.71553136 0.52946295 0.96375270
0.11801532 0.71126033 0.89614574
0.16019647 0.35366364 0.52830486
0.75800481 0.53461719 0.81657505
0.20549143 0.66037948 0.33720393
0.36362938 0.14376316 0.80105740
333.57168661
-1818.26856251
-13095.86831526
755.76468908
14269.25296877
-14517.83836857
-0.01640671
-291.93583355
17435.26881048
3069.93066835
3069.94707506
3069.93613725
955.50201175
955.51999454
955.50800602
468.06561991
468.07071065
468.06731682
399.79380680
399.78686720
399.79149360
389.51088987
389.51259992
389.51145989
350.76902198
350.74999513
350.76267970