vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 14
00:03:20
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
0.03502398 0.56969350 0.67452638
0.18730677 0.03758202 0.61617437
0.65017844 0.67898777 0.92450582
0.48940078 0.59288161 0.83802151
0.86273402 0.35130230 0.53469392
0.43075757 0.29333334 0.72771445
0.78576922 0.49560303 0.87254322
0.78939616 0.17409740 0.06149767
0.03765758 0.08777970 0.66215666
0.53950303 0.50724488 0.03342853
0.44186896 0.84955282 0.79725420
0.30375651 0.74659986 0.15788227
0.79425136 0.09934584 0.84261155
0.05498761 0.40616802 0.52874408
0.63496481 0.72111188 0.26934234
0.37011072 0.96501927 0.20081183
0.38407381 0.34323278 0.08554226
0.64877000 0.16039870 0.48954272
0.46213899 0.36643582 0.67742204
0.52082487 0.47647223 0.99316681
0.08410827 0.37644018 0.66860858
0.19729909 0.69919811 0.25606443
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
0.03502398 0.56969350 0.67452638
0.18730677 0.03758202 0.61617437
0.65017844 0.67898777 0.92450582
0.48940078 0.59288161 0.83802151
0.86273402 0.35130230 0.53469392
0.43075757 0.29333334 0.72771445
0.78576922 0.49560303 0.87254322
0.78939616 0.17409740 0.06149767
0.03765758 0.08777970 0.66215666
0.53950303 0.50724488 0.03342853
0.44186896 0.84955282 0.79725420
0.30375651 0.74659986 0.15788227
0.79425136 0.09934584 0.84261155
0.05498761 0.40616802 0.52874408
0.63496481 0.72111188 0.26934234
0.37011072 0.96501927 0.20081183
0.38407381 0.34323278 0.08554226
0.64877000 0.16039870 0.48954272
0.46213899 0.36643582 0.67742204
0.52082487 0.47647223 0.99316681
0.08410827 0.37644018 0.66860858
0.19729909 0.69919811 0.25606443
333.57168661
5971.28894695
-21555.96199138
760.30589346
14269.25296877
-14517.83836857
0.01736037
5.50008432
17435.26881048
2701.40539101
2701.38803064
2701.39960422
620.66977632
620.67697714
620.67217659
153.90508521
153.91560853
153.90859298
112.64260668
112.63372651
112.63964663
110.73897213
110.72915436
110.73569954
144.54780464
144.56599153
144.55386694
-19.83897869
-19.85441582
-19.84412440