vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:02:23
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
0.46109528 0.40408893 0.74811838
0.12777342 0.45992244 0.43761258
0.80680335 0.51456471 0.60416524
0.04224230 0.82530631 0.44985981
0.92646873 0.53019325 0.82982810
0.23193403 0.84806565 0.43422238
0.62283564 0.55539033 0.88300604
0.51454128 0.60766645 0.31158520
0.43963621 0.82142712 0.42795067
0.97971086 0.63896774 0.21090407
0.88236554 0.45860382 0.35189205
0.60812435 0.67944416 0.41960722
0.32820995 0.79444293 0.42029450
0.02449996 0.86622518 0.85909289
0.93131620 0.58549600 0.25648401
0.14593097 0.63007815 0.36870238
0.18609225 0.58719818 0.82107943
0.70142590 0.24219571 0.03035273
0.97898886 0.53310079 0.72784767
0.23020739 0.02563513 0.43277783
0.75291386 0.59510540 0.59393997
0.42173758 0.03629359 0.51319157
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
0.46109528 0.40408893 0.74811838
0.12777342 0.45992244 0.43761258
0.80680335 0.51456471 0.60416524
0.04224230 0.82530631 0.44985981
0.92646873 0.53019325 0.82982810
0.23193403 0.84806565 0.43422238
0.62283564 0.55539033 0.88300604
0.51454128 0.60766645 0.31158520
0.43963621 0.82142712 0.42795067
0.97971086 0.63896774 0.21090407
0.88236554 0.45860382 0.35189205
0.60812435 0.67944416 0.41960722
0.32820995 0.79444293 0.42029450
0.02449996 0.86622518 0.85909289
0.93131620 0.58549600 0.25648401
0.14593097 0.63007815 0.36870238
0.18609225 0.58719818 0.82107943
0.70142590 0.24219571 0.03035273
0.97898886 0.53310079 0.72784767
0.23020739 0.02563513 0.43277783
0.75291386 0.59510540 0.59393997
0.42173758 0.03629359 0.51319157
333.57168661
14419.44420784
-27959.67752913
796.12369569
14269.25296877
-14517.83836857
0.02862482
-1177.53578363
17435.26881048
3598.63831288
3598.60968806
3598.62877128
1460.88221064
1460.86699828
1460.87713986
1017.82274887
1017.83883508
1017.82811094
969.35065884
969.35749971
969.35293913
966.36069997
966.34275091
966.35471695