vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:26:13
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
0.29002868 0.65677624 0.56476110
0.42855625 0.56541422 0.83491338
0.04138657 0.32329107 0.98695022
0.45078712 0.90071547 0.17949157
0.47601600 0.80291318 0.86789846
0.97392024 0.11957749 0.51865294
0.02556529 0.17075604 0.66385509
0.21995820 0.75291862 0.04683753
0.42111864 0.16395201 0.44435213
0.40251145 0.86928511 0.10637520
0.53801199 0.32097791 0.67895337
0.31416448 0.24879972 0.38200875
0.57085989 0.89345332 0.11196207
0.49967770 0.84972913 0.04865029
0.45415590 0.07926048 0.70182664
0.81883008 0.48436590 0.05692140
0.66413677 0.99792999 0.96089910
0.10128203 0.03380256 0.22754013
0.04560371 0.52646804 0.55796013
0.81251706 0.01059291 0.84562114
0.94914768 0.90688063 0.37348120
0.84614374 0.20166469 0.93179173
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
0.29002868 0.65677624 0.56476110
0.42855625 0.56541422 0.83491338
0.04138657 0.32329107 0.98695022
0.45078712 0.90071547 0.17949157
0.47601600 0.80291318 0.86789846
0.97392024 0.11957749 0.51865294
0.02556529 0.17075604 0.66385509
0.21995820 0.75291862 0.04683753
0.42111864 0.16395201 0.44435213
0.40251145 0.86928511 0.10637520
0.53801199 0.32097791 0.67895337
0.31416448 0.24879972 0.38200875
0.57085989 0.89345332 0.11196207
0.49967770 0.84972913 0.04865029
0.45415590 0.07926048 0.70182664
0.81883008 0.48436590 0.05692140
0.66413677 0.99792999 0.96089910
0.10128203 0.03380256 0.22754013
0.04560371 0.52646804 0.55796013
0.81251706 0.01059291 0.84562114
0.94914768 0.90688063 0.37348120
0.84614374 0.20166469 0.93179173
333.57168661
-4319.38581001
-11615.11857448
747.34811075
14269.25296877
-14517.83836857
0.00186815
123.61734167
17435.26881048
2456.71803337
2456.71616522
2456.71741065
487.59438609
487.59262381
487.59379866
57.35133819
57.36170572
57.35479404
15.47722475
15.44235815
15.46560255
13.33520865
13.30467600
13.32503110
28.13440818
28.14691386
28.13857674
16.79763643
16.76377497
16.78634928