vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 14
00:14:43
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
0.47527641 0.14881565 0.85383331
0.91133360 0.74898907 0.66910391
0.69099553 0.99770651 0.89704325
0.09894155 0.96088341 0.71901398
0.08009763 0.08892660 0.99462894
0.70730575 0.10735174 0.43364425
0.77214513 0.81155877 0.78355512
0.96315057 0.51485244 0.70921087
0.25436863 0.58260809 0.49365381
0.20906203 0.85789172 0.62805025
0.86127960 0.51562410 0.06028235
0.39596979 0.26321246 0.45246267
0.36321849 0.12760849 0.10894446
0.99853818 0.28019853 0.93372219
0.98466603 0.96331720 0.11806505
0.45102210 0.69682371 0.44957841
0.23757177 0.61232476 0.75218761
0.16585655 0.10002744 0.22550616
0.71890294 0.86552943 0.31117072
0.16794218 0.39797810 0.00905720
0.32347463 0.11818652 0.46909047
0.15309838 0.79708418 0.25362091
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
0.47527641 0.14881565 0.85383331
0.91133360 0.74898907 0.66910391
0.69099553 0.99770651 0.89704325
0.09894155 0.96088341 0.71901398
0.08009763 0.08892660 0.99462894
0.70730575 0.10735174 0.43364425
0.77214513 0.81155877 0.78355512
0.96315057 0.51485244 0.70921087
0.25436863 0.58260809 0.49365381
0.20906203 0.85789172 0.62805025
0.86127960 0.51562410 0.06028235
0.39596979 0.26321246 0.45246267
0.36321849 0.12760849 0.10894446
0.99853818 0.28019853 0.93372219
0.98466603 0.96331720 0.11806505
0.45102210 0.69682371 0.44957841
0.23757177 0.61232476 0.75218761
0.16585655 0.10002744 0.22550616
0.71890294 0.86552943 0.31117072
0.16794218 0.39797810 0.00905720
0.32347463 0.11818652 0.46909047
0.15309838 0.79708418 0.25362091
333.57168661
-2443.05143566
-13617.68831712
741.81327340
14269.25296877
-14517.83836857
-0.01707178
245.30909699
17435.26881048
2446.62064313
2446.63771491
2446.62633372
443.04904266
443.07292378
443.05700303
12.57141382
12.56617402
12.56966722
-26.57509559
-26.58343787
-26.57787635
-28.48491314
-28.49178533
-28.48720387