vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 14
00:04:14
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
0.83270951 0.85704728 0.84679240
0.29825707 0.62479411 0.87260683
0.18416466 0.60455619 0.60817240
0.73235659 0.61893240 0.41256771
0.59852923 0.21982333 0.37317033
0.85681416 0.81046993 0.95508022
0.78322706 0.16671856 0.88927489
0.03264441 0.76999872 0.95938619
0.20770841 0.13570906 0.56836358
0.42501516 0.66404676 0.73519085
0.07183499 0.65302048 0.56796596
0.48663444 0.06072061 0.45382603
0.22423232 0.37566303 0.10149991
0.32478928 0.93388198 0.88931625
0.37727136 0.13636419 0.93440233
0.05844201 0.77183653 0.32918044
0.73801412 0.22067946 0.59265572
0.48457015 0.95566931 0.17147860
0.35815708 0.28323115 0.38709048
0.99195704 0.69639100 0.40880687
0.61109113 0.83270789 0.89160252
0.08079426 0.20249138 0.59231526
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
0.83270951 0.85704728 0.84679240
0.29825707 0.62479411 0.87260683
0.18416466 0.60455619 0.60817240
0.73235659 0.61893240 0.41256771
0.59852923 0.21982333 0.37317033
0.85681416 0.81046993 0.95508022
0.78322706 0.16671856 0.88927489
0.03264441 0.76999872 0.95938619
0.20770841 0.13570906 0.56836358
0.42501516 0.66404676 0.73519085
0.07183499 0.65302048 0.56796596
0.48663444 0.06072061 0.45382603
0.22423232 0.37566303 0.10149991
0.32478928 0.93388198 0.88931625
0.37727136 0.13636419 0.93440233
0.05844201 0.77183653 0.32918044
0.73801412 0.22067946 0.59265572
0.48457015 0.95566931 0.17147860
0.35815708 0.28323115 0.38709048
0.99195704 0.69639100 0.40880687
0.61109113 0.83270789 0.89160252
0.08079426 0.20249138 0.59231526
333.57168661
-2604.61819142
-13056.48906760
754.21979168
14269.25296877
-14517.83836857
-0.01149369
22.33436237
17435.26881048
2635.69049864
2635.70199233
2635.69432987
627.17533518
627.18381658
627.17816231
165.15448824
165.16888421
165.15928690
122.90018093
122.92262413
122.90766200
120.99990818
121.02186877
121.00722837
143.22041678
143.18841936
143.20975097
-591.71404566
-591.71211537
-591.71340223
145.42491644
145.42538638
145.42507309