vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:01:11
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
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0.20000000
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412.31646513
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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
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No title
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--
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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
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0.91878136 0.13737759 0.68393131
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0.74250213 0.25499885 0.22645080
0.37431663 0.92632704 0.36679197
0.09834682 0.39743209 0.29764143
0.31704412 0.35992717 0.86117482
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0.58462112 0.14741876 0.62874462
0.42147035 0.03600933 0.17241254
0.13780627 0.03246112 0.74166496
0.25796516 0.45769654 0.27640511
0.64412305 0.03634840 0.08785180
0.62498899 0.14185033 0.05852796
0.08253078 0.68624932 0.84073640
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