vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 24
22:16:04
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.41000000 0.73000000 0.32000000
Auto
1
0.20000000
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F
F
1
4.73727000 0.00000000 0.00000000
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437.96415312
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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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T
T
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--
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F
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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 19.51561714
437.96415312
0.21109204 0.00000000 0.00000000
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0.31497784 0.83717981 0.33068884
0.24481385 0.46231180 0.26499204
0.99513958 0.17612889 0.19009933
0.15279430 0.07548128 0.93994382
0.52012770 0.54435774 0.11975007
0.87688486 0.24519408 0.31125664
0.62781761 0.87544953 0.05188782
0.85941875 0.94668107 0.20074362
0.57977628 0.45231195 0.24828750
0.85030847 0.03005452 0.36971321
0.46170321 0.53715196 0.12503483
0.89058659 0.87874377 0.12203137
0.90611632 0.64790759 0.92436663
0.64898787 0.79997961 0.28710202
0.83467591 0.98484834 0.06245113
0.63238521 0.94283565 0.60955474
0.63007347 0.42273411 0.12114538
0.08672196 0.57031158 0.08021665
0.61487934 0.34610226 0.20780672
0.91999355 0.08004049 0.66686117
0.26786710 0.06178102 0.08797523
314.03734235
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0.00472105
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17435.26881048
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6740.51937783
6740.52252520
4208.65375752
4208.65551865
4208.65434456