vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 05 21
19:50:06
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
318.61400000
0.82000000 0.32000000
Auto
1
0.20000000
1
F
F
1
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168.99292363
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1
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3
4
5
6
7
8
9
10
2 3 3
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No title
F
normal
318.61400000
535.51400000
0.00001000
38
10
15
-1
-1
14.00000000
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0
0
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T
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T
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-100
2
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0
2
1
1
F
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-1.00000000
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F
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F
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318.61400000
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28
20
60
56
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3
4
-1
T
F
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F
F
F
3
-1
F
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T
T
F
0
F
0
--
1
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F
10
2
ion
element
atomtype
B 1
B 1
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
type
atomspertype
element
mass
valence
pseudopotential
2B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
8H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
6.72000000 0.00000000 0.00000000
0.00000000 5.93204000 0.00000000
0.00000000 0.00000000 4.23931000
168.99292363
0.14880952 0.00000000 0.00000000
0.00000000 0.16857607 0.00000000
0.00000000 0.00000000 0.23588744
0.36866507 0.49865357 0.46783541
0.62492419 0.49803385 0.53202524
0.23207972 0.66585612 0.67263706
0.29553226 0.33730790 0.59849123
0.69535543 0.53928162 0.78120924
0.60900053 0.66444589 0.35338604
0.29839593 0.55516598 0.21771085
0.67590365 0.33188729 0.39904072
0.74477992 0.63314887 0.36416486
0.34360398 0.71064586 0.68930761
5.41406298
24.84659964
-179.84078057
32.02694686
104.07195050
-102.43233288
0.00254927
-109.38159009
241.97323357
16.68063927
16.67809001
16.67978952
-39.81152800
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-40.17610911
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-40.18037630