vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 05 11
10:46:05
B2H8 (test-2)
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
318.61400000
0.82000000 0.32000000
Auto
1
0.20000000
1
F
F
1
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
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0.22679257 0.53597172 0.54369286
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0.62063243 0.50945389 0.82499139
0.60080302 0.71371602 0.48001971
0.36937219 0.50612007 0.15827476
0.61482816 0.36276254 0.42614911
0.76224468 0.54611196 0.43982817
0.38330216 0.70959873 0.50485651
1
2
3
4
5
6
7
8
9
10
2 3 3
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.00000000 0.33333333
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.50000000 0.33333333 0.00000000
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0.50000000 0.00000000 0.33333333
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0.50000000 0.33333333 0.33333333
0.50000000 -0.33333333 0.33333333
0.05555556
0.05555556
0.11111111
0.11111111
0.11111111
0.11111111
0.11111111
0.11111111
0.11111111
0.11111111
B2H8 (test-2)
F
normal
318.61400000
535.51400000
0.00001000
38
11
16
-1
-1
14.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
200
-5
2
318.61400000
T
F
0.00100000
0.00000016
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
30
28
20
60
56
40
F
800
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
16.00000000
2
0.00001000
0
0.82000000 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
4
4
-1
T
F
F
F
F
F
3
-1
F
10.81100000 1.00000000
0.00000000 0.00000000
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
10.13957542
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
200
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
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
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0.37942931 0.35810360 0.55596017
0.62063243 0.50945389 0.82499139
0.60080302 0.71371602 0.48001971
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