vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 08 31
21:06:54
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.77000000 0.32000000
Auto
1
0.20000000
1
F
F
1
9.97828235 0.00000000 0.00000000
0.00000000 9.66507778 0.00000000
0.00000000 0.00000000 9.69458321
934.95408776
0.10021765 0.00000000 0.00000000
0.00000000 0.10346528 0.00000000
0.00000000 0.00000000 0.10315039
0.53376684 0.55144097 0.48901529
0.64985077 0.71841373 0.28513915
0.58304565 0.39006720 0.51218443
0.39783984 0.54278196 0.39324642
0.50419111 0.61263606 0.64242061
0.44828033 0.92699918 0.48853338
0.54237841 0.97398121 0.58137583
0.66727900 0.66041858 0.39443803
0.34290683 0.90049346 0.42732784
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0.49695412 0.01234021 0.67431543
0.66300688 0.63529155 0.03845810
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0.24911337 0.87582398 0.38035422
0.09350297 0.62619123 0.63260719
0.16211098 0.65543005 0.62597926
0.54243199 0.33343680 0.43898596
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
2 2 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
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0.12500000
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0.12500000
0.12500000
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
40
-1
-1
57.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
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-100
2
F
0
2
1
1
F
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1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
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400.00000000
T
F
0.00000000
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0.30000000
4
0.40000000
0.40000000
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0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
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0.00000000
50
48
48
100
96
96
F
0
-1
0
2
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0.50000000
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1.00000000
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1
1
256
16.00000000
2
0.00001000
0
1.11000000 0.73000000 0.77000000 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
28.08500000 16.00000000 12.01100000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 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
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F
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1.00000000
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25.49874785
1.00000000
F
F
F
F
0
0.10000000
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0.00000000 0.00000000 0.00000000
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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
60
1
3
4
0
-30.00000000
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0
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F
F
F
F
F
F
F
1
1
1
2800
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-1
-1
0.80000001
1.00000000
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F
22
4
ion
element
atomtype
Si 1
O 2
O 2
O 2
O 2
C 3
C 3
C 3
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
4C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
13H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
9.97828235 0.00000000 0.00000000
0.00000000 9.66507778 0.00000000
0.00000000 0.00000000 9.69458321
934.95408776
0.10021765 0.00000000 0.00000000
0.00000000 0.10346528 0.00000000
0.00000000 0.00000000 0.10315039
0.53376684 0.55144097 0.48901529
0.64985077 0.71841373 0.28513915
0.58304565 0.39006720 0.51218443
0.39783984 0.54278196 0.39324642
0.50419111 0.61263606 0.64242061
0.44828033 0.92699918 0.48853338
0.54237841 0.97398121 0.58137583
0.66727900 0.66041858 0.39443803
0.34290683 0.90049346 0.42732784
0.64983765 0.98454781 0.56944843
0.49695412 0.01234021 0.67431543
0.66300688 0.63529155 0.03845810
0.52158601 0.70770536 0.66778316
0.77086142 0.66538516 0.44456244
0.66849412 0.60042231 0.96950376
0.84244394 0.38245593 0.38323138
0.88157375 0.36617589 0.31930261
0.32691482 0.50732652 0.45337318
0.24911337 0.87582398 0.38035422
0.09350297 0.62619123 0.63260719
0.16211098 0.65543005 0.62597926
0.54243199 0.33343680 0.43898596
13.09960781
1055.52692892
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181.04336579
1936.15224937
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