vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 08 07
18:27:55
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.11000000 0.73000000 0.77000000 0.32000000 0.75000000
Auto
1
0.20000000
1
F
F
1
20.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
4500.00000000
0.05000000 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
0.00000000 0.00000000 0.06666667
0.36379229 0.51854998 0.49786745
0.35516991 0.57232607 0.39661398
0.43719241 0.46976555 0.51850229
0.33126669 0.42318941 0.44638175
0.29858435 0.51957673 0.56711680
0.29293046 0.59566556 0.35773295
0.49240629 0.49952788 0.56954467
0.36860931 0.35446215 0.40707555
0.28601399 0.57656582 0.64049365
0.29007547 0.56567208 0.29066498
0.25015949 0.57290578 0.39798163
0.29080566 0.66877847 0.34939471
0.51171969 0.44284082 0.60857071
0.53285901 0.52359353 0.52552123
0.47866136 0.55342727 0.61620372
0.33381633 0.30414998 0.38043403
0.40016440 0.37914192 0.35158734
0.40281975 0.32314072 0.45578207
0.33200588 0.59466177 0.67687229
0.26108636 0.63890295 0.61925494
0.25210010 0.54151241 0.68649675
0.74647366 0.67819394 0.53425134
0.82320231 0.64977065 0.50455456
0.78012163 0.62680321 0.53335686
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
1 1 1
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.00000000
unknown system
F
normal
400.00000000
644.87300000
0.00001000
38
11
44
-1
-1
63.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -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 1.00000000 1.00000000 1.00000000 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
400.00000000
T
F
0.00100000
0.00000006
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
98
80
80
196
160
160
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
1.11000000 0.73000000 0.77000000 0.32000000 0.75000000
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
2
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 12.01100000 1.00000000 14.00100000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 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
0
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
112.50000000
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
24
5
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
H 4
N 5
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
14H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
20.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
4500.00000000
0.05000000 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
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0.36379229 0.51854998 0.49786745
0.35516991 0.57232607 0.39661398
0.43719241 0.46976555 0.51850229
0.33126669 0.42318941 0.44638175
0.29858435 0.51957673 0.56711680
0.29293046 0.59566556 0.35773295
0.49240629 0.49952788 0.56954467
0.36860931 0.35446215 0.40707555
0.28601399 0.57656582 0.64049365
0.29007547 0.56567208 0.29066498
0.25015949 0.57290578 0.39798163
0.29080566 0.66877847 0.34939471
0.51171969 0.44284082 0.60857071
0.53285901 0.52359353 0.52552123
0.47866136 0.55342727 0.61620372
0.33381633 0.30414998 0.38043403
0.40016440 0.37914192 0.35158734
0.40281975 0.32314072 0.45578207
0.33200588 0.59466177 0.67687229
0.26108636 0.63890295 0.61925494
0.25210010 0.54151241 0.68649675
0.74647366 0.67819394 0.53425134
0.82320231 0.64977065 0.50455456
0.78012163 0.62680321 0.53335686
3.34396081
3829.25305271
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205.41621292
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2859.80328558
452.83630873
452.87098187
452.84786644
101.08125489
101.11415668
101.09222215
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0.29293046 0.59566556 0.35773295
0.49240629 0.49952788 0.56954467
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