vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 09 06
23:14:13
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 0.75000000
Auto
1
0.20000000
1
F
F
1
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 15.00000000
2160.00000000
0.08333333 0.00000000 0.00000000
0.00000000 0.08333333 0.00000000
0.00000000 0.00000000 0.06666667
0.37163171 0.39296564 0.32161992
0.45017148 0.53442772 0.48801938
0.40650933 0.43742936 0.42073726
0.36366382 0.64159800 0.46720707
0.44438814 0.49448304 0.59116833
0.57980454 0.56996189 0.47328519
0.41874273 0.48897110 0.25260143
0.42396548 0.26957273 0.30195333
0.23749889 0.37203614 0.31247627
0.37520995 0.74600548 0.50034927
0.34694293 0.45215771 0.63525430
0.62734321 0.61182993 0.39238886
0.40256856 0.48453304 0.15802848
0.53987094 0.24395064 0.30824292
0.15530708 0.45621078 0.32709373
0.28569087 0.73898811 0.63859924
0.45397277 0.77015823 0.53135319
0.31687470 0.80731823 0.47409157
0.37528215 0.39730209 0.68938632
0.29813247 0.52143015 0.66347014
0.29469711 0.40300174 0.58934560
0.70822409 0.57061263 0.38219076
0.57399484 0.59575666 0.33401435
0.64123972 0.70219925 0.39863474
0.48427537 0.48547362 0.12467716
0.35707254 0.40915290 0.13713207
0.35507142 0.55832381 0.13664095
0.55048853 0.15576704 0.29046551
0.58975481 0.29506414 0.26189839
0.57114468 0.25688619 0.37658120
0.15886563 0.48837611 0.39587413
0.16579449 0.52660866 0.28057487
0.07319326 0.41823339 0.31582255
0.16993027 0.76066632 0.69508143
0.29053242 0.76635627 0.74614510
0.24656519 0.72332083 0.69876847
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
2 2 1
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.50000000 0.50000000 0.00000000
0.25000000
0.25000000
0.25000000
0.25000000
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
68
-1
-1
99.00000000
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 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
60
-5
2
400.00000000
T
F
0.00000000
0.00000004
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
60
60
80
120
120
160
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
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
4
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
36.00000000
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
60
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
36
5
ion
element
atomtype
Si 1
Si 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
C 3
C 3
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
H 4
H 4
H 4
H 4
H 4
H 4
N 5
type
atomspertype
element
mass
valence
pseudopotential
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
7O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
6C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
20H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 15.00000000
2160.00000000
0.08333333 0.00000000 0.00000000
0.00000000 0.08333333 0.00000000
0.00000000 0.00000000 0.06666667
0.37163171 0.39296564 0.32161992
0.45017148 0.53442772 0.48801938
0.40650933 0.43742936 0.42073726
0.36366382 0.64159800 0.46720707
0.44438814 0.49448304 0.59116833
0.57980454 0.56996189 0.47328519
0.41874273 0.48897110 0.25260143
0.42396548 0.26957273 0.30195333
0.23749889 0.37203614 0.31247627
0.37520995 0.74600548 0.50034927
0.34694293 0.45215771 0.63525430
0.62734321 0.61182993 0.39238886
0.40256856 0.48453304 0.15802848
0.53987094 0.24395064 0.30824292
0.15530708 0.45621078 0.32709373
0.28569087 0.73898811 0.63859924
0.45397277 0.77015823 0.53135319
0.31687470 0.80731823 0.47409157
0.37528215 0.39730209 0.68938632
0.29813247 0.52143015 0.66347014
0.29469711 0.40300174 0.58934560
0.70822409 0.57061263 0.38219076
0.57399484 0.59575666 0.33401435
0.64123972 0.70219925 0.39863474
0.48427537 0.48547362 0.12467716
0.35707254 0.40915290 0.13713207
0.35507142 0.55832381 0.13664095
0.55048853 0.15576704 0.29046551
0.58975481 0.29506414 0.26189839
0.57114468 0.25688619 0.37658120
0.15886563 0.48837611 0.39587413
0.16579449 0.52660866 0.28057487
0.07319326 0.41823339 0.31582255
0.16993027 0.76066632 0.69508143
0.29053242 0.76635627 0.74614510
0.24656519 0.72332083 0.69876847
17.07006205
5111.56098923
-8681.18695217
320.93715131
3500.83949608
-3483.02860171
0.03025629
-619.69297312
4628.78486365
795.31429158
795.28403530
795.30420616
35.60254168
35.61671149
35.60726495
-206.13518349
-206.09248973
-206.12095224
-220.30150987
-220.24509981
-220.28270652
-220.63959565
-220.58317678
-220.62078936
-202.58826116
-202.53184226
-202.56945486
-200.28073100
-200.22431211
-200.26192470