vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 08 17
01:02:31
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
95
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
0.75000000 0.32000000 0.77000000 1.11000000 0.73000000
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
0.67926133 0.46568303 0.59404318
0.70420158 0.46226418 0.65694747
0.72047394 0.45404219 0.54941125
0.15219041 0.51670561 0.36744095
0.20889304 0.60938480 0.36737245
0.22194659 0.51810654 0.29292656
0.11170816 0.54773573 0.65748952
0.15111874 0.63643797 0.59792348
0.10772741 0.55024049 0.53858160
0.42083423 0.42903340 0.29457087
0.42036201 0.33912122 0.37274399
0.34729385 0.40775477 0.35952935
0.52939748 0.27029827 0.57340734
0.53329847 0.35157563 0.47833839
0.59506876 0.41560652 0.58943095
0.24844687 0.68904976 0.50447831
0.30621020 0.66589149 0.59098831
0.33090245 0.65477530 0.47743200
0.44210774 0.61766744 0.55846822
0.45172273 0.55538031 0.65866973
0.51472627 0.55093728 0.57498173
0.32591000 0.44475776 0.64123318
0.31100113 0.37698668 0.54726152
0.32784029 0.44401098 0.56770875
0.20516071 0.53620627 0.36046029
0.13984791 0.56436341 0.59673620
0.40237970 0.40747341 0.36012203
0.51793671 0.33696808 0.54715545
0.28943870 0.64435073 0.52450564
0.46044540 0.55442815 0.58630510
0.41656772 0.45899248 0.53372718
0.26323672 0.52428655 0.52637144
0.24576905 0.49026970 0.42353626
0.19910046 0.51166333 0.59540481
0.42780868 0.46838290 0.42525851
0.45392059 0.36149455 0.56894761
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
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
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
62
-1
-1
87.00000000
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
95
-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
98
80
80
196
160
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
0.75000000 0.32000000 0.77000000 1.11000000 0.73000000
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
14.00100000 1.00000000 12.01100000 28.08500000 16.00000000
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
75.00000000
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
95
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
N 1
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
C 3
C 3
C 3
C 3
C 3
C 3
C 3
Si 4
Si 4
O 5
O 5
O 5
O 5
type
atomspertype
element
mass
valence
pseudopotential
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
22H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
7C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
4O 16.00000000 6.00000000 PAW_PBE O 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
0.00000000 0.00000000 0.06666667
0.67926133 0.46568303 0.59404318
0.70420158 0.46226418 0.65694747
0.72047394 0.45404219 0.54941125
0.15219041 0.51670561 0.36744095
0.20889304 0.60938480 0.36737245
0.22194659 0.51810654 0.29292656
0.11170816 0.54773573 0.65748952
0.15111874 0.63643797 0.59792348
0.10772741 0.55024049 0.53858160
0.42083423 0.42903340 0.29457087
0.42036201 0.33912122 0.37274399
0.34729385 0.40775477 0.35952935
0.52939748 0.27029827 0.57340734
0.53329847 0.35157563 0.47833839
0.59506876 0.41560652 0.58943095
0.24844687 0.68904976 0.50447831
0.30621020 0.66589149 0.59098831
0.33090245 0.65477530 0.47743200
0.44210774 0.61766744 0.55846822
0.45172273 0.55538031 0.65866973
0.51472627 0.55093728 0.57498173
0.32591000 0.44475776 0.64123318
0.31100113 0.37698668 0.54726152
0.32784029 0.44401098 0.56770875
0.20516071 0.53620627 0.36046029
0.13984791 0.56436341 0.59673620
0.40237970 0.40747341 0.36012203
0.51793671 0.33696808 0.54715545
0.28943870 0.64435073 0.52450564
0.46044540 0.55442815 0.58630510
0.41656772 0.45899248 0.53372718
0.26323672 0.52428655 0.52637144
0.24576905 0.49026970 0.42353626
0.19910046 0.51166333 0.59540481
0.42780868 0.46838290 0.42525851
0.45392059 0.36149455 0.56894761
6.34847707
5732.11959418
-8305.97550888
253.78335421
2573.98116666
-2551.36142167
-0.01194633
-544.77058642
3504.07976474
668.19289356
668.20483989
668.19687567
106.94317765
107.02023613
106.96886381
-174.38162294
-174.32520398
-174.36281662
-210.04486481
-209.98844585
-210.02605849
-211.02435245
-210.96793349
-211.00554613
-193.23082128
-193.17440233
-193.21201497
-191.20151784
-191.14509888
-191.18271152
-189.83162474
-189.77520587
-189.81281845
-189.46324607
-189.40683224
-189.44444146
-189.40990412
-189.35348725
-189.39109850
-189.38494509
-189.32853069
-189.36614029
-189.37682487
-189.32040829
-189.35801935
-189.36819635
-189.31178158
-189.34939142
-189.36994318
-189.31352753
-189.35113796
-189.38022671
-189.32381079
-189.36142140
-189.38451264
-189.32809700
-189.36570743