vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 18
00:06:23
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.99000000 0.32000000 0.73000000
Auto
1
0.20000000
1
F
F
1
15.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1500.00000000
0.06666667 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.19464254 0.51532186 0.50179328
0.14455342 0.67684874 0.60679306
0.14420188 0.33867951 0.57944853
0.16070783 0.53099185 0.30161862
0.64272068 0.49927449 0.51418497
0.54397205 0.41266695 0.51082962
0.58524740 0.50113016 0.51668978
1
2
3
4
5
6
7
1 2 2
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.50000000
0.25000000
0.25000000
0.25000000
0.25000000
No title
F
normal
400.00000000
605.39200000
0.00001000
38
10
20
-1
-1
33.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
200
-5
2
400.00000000
T
F
0.00000000
0.00000013
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
80
50
50
160
100
100
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 0.99000000 0.32000000 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
28.08500000 35.45300000 1.00000000 16.00000000
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
0
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
128.57142857
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
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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
7
4
ion
element
atomtype
Si 1
Cl 2
Cl 2
Cl 2
H 3
H 3
O 4
type
atomspertype
element
mass
valence
pseudopotential
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
3Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
15.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1500.00000000
0.06666667 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.19464254 0.51532186 0.50179328
0.14455342 0.67684874 0.60679306
0.14420188 0.33867951 0.57944853
0.16070783 0.53099185 0.30161862
0.64272068 0.49927449 0.51418497
0.54397205 0.41266695 0.51082962
0.58524740 0.50113016 0.51668978
2.79315112
118.79280313
-1587.21874821
82.23601678
1414.76800333
-1399.33235127
0.02990776
-166.05462984
1789.43710434
255.45125714
255.42134938
255.44128789
56.01787823
56.03549091
56.02374912
-22.70956148
-22.68303461
-22.70071919
-29.76629281
-29.71045622
-29.74768061
-29.89187983
-29.83546741
-29.87307569