vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 10 09
22:24:23
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
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
0.37653317 0.42228405 0.55859355
0.38611901 0.47727557 0.59019326
0.39918987 0.42572516 0.51709184
0.28471122 0.77219075 0.66666647
0.20462473 0.72047829 0.65323445
0.26737699 0.66879799 0.71923170
0.35638231 0.82505168 0.36168036
0.27697824 0.87102521 0.38616204
0.34963313 0.91150162 0.43892655
0.19328478 0.39043359 0.64264297
0.31833826 0.36988835 0.63269193
0.25517015 0.48168209 0.63569152
0.35732755 0.23948034 0.40361671
0.27553563 0.25210262 0.44605662
0.29282386 0.27717095 0.33190320
0.16740164 0.75915156 0.48099577
0.19293724 0.73437994 0.37275477
0.16712914 0.64888999 0.44367478
0.18979114 0.51756157 0.34153957
0.25367174 0.47205153 0.27613543
0.19269084 0.40296853 0.32323373
0.33638323 0.61802093 0.35623302
0.37698051 0.59905903 0.44921241
0.33010922 0.61346821 0.41843698
0.25883519 0.70842100 0.65954911
0.32582929 0.85223549 0.41437373
0.23205448 0.42217179 0.60683957
0.31251242 0.28001854 0.40048642
0.19449468 0.71102037 0.44121349
0.22317530 0.46143784 0.33508993
0.27576487 0.44896067 0.43681780
0.28218250 0.69580716 0.48244104
0.28432171 0.66010793 0.58590590
0.32062200 0.79220634 0.48567217
0.22176794 0.42418300 0.51571516
0.32992158 0.36786786 0.42563865
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
63
-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
200
-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
3
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
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
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
0.37653317 0.42228405 0.55859355
0.38611901 0.47727557 0.59019326
0.39918987 0.42572516 0.51709184
0.28471122 0.77219075 0.66666647
0.20462473 0.72047829 0.65323445
0.26737699 0.66879799 0.71923170
0.35638231 0.82505168 0.36168036
0.27697824 0.87102521 0.38616204
0.34963313 0.91150162 0.43892655
0.19328478 0.39043359 0.64264297
0.31833826 0.36988835 0.63269193
0.25517015 0.48168209 0.63569152
0.35732755 0.23948034 0.40361671
0.27553563 0.25210262 0.44605662
0.29282386 0.27717095 0.33190320
0.16740164 0.75915156 0.48099577
0.19293724 0.73437994 0.37275477
0.16712914 0.64888999 0.44367478
0.18979114 0.51756157 0.34153957
0.25367174 0.47205153 0.27613543
0.19269084 0.40296853 0.32323373
0.33638323 0.61802093 0.35623302
0.37698051 0.59905903 0.44921241
0.33010922 0.61346821 0.41843698
0.25883519 0.70842100 0.65954911
0.32582929 0.85223549 0.41437373
0.23205448 0.42217179 0.60683957
0.31251242 0.28001854 0.40048642
0.19449468 0.71102037 0.44121349
0.22317530 0.46143784 0.33508993
0.27576487 0.44896067 0.43681780
0.28218250 0.69580716 0.48244104
0.28432171 0.66010793 0.58590590
0.32062200 0.79220634 0.48567217
0.22176794 0.42418300 0.51571516
0.32992158 0.36786786 0.42563865
6.34847707
6579.32295639
-9116.78373354
255.15400096
2573.98116666
-2551.36142167
-0.04731596
-586.64837402
3504.07976474
664.04552063
664.09283659
664.06129262
89.41806501
89.49181007
89.44264670
-180.13636012
-180.07994116
-180.11755380
-209.30043645
-209.24401749
-209.28163013
-209.96936547
-209.91294652
-209.95055915
-187.55852520
-187.50213899
-187.53972980
-185.49574172
-185.43932378
-185.47693574
-183.93292796
-183.88126569
-183.91570721
-183.66281366
-183.62065103
-183.64875945
-183.46516248
-183.38599693
-183.43877397
-183.44441827
-183.37464952
-183.42116202
-183.42885600
-183.34874411
-183.40215204
-183.42254932
-183.34734947
-183.39748271