vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 08 09
21:07:58
Opt_Optical_PMDAPDA2
0
Accurate
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
1
400.00000000
0.77000000 0.32000000 0.75000000 0.73000000
Auto
1
0.20000000
1
F
T
1
9.88958631 0.00000000 0.00000000
0.00000000 9.88958631 0.00000000
0.00000000 0.00000000 9.88958631
967.24028241
0.10111646 0.00000000 0.00000000
0.00000000 0.10111646 0.00000000
0.00000000 0.00000000 0.10111646
0.85735442 0.56554211 0.84024712
0.86813101 0.53956742 0.97954234
0.80874188 0.62638598 0.07704612
0.78950271 0.67787712 0.78932840
0.73084065 0.76382606 0.88409946
0.73986850 0.74040606 0.02398456
0.93061350 0.45466631 0.75970361
0.95228800 0.40797748 0.00070714
0.66444561 0.85549274 0.10020494
0.64941423 0.89367122 0.85723167
0.52084074 0.07648777 0.01453295
0.48082066 0.11440030 0.14485681
0.39584420 0.22668796 0.16296353
0.47930212 0.15345680 0.90262524
0.39483681 0.26560116 0.92090560
0.35237740 0.30167209 0.05083535
0.54943826 0.48600415 0.55813549
0.60017132 0.48669349 0.69083353
0.56947216 0.58990167 0.78257611
0.46841616 0.59163757 0.50779718
0.43523512 0.69396943 0.60117391
0.48226472 0.69120547 0.73520509
0.59714487 0.35614102 0.48512798
0.68776525 0.35964164 0.71402723
0.42327886 0.81236321 0.81399032
0.34427454 0.82035753 0.58043983
0.24751317 0.01561963 0.75291579
0.18297651 0.09095922 0.65131093
0.10183388 0.20264997 0.68655387
0.23338660 0.05439588 0.88897550
0.14975774 0.16409794 0.92420598
0.08472842 0.23861634 0.82332674
0.81547292 0.60677455 0.18551125
0.78318006 0.69768395 0.68126523
0.36351202 0.25553294 0.26425292
0.51558024 0.05696781 0.23211527
0.51304878 0.12599802 0.80132136
0.36215120 0.32485256 0.83376132
0.61114592 0.59163568 0.88456479
0.43385904 0.59418941 0.40314209
0.05210782 0.26166727 0.60764629
0.19590760 0.06346213 0.54524352
0.28766013 0.99948242 0.96741036
0.13557559 0.19071641 0.03011976
0.28508828 0.38792729 0.06484887
0.72969517 0.18111881 0.56804322
0.99500747 0.35970414 0.85974640
0.60649926 0.94975841 0.99248918
0.68298226 0.27737488 0.58492866
0.33276815 0.89023829 0.71748784
0.65050581 0.87067465 0.25055229
0.61738201 0.95288506 0.72134558
0.98619141 0.34223272 0.13341283
0.93924768 0.44469039 0.60884913
0.44903810 0.84572569 0.95958787
0.27695580 0.86278954 0.45129810
0.76234879 0.32359613 0.84112339
0.56405928 0.31508173 0.34288893
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
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
2 2 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.50000000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
Opt_Optical_PMDAPDA2
F
accura
400.00000000
644.87300000
0.00001000
38
10
135
-1
-1
210.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00025000 -0.00025000 -0.00025000 -0.00025000
-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 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
0.00000002
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
70
70
70
140
140
140
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
0.77000000 0.32000000 0.75000000 0.73000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
T
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
12.01100000 1.00000000 14.00100000 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
10.00593396
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
58
4
ion
element
atomtype
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 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
N 3
N 3
N 3
N 3
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
type
atomspertype
element
mass
valence
pseudopotential
32C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
14H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
4N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
8O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
9.88958631 0.00000000 0.00000000
0.00000000 9.88958631 0.00000000
0.00000000 0.00000000 9.88958631
967.24028241
0.10111646 0.00000000 0.00000000
0.00000000 0.10111646 0.00000000
0.00000000 0.00000000 0.10111646
0.85735442 0.56554211 0.84024712
0.86813101 0.53956742 0.97954234
0.80874188 0.62638598 0.07704612
0.78950271 0.67787712 0.78932840
0.73084065 0.76382606 0.88409946
0.73986850 0.74040606 0.02398456
0.93061350 0.45466631 0.75970361
0.95228800 0.40797748 0.00070714
0.66444561 0.85549274 0.10020494
0.64941423 0.89367122 0.85723167
0.52084074 0.07648777 0.01453295
0.48082066 0.11440030 0.14485681
0.39584420 0.22668796 0.16296353
0.47930212 0.15345680 0.90262524
0.39483681 0.26560116 0.92090560
0.35237740 0.30167209 0.05083535
0.54943826 0.48600415 0.55813549
0.60017132 0.48669349 0.69083353
0.56947216 0.58990167 0.78257611
0.46841616 0.59163757 0.50779718
0.43523512 0.69396943 0.60117391
0.48226472 0.69120547 0.73520509
0.59714487 0.35614102 0.48512798
0.68776525 0.35964164 0.71402723
0.42327886 0.81236321 0.81399032
0.34427454 0.82035753 0.58043983
0.24751317 0.01561963 0.75291579
0.18297651 0.09095922 0.65131093
0.10183388 0.20264997 0.68655387
0.23338660 0.05439588 0.88897550
0.14975774 0.16409794 0.92420598
0.08472842 0.23861634 0.82332674
0.81547292 0.60677455 0.18551125
0.78318006 0.69768395 0.68126523
0.36351202 0.25553294 0.26425292
0.51558024 0.05696781 0.23211527
0.51304878 0.12599802 0.80132136
0.36215120 0.32485256 0.83376132
0.61114592 0.59163568 0.88456479
0.43385904 0.59418941 0.40314209
0.05210782 0.26166727 0.60764629
0.19590760 0.06346213 0.54524352
0.28766013 0.99948242 0.96741036
0.13557559 0.19071641 0.03011976
0.28508828 0.38792729 0.06484887
0.72969517 0.18111881 0.56804322
0.99500747 0.35970414 0.85974640
0.60649926 0.94975841 0.99248918
0.68298226 0.27737488 0.58492866
0.33276815 0.89023829 0.71748784
0.65050581 0.87067465 0.25055229
0.61738201 0.95288506 0.72134558
0.98619141 0.34223272 0.13341283
0.93924768 0.44469039 0.60884913
0.44903810 0.84572569 0.95958787
0.27695580 0.86278954 0.45129810
0.76234879 0.32359613 0.84112339
0.56405928 0.31508173 0.34288893
209.02498720
714.68013677
-8926.02431114
742.35631791
7094.70860984
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0.00060533
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1297.83039648
1297.83080003
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-412.78291385
-412.85289382
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-408.57397501
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