vasp
6.1.1
19Jun20 (build Jun 25 2020 01:26:52) complex parallel
Lin64
2022 01 18
22:56:27
Si48N64 F atom CPU *28 (VASP)
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
100
2
1
400.00000000
0.75000000 1.11000000 0.72000000
F
1
0.20000000
1
F
F
F
28
Normal (blocked Davidson)
60
1
0.00001000
1
7.38329000 0.00000000 0.00000000
-3.69164500 6.39411670 0.00000000
0.00000000 0.00000000 39.70672000
1874.53907886
0.13544098 0.07819688 0.00000000
0.00000000 0.15639377 0.00000000
0.00000000 0.00000000 0.02518465
0.05372078 0.42902064 0.81920741
0.57097936 0.62470013 0.81920741
0.37529987 0.94627922 0.81920741
0.01309520 0.41809945 0.65490301
0.58190053 0.59499578 0.65490302
0.40500426 0.98690477 0.65490302
0.01184874 0.41705778 0.49922939
0.58294255 0.59479090 0.49922938
0.40520905 0.98815107 0.49922938
0.00577485 0.41073429 0.34341567
0.58926735 0.59504313 0.34341582
0.40495936 0.99422476 0.34341586
0.42169617 0.02557556 0.73322811
0.97442444 0.39612060 0.73322811
0.60387939 0.57830383 0.73322811
0.41728536 0.01179420 0.57699354
0.98820566 0.40549094 0.57699354
0.59450857 0.58271463 0.57699354
0.41628898 0.01110129 0.42144528
0.98889992 0.40518681 0.42144552
0.59481455 0.58371346 0.42144523
0.38082455 0.98543214 0.26248453
0.01456795 0.39539241 0.26248455
0.60460778 0.61917540 0.26248459
0.99999991 0.00000021 0.68470221
0.99998498 0.00000904 0.51532618
0.00000157 0.00000013 0.34591277
0.00002013 0.00000713 0.17353762
0.00000000 0.00000000 0.76913735
0.99999688 0.00000296 0.60089715
0.99998045 0.00000962 0.42907734
0.00000507 0.00000176 0.26248461
0.64274279 0.97580267 0.77935451
0.02419733 0.66694013 0.77935451
0.33305987 0.35725721 0.77935451
0.58975576 0.96895641 0.61167011
0.03104415 0.62079895 0.61167028
0.37920098 0.41024507 0.61167027
0.59055977 0.97056416 0.45511100
0.02943638 0.61999670 0.45511149
0.38000432 0.40944015 0.45511111
0.61284861 0.98341179 0.29635505
0.01658562 0.62943448 0.29635475
0.37056398 0.38715001 0.29635472
0.96858753 0.59610039 0.69115142
0.40389957 0.37248713 0.69115141
0.62751287 0.03141245 0.69115141
0.96995972 0.59048652 0.53326790
0.40951298 0.37947285 0.53326782
0.62052764 0.03004004 0.53326784
0.97271029 0.59256873 0.37649631
0.40742808 0.38014306 0.37649658
0.61985041 0.02728500 0.37649643
0.02110260 0.70326311 0.20392378
0.29673702 0.31783982 0.20392368
0.68216092 0.97889775 0.20392388
0.00000001 0.99999997 0.72646176
0.00000606 0.99999548 0.55782343
0.00001308 0.99999513 0.38713788
0.99999003 0.99999668 0.21928532
0.00000000 0.00000000 0.81293345
0.00000057 0.99999930 0.64271091
0.00003025 0.99998404 0.47119135
0.99998850 0.99999700 0.30429986
0.71702117 0.96274070 0.83023078
0.03725930 0.75428047 0.83023078
0.24571953 0.28297883 0.83023078
0.70933310 0.91385865 0.65241559
0.08614161 0.79547410 0.65241562
0.20452550 0.29066696 0.65241560
0.71836059 0.91494835 0.49484500
0.08504973 0.80341473 0.49484701
0.19658727 0.28163801 0.49484577
0.70719708 0.91034741 0.33770418
0.08965691 0.79685108 0.33770334
0.20314791 0.29280425 0.33770340
0.92604826 0.70787400 0.73421003
0.29212599 0.21817426 0.73421003
0.78182574 0.07395173 0.73421003
0.91386965 0.71330120 0.57381333
0.28669732 0.20056830 0.57381325
0.79943655 0.08612728 0.57381287
0.91159590 0.70961617 0.41642397
0.29038579 0.20197703 0.41642396
0.79800972 0.08841355 0.41642293
0.92393919 0.69932513 0.25267671
0.30067603 0.22461467 0.25267650
0.77538588 0.07606046 0.25267697
0.83916333 0.32335540 0.77955421
0.67664460 0.51580793 0.77955421
0.48419207 0.16083667 0.77955421
0.81040879 0.28778858 0.61830145
0.71221117 0.52261997 0.61830151
0.47737997 0.18959118 0.61830150
0.81002412 0.28702464 0.46261971
0.71297540 0.52299980 0.46261953
0.47700042 0.18997575 0.46261967
0.82209367 0.30202153 0.30369911
0.69797697 0.52007116 0.30369926
0.47992793 0.17790508 0.30369919
0.29337882 0.81493574 0.69704075
0.18506426 0.47844307 0.69704074
0.52155693 0.70662119 0.69704074
0.28683117 0.80984849 0.54038889
0.19015147 0.47698246 0.54038886
0.52301762 0.71316897 0.54038882
0.28872072 0.81145068 0.38446134
0.18854715 0.47727246 0.38446114
0.52272552 0.71127556 0.38446121
0.35408090 0.86745725 0.21426320
0.13254274 0.48662354 0.21426321
0.51337664 0.64591935 0.21426325
0.21133186 0.27905574 0.95839297
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
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
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
0.50000000 0.50000000 0.00000000
0.00000000 0.50000000 0.00000000
0.25000000
0.25000000
0.25000000
0.25000000
Si48N64 F atom CPU *28 (VASP)
F
normal
400.00000000
627.11200000
0.00001000
38
11
336
-1
-1
519.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
0.00000000 0.00000000 0.00000000
-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 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
0.00100000
0.00000001
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
36
36
196
72
72
392
F
100
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
100
256
16.00000000
2
0.00001000
0
0.75000000 1.11000000 0.72000000
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
28
4
-1
T
F
F
F
F
F
3
-1
F
14.00100000 28.08500000 18.99800000
0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
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
9.95330484
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
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
113
3
ion
element
atomtype
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
N 1
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
F 3
type
atomspertype
element
mass
valence
pseudopotential
64N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
48Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
1F 18.99800000 7.00000000 PAW_PBE F 08Apr2002
7.38329000 0.00000000 0.00000000
-3.69164500 6.39411670 0.00000000
0.00000000 0.00000000 39.70672000
1874.53907886
0.13544098 0.07819688 0.00000000
0.00000000 0.15639377 0.00000000
0.00000000 0.00000000 0.02518465
0.05372078 0.42902064 0.81920741
0.57097936 0.62470013 0.81920741
0.37529987 0.94627922 0.81920741
0.01309520 0.41809945 0.65490301
0.58190053 0.59499578 0.65490302
0.40500426 0.98690477 0.65490302
0.01184874 0.41705778 0.49922939
0.58294255 0.59479090 0.49922938
0.40520905 0.98815107 0.49922938
0.00577485 0.41073429 0.34341567
0.58926735 0.59504313 0.34341582
0.40495936 0.99422476 0.34341586
0.42169617 0.02557556 0.73322811
0.97442444 0.39612060 0.73322811
0.60387939 0.57830383 0.73322811
0.41728536 0.01179420 0.57699354
0.98820566 0.40549094 0.57699354
0.59450857 0.58271463 0.57699354
0.41628898 0.01110129 0.42144528
0.98889992 0.40518681 0.42144552
0.59481455 0.58371346 0.42144523
0.38082455 0.98543214 0.26248453
0.01456795 0.39539241 0.26248455
0.60460778 0.61917540 0.26248459
0.99999991 0.00000021 0.68470221
0.99998498 0.00000904 0.51532618
0.00000157 0.00000013 0.34591277
0.00002013 0.00000713 0.17353762
0.00000000 0.00000000 0.76913735
0.99999688 0.00000296 0.60089715
0.99998045 0.00000962 0.42907734
0.00000507 0.00000176 0.26248461
0.64274279 0.97580267 0.77935451
0.02419733 0.66694013 0.77935451
0.33305987 0.35725721 0.77935451
0.58975576 0.96895641 0.61167011
0.03104415 0.62079895 0.61167028
0.37920098 0.41024507 0.61167027
0.59055977 0.97056416 0.45511100
0.02943638 0.61999670 0.45511149
0.38000432 0.40944015 0.45511111
0.61284861 0.98341179 0.29635505
0.01658562 0.62943448 0.29635475
0.37056398 0.38715001 0.29635472
0.96858753 0.59610039 0.69115142
0.40389957 0.37248713 0.69115141
0.62751287 0.03141245 0.69115141
0.96995972 0.59048652 0.53326790
0.40951298 0.37947285 0.53326782
0.62052764 0.03004004 0.53326784
0.97271029 0.59256873 0.37649631
0.40742808 0.38014306 0.37649658
0.61985041 0.02728500 0.37649643
0.02110260 0.70326311 0.20392378
0.29673702 0.31783982 0.20392368
0.68216092 0.97889775 0.20392388
0.00000001 0.99999997 0.72646176
0.00000606 0.99999548 0.55782343
0.00001308 0.99999513 0.38713788
0.99999003 0.99999668 0.21928532
0.00000000 0.00000000 0.81293345
0.00000057 0.99999930 0.64271091
0.00003025 0.99998404 0.47119135
0.99998850 0.99999700 0.30429986
0.71702117 0.96274070 0.83023078
0.03725930 0.75428047 0.83023078
0.24571953 0.28297883 0.83023078
0.70933310 0.91385865 0.65241559
0.08614161 0.79547410 0.65241562
0.20452550 0.29066696 0.65241560
0.71836059 0.91494835 0.49484500
0.08504973 0.80341473 0.49484701
0.19658727 0.28163801 0.49484577
0.70719708 0.91034741 0.33770418
0.08965691 0.79685108 0.33770334
0.20314791 0.29280425 0.33770340
0.92604826 0.70787400 0.73421003
0.29212599 0.21817426 0.73421003
0.78182574 0.07395173 0.73421003
0.91386965 0.71330120 0.57381333
0.28669732 0.20056830 0.57381325
0.79943655 0.08612728 0.57381287
0.91159590 0.70961617 0.41642397
0.29038579 0.20197703 0.41642396
0.79800972 0.08841355 0.41642293
0.92393919 0.69932513 0.25267671
0.30067603 0.22461467 0.25267650
0.77538588 0.07606046 0.25267697
0.83916333 0.32335540 0.77955421
0.67664460 0.51580793 0.77955421
0.48419207 0.16083667 0.77955421
0.81040879 0.28778858 0.61830145
0.71221117 0.52261997 0.61830151
0.47737997 0.18959118 0.61830150
0.81002412 0.28702464 0.46261971
0.71297540 0.52299980 0.46261953
0.47700042 0.18997575 0.46261967
0.82209367 0.30202153 0.30369911
0.69797697 0.52007116 0.30369926
0.47992793 0.17790508 0.30369919
0.29337882 0.81493574 0.69704075
0.18506426 0.47844307 0.69704074
0.52155693 0.70662119 0.69704074
0.28683117 0.80984849 0.54038889
0.19015147 0.47698246 0.54038886
0.52301762 0.71316897 0.54038882
0.28872072 0.81145068 0.38446134
0.18854715 0.47727246 0.38446114
0.52272552 0.71127556 0.38446121
0.35408090 0.86745725 0.21426320
0.13254274 0.48662354 0.21426321
0.51337664 0.64591935 0.21426325
0.21133186 0.27905574 0.95839297
500.63180778
175830.23462948
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859.11606866
17884.84501523
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390.23264220
22533.00568155
2677.69948201
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