vasp
6.3.2
27Jun22 (build Oct 31 2022 01:10:08) complex parallel
Lin64
2023 04 17
11:50:12
M6_001_two layer_fix 1_0.02_D2_accurate_750_321_e5
0
Accurate
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
800
2
1
750.00000000
1.36000000 1.02000000 0.73000000 0.32000000
F
0
0.05000000
1
F
F
F
1
1
3.60523500 -4.95029500 0.00000000
3.60523500 4.95029500 0.00000000
0.00000000 0.00000000 26.00000000
928.04279330
0.13868721 -0.10100408 0.00000000
0.13868721 0.10100408 0.00000000
0.00000000 0.00000000 0.03846154
0.00000000 0.00000000 0.58826923
0.03874317 0.83874317 0.81825000
0.62567164 0.26740782 0.70158405
0.37432836 0.73259218 0.47495441
0.87536615 0.31326151 0.71307839
0.12463385 0.68673849 0.46346008
0.51710356 0.36491084 0.74274420
0.48289644 0.63508916 0.43379426
0.60440202 0.37667152 0.65079517
0.39559798 0.62332848 0.52574330
0.51084248 0.01488984 0.69703604
0.48915752 0.98511016 0.47950242
0.14880864 0.29179118 0.63036389
0.85119136 0.70820882 0.54617457
0.82425121 0.83476205 0.65223293
0.17574879 0.16523795 0.52430553
0.25490238 0.85624646 0.60737790
0.74509762 0.14375354 0.56916056
0.11517008 0.17844244 0.78982670
0.37844244 0.91517008 0.84667330
0.71216700 0.77966854 0.78938577
0.97966854 0.51216700 0.84711423
0.92542829 0.95731681 0.88381148
0.15731681 0.72542829 0.75268852
0.06463620 0.31232952 0.66134323
0.93536380 0.68767048 0.51519523
0.31396739 0.33361521 0.63889928
0.68603261 0.66638479 0.53763918
0.75384874 0.66669850 0.64910463
0.24615126 0.33330150 0.52743383
0.71527796 0.89082240 0.67198723
0.28472204 0.10917760 0.50455123
0.36324434 0.91116326 0.63588777
0.63675566 0.08883674 0.54065069
0.31279387 0.76098215 0.58402281
0.68720613 0.23901785 0.59251565
0.00488216 0.19103782 0.76279698
0.39103782 0.80488216 0.87370302
0.26881413 0.24697625 0.77368592
0.44697625 0.06881413 0.86281408
0.63442207 0.63523829 0.77111814
0.83523829 0.43442207 0.86538186
0.59351869 0.83352539 0.80599256
0.03352539 0.39351869 0.83050744
0.80016436 0.85641738 0.90446303
0.05641738 0.60016436 0.73203697
0.02965630 0.07333414 0.90621573
0.27333414 0.82965630 0.73028427
1
3
7
8
9
10
15
16
19
20
23
24
25
26
31
32
33
34
37
38
43
44
47
48
49
50
53
54
59
60
63
64
65
66
69
70
73
74
77
78
83
82
87
86
91
92
93
94
3 2 1
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
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0.00000000 0.00000000 0.00000000
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0.00000000 0.50000000 0.00000000
0.33333333 0.50000000 0.00000000
0.16666667
0.33333333
0.16666667
0.33333333
M6_001_two layer_fix 1_0.02_D2_accurate_
F
accura
750.00000000
605.39200000
0.00001000
38
11
224
-1
-1
320.00000000
0
0
0
0
0.00000000
0
0.05000000
0.50000000
T
T
F
0.00000000 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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
750.00000000
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
64
90
240
128
180
480
F
800
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
10.00000000
2
0.00001000
0
1.36000000 1.02000000 0.73000000 0.32000000
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
32
4
-1
T
F
F
F
F
F
3
-1
F
24.30500000 32.06600000 16.00000000 1.00000000
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
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
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0.12340000
1.00000000
0.00000000
0
11.60053492
1.00000000
F
F
F
F
0.10000000
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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
1
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
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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
1
F
F
96
4
ion
element
atomtype
Mg 1
Mg 1
Mg 1
Mg 1
S 2
S 2
S 2
S 2
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
4Mg 24.30500000 2.00000000 PAW_PBE Mg 13Apr2007
4S 32.06600000 6.00000000 PAW_PBE S 06Sep2000
40O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
48H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
7.21047000 0.00000000 0.00000000
0.00000000 9.90059000 0.00000000
0.00000000 0.00000000 26.00000000
1856.08558661
0.13868721 0.00000000 0.00000000
0.00000000 0.10100408 0.00000000
0.00000000 0.00000000 0.03846154
0.00000000 0.00000000 0.58826923
0.50000000 0.50000000 0.58826923
0.93874317 0.90000000 0.81825000
0.43874317 0.40000000 0.81825000
0.44653973 0.82086809 0.70158405
0.55346027 0.17913191 0.47495441
0.94653973 0.32086809 0.70158405
0.05346027 0.67913191 0.47495441
0.09431383 0.21894768 0.71307839
0.90568617 0.78105232 0.46346008
0.59431383 0.71894768 0.71307839
0.40568617 0.28105232 0.46346008
0.44100720 0.92390364 0.74274420
0.55899280 0.07609636 0.43379426
0.94100720 0.42390364 0.74274420
0.05899280 0.57609636 0.43379426
0.49053677 0.88613475 0.65079517
0.50946323 0.11386525 0.52574330
0.99053677 0.38613475 0.65079517
0.00946323 0.61386525 0.52574330
0.26286616 0.75202368 0.69703604
0.73713384 0.24797632 0.47950242
0.76286616 0.25202368 0.69703604
0.23713384 0.74797632 0.47950242
0.22029991 0.07149127 0.63036389
0.77970009 0.92850873 0.54617457
0.72029991 0.57149127 0.63036389
0.27970009 0.42850873 0.54617457
0.32950663 0.50525542 0.65223293
0.67049337 0.49474458 0.52430553
0.82950663 0.00525542 0.65223293
0.17049337 0.99474458 0.52430553
0.05557442 0.80067204 0.60737790
0.94442558 0.19932796 0.56916056
0.55557442 0.30067204 0.60737790
0.44442558 0.69932796 0.56916056
0.14680626 0.03163618 0.78982670
0.14680626 0.76836382 0.84667330
0.64680626 0.53163618 0.78982670
0.64680626 0.26836382 0.84667330
0.24591777 0.53375077 0.78938577
0.24591777 0.26624923 0.84711423
0.74591777 0.03375077 0.78938577
0.74591777 0.76624923 0.84711423
0.44137255 0.51594426 0.88381148
0.44137255 0.28405574 0.75268852
0.94137255 0.01594426 0.88381148
0.94137255 0.78405574 0.75268852
0.18848286 0.12384666 0.66134323
0.81151714 0.87615334 0.51519523
0.68848286 0.62384666 0.66134323
0.31151714 0.37615334 0.51519523
0.32379130 0.00982391 0.63889928
0.67620870 0.99017609 0.53763918
0.82379130 0.50982391 0.63889928
0.17620870 0.49017609 0.53763918
0.21027362 0.45642488 0.64910463
0.78972638 0.54357512 0.52743383
0.71027362 0.95642488 0.64910463
0.28972638 0.04357512 0.52743383
0.30305018 0.58777222 0.67198723
0.69694982 0.41222778 0.50455123
0.80305018 0.08777222 0.67198723
0.19694982 0.91222778 0.50455123
0.13720380 0.77395946 0.63588777
0.86279620 0.22604054 0.54065069
0.63720380 0.27395946 0.63588777
0.36279620 0.72604054 0.54065069
0.03688801 0.72409414 0.58402281
0.96311199 0.27590586 0.59251565
0.53688801 0.22409414 0.58402281
0.46311199 0.77590586 0.59251565
0.09795999 0.09307783 0.76279698
0.09795999 0.70692217 0.87370302
0.59795999 0.59307783 0.76279698
0.59795999 0.20692217 0.87370302
0.25789519 0.98908106 0.77368592
0.25789519 0.81091894 0.86281408
0.75789519 0.48908106 0.77368592
0.75789519 0.31091894 0.86281408
0.13483018 0.50040811 0.77111814
0.13483018 0.29959189 0.86538186
0.63483018 0.00040811 0.77111814
0.63483018 0.79959189 0.86538186
0.21352204 0.62000335 0.80599256
0.21352204 0.17999665 0.83050744
0.71352204 0.12000335 0.80599256
0.71352204 0.67999665 0.83050744
0.32829087 0.52812651 0.90446303
0.32829087 0.27187349 0.73203697
0.82829087 0.02812651 0.90446303
0.82829087 0.77187349 0.73203697
0.05149522 0.02183892 0.90621573
0.05149522 0.77816108 0.73028427
0.55149522 0.52183892 0.90621573
0.55149522 0.27816108 0.73028427
F F F
F F F
T T T
T T T
T T T
F F F
T T T
F F F
T T T
F F F
T T T
F F F
T T T
F F F
T T T
F F F
T T T
F F F
T T T
F F F
T T T
F F F
T T T
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
F F F
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
-3.00000000 0.00000000 0.00010000 0.00010000
212.73864850
71118.47084608
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15095.57570158
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3155.90859679
3155.93185243
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