vasp
6.3.2
27Jun22 (build Oct 31 2022 01:10:08) complex parallel
Lin64
2023 04 06
09:00:38
M6_job49 continue_001_0.02_D2_accurate_750_321_e5
0
Accurate
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
400
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
0.00761518 0.96726388 0.58337812
0.02129934 0.87149082 0.81635828
0.61344978 0.26985008 0.73100976
0.41337865 0.70450799 0.49146635
0.86615316 0.35960122 0.72384793
0.17638058 0.64231982 0.47210285
0.56638068 0.32285850 0.78828522
0.56372778 0.60394880 0.46355442
0.48700321 0.38321907 0.69932802
0.40335803 0.61642039 0.54782101
0.54006051 0.01743421 0.72497694
0.50909931 0.96243679 0.49413038
0.10617051 0.23044117 0.63857348
0.90073402 0.65134854 0.54433262
0.76191821 0.76707831 0.63863627
0.21235866 0.16185146 0.53079455
0.30499298 0.87992724 0.61241961
0.75663826 0.13436934 0.56979475
0.10290846 0.22235204 0.79541544
0.36264571 0.94782481 0.84450565
0.67097402 0.78329130 0.79453636
0.94172946 0.53747796 0.84532781
0.90339369 0.96446613 0.88847555
0.10390590 0.79276138 0.74544082
0.99764041 0.27959153 0.65934146
0.01343515 0.64649623 0.51467634
0.25379532 0.28183844 0.65635750
0.75541117 0.62366617 0.52516213
0.70493836 0.62602872 0.61850186
0.28221312 0.32991814 0.53582472
0.62827085 0.82325631 0.64027231
0.31662188 0.10395508 0.50893754
0.43183354 0.01495528 0.60121242
0.66305273 0.06402873 0.53665930
0.32923065 0.75775349 0.58619895
0.82919868 0.29771896 0.56124166
0.02174339 0.26141789 0.76465299
0.44555585 0.84657521 0.82956230
0.26953845 0.27998513 0.78745371
0.44619635 0.09656619 0.82745535
0.61408582 0.61552462 0.78725045
0.79511953 0.44898657 0.82858688
0.63546569 0.86442907 0.76293726
0.04190971 0.44474143 0.83478262
0.75334861 0.98712273 0.88714346
0.01005197 0.65890085 0.72583836
0.89639643 0.85674875 0.91642876
0.24359350 0.87017648 0.72556709
1
3
7
8
9
10
15
14
17
20
23
22
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
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.33333333 0.50000000 0.00000000
0.16666667
0.33333333
0.16666667
0.33333333
M6_job49 continue_001_0.02_D2_accurate_7
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
400
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
400
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
-0.84910000
0.12340000
1.00000000
0.00000000
0
11.60053492
1.00000000
F
F
F
F
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
1
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
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
0.98743953 0.97982435 0.58337812
0.48743953 0.47982435 0.58337812
0.94639508 0.92509574 0.81635828
0.44639508 0.42509574 0.81635828
0.44164993 0.82820015 0.73100976
0.55894332 0.14556467 0.49146635
0.94164993 0.32820015 0.73100976
0.05894332 0.64556467 0.49146635
0.11287719 0.24672403 0.72384793
0.90935020 0.73296962 0.47210285
0.61287719 0.74672403 0.72384793
0.40935020 0.23296962 0.47210285
0.44461959 0.87823891 0.78828522
0.58383829 0.02011051 0.46355442
0.94461959 0.37823891 0.78828522
0.08383829 0.52011051 0.46355442
0.43511114 0.94810793 0.69932802
0.50988921 0.10653118 0.54782101
0.93511114 0.44810793 0.69932802
0.00988921 0.60653118 0.54782101
0.27874736 0.73868685 0.72497694
0.73576805 0.22666874 0.49413038
0.77874736 0.23868685 0.72497694
0.23576805 0.72666874 0.49413038
0.16830584 0.06213533 0.63857348
0.77604128 0.87530726 0.54433262
0.66830584 0.56213533 0.63857348
0.27604128 0.37530726 0.54433262
0.26449826 0.50258005 0.63863627
0.68710506 0.47474640 0.53079455
0.76449826 0.00258005 0.63863627
0.18710506 0.97474640 0.53079455
0.09246011 0.78746713 0.61241961
0.94550380 0.18886554 0.56979475
0.59246011 0.28746713 0.61241961
0.44550380 0.68886554 0.56979475
0.16263025 0.05972179 0.79541544
0.15523526 0.79258955 0.84450565
0.66263025 0.55972179 0.79541544
0.65523526 0.29258955 0.84450565
0.22713266 0.55615864 0.79453636
0.23960371 0.29787425 0.84532781
0.72713266 0.05615864 0.79453636
0.73960371 0.79787425 0.84532781
0.43392991 0.53053622 0.88847555
0.44833364 0.34442774 0.74544082
0.93392991 0.03053622 0.88847555
0.94833364 0.84442774 0.74544082
0.13861597 0.14097556 0.65934146
0.82996569 0.81653054 0.51467634
0.63861597 0.64097556 0.65934146
0.32996569 0.31653054 0.51467634
0.26781688 0.01402156 0.65635750
0.68953867 0.93412750 0.52516213
0.76781688 0.51402156 0.65635750
0.18953867 0.43412750 0.52516213
0.16548354 0.46054518 0.61850186
0.80606563 0.52385251 0.53582472
0.66548354 0.96054518 0.61850186
0.30606563 0.02385251 0.53582472
0.22576358 0.59749273 0.64027231
0.71028848 0.39366660 0.50893754
0.72576358 0.09749273 0.64027231
0.21028848 0.89366660 0.50893754
0.22339441 0.79156087 0.60121242
0.86354073 0.20048800 0.53665930
0.72339441 0.29156087 0.60121242
0.36354073 0.70048800 0.53665930
0.04349207 0.71426142 0.58619895
0.06345882 0.23426014 0.56124166
0.54349207 0.21426142 0.58619895
0.56345882 0.73426014 0.56124166
0.14158064 0.11983725 0.76465299
0.14606553 0.70050968 0.82956230
0.64158064 0.61983725 0.76465299
0.64606553 0.20050968 0.82956230
0.27476179 0.00522334 0.78745371
0.27138127 0.82518492 0.82745535
0.77476179 0.50522334 0.78745371
0.77138127 0.32518492 0.82745535
0.11480522 0.50071940 0.78725045
0.12205305 0.32693352 0.82858688
0.61480522 0.00071940 0.78725045
0.62205305 0.82693352 0.82858688
0.24994738 0.61448169 0.76293726
0.24332557 0.20141586 0.83478262
0.74994738 0.11448169 0.76293726
0.74332557 0.70141586 0.83478262
0.37023567 0.61688706 0.88714346
0.33447641 0.32442444 0.72583836
0.87023567 0.11688706 0.88714346
0.83447641 0.82442444 0.72583836
0.87657259 0.98017616 0.91642876
0.05688499 0.81329149 0.72556709
0.37657259 0.48017616 0.91642876
0.55688499 0.31329149 0.72556709
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