vasp
6.3.2
27Jun22 (build Oct 31 2022 01:10:08) complex parallel
Lin64
2023 04 19
11:19:37
M6_101_0.02_D2_accurate_750_131_e5
0
Accurate
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
800
2
1
750.00000000
1.02000000 0.73000000 0.32000000 1.36000000
F
0
0.05000000
1
F
F
F
1
1
27.60090000 0.00000000 0.00000000
0.00000000 7.21047000 0.00000000
0.00000000 0.00000000 23.00000000
4577.35561273
0.03623070 0.00000000 0.00000000
0.00000000 0.13868721 0.00000000
0.00000000 0.00000000 0.04347826
0.30008317 0.69653973 0.18884939
0.80008317 0.30346027 0.18884939
0.04887011 0.19653973 0.19383455
0.54887011 0.80346027 0.19383455
0.39099226 0.19653973 0.37536659
0.89099226 0.80346027 0.37536659
0.13977921 0.69653973 0.38035174
0.63977921 0.30346027 0.38035174
0.07671547 0.34431383 0.22532893
0.57671547 0.65568617 0.22532893
0.28546301 0.69100720 0.25065216
0.78546301 0.30899280 0.25065216
0.35310632 0.74053677 0.18436282
0.85310632 0.25946323 0.18436282
0.29125146 0.51286616 0.16058611
0.79125146 0.48713384 0.16058611
0.94558940 0.97029991 0.14077577
0.44558940 0.02970009 0.14077577
0.03649849 0.47029991 0.32729296
0.53649849 0.52970009 0.32729296
0.97535374 0.57950663 0.15306878
0.47535374 0.42049337 0.15306878
0.37275059 0.30557442 0.12783394
0.87275059 0.69442558 0.12783394
0.17296468 0.39680626 0.25163189
0.67296468 0.60319374 0.25163189
0.17673039 0.49591777 0.13159054
0.67673039 0.50408223 0.13159054
0.09697549 0.69137255 0.17855438
0.59697549 0.30862745 0.17855438
0.16762456 0.84431383 0.41184612
0.66762456 0.15568617 0.41184612
0.27223782 0.84431383 0.15735501
0.77223782 0.15568617 0.15735501
0.36314691 0.34431383 0.34387220
0.86314691 0.65568617 0.34387220
0.06349027 0.19100720 0.13203178
0.56349027 0.80899280 0.13203178
0.37637210 0.19100720 0.43716936
0.87637210 0.80899280 0.43716936
0.15439936 0.69100720 0.31854897
0.65439936 0.30899280 0.31854897
0.99584696 0.24053677 0.19832112
0.49584696 0.75946323 0.19832112
0.44401541 0.24053677 0.37088001
0.94401541 0.75946323 0.37088001
0.08675605 0.74053677 0.38483831
0.58675605 0.25946323 0.38483831
0.05770182 0.01286616 0.22209782
0.55770182 0.98713384 0.22209782
0.38216055 0.01286616 0.34710331
0.88216055 0.98713384 0.34710331
0.14861091 0.51286616 0.40861502
0.64861091 0.48713384 0.40861502
0.40336388 0.47029991 0.24190817
0.90336388 0.52970009 0.24190817
0.06626283 0.07950663 0.33958597
0.56626283 0.92049337 0.33958597
0.37359954 0.07950663 0.22961516
0.87359954 0.92049337 0.22961516
0.46450863 0.57950663 0.41613235
0.96450863 0.42049337 0.41613235
0.97620269 0.80557442 0.25485000
0.47620269 0.19442558 0.25485000
0.46365968 0.80557442 0.31435113
0.96365968 0.19442558 0.31435113
0.06711178 0.30557442 0.44136719
0.56711178 0.69442558 0.44136719
0.17598861 0.89680626 0.13105205
0.67598861 0.10319374 0.13105205
0.26387377 0.89680626 0.43814908
0.76387377 0.10319374 0.43814908
0.26689770 0.39680626 0.31756924
0.76689770 0.60319374 0.31756924
0.26763948 0.99591777 0.31810773
0.76763948 0.00408223 0.31810773
0.17222289 0.99591777 0.25109340
0.67222289 0.00408223 0.25109340
0.26313198 0.49591777 0.43761059
0.76313198 0.50408223 0.43761059
0.18788458 0.19137255 0.36507157
0.68788458 0.80862745 0.36507157
0.25197779 0.19137255 0.20412956
0.75197779 0.80862745 0.20412956
0.34288688 0.69137255 0.39064676
0.84288688 0.30862745 0.39064676
0.49427297 0.97029991 0.42842536
0.99427297 0.02970009 0.42842536
0.96117417 0.93848286 0.10365818
0.46117417 0.06151714 0.10365818
0.05208326 0.43848286 0.29017537
0.55208326 0.56151714 0.29017537
0.96371826 0.07379130 0.15893420
0.46371826 0.92620870 0.15893420
0.05462735 0.57379130 0.34545140
0.55462735 0.42620870 0.34545140
0.98169702 0.46027362 0.17306021
0.48169702 0.53972638 0.17306021
0.97635847 0.55305018 0.11107249
0.47635847 0.44694982 0.11107249
0.34479094 0.38720380 0.13405452
0.84479094 0.61279620 0.13405452
0.87775300 0.71311199 0.08600887
0.37775300 0.28688801 0.08600887
0.96866209 0.21311199 0.27252606
0.46866209 0.78688801 0.27252606
0.13989008 0.34795999 0.24405705
0.63989008 0.65204001 0.24405705
0.16762237 0.50789519 0.27666968
0.66762237 0.49210481 0.27666968
0.18547116 0.38483018 0.10878189
0.68547116 0.61516982 0.10878189
0.17895545 0.46352204 0.17319354
0.67895545 0.53647796 0.17319354
0.08245557 0.57829087 0.19482284
0.58245557 0.42170913 0.19482284
0.26906120 0.30149522 0.18921156
0.76906120 0.69850478 0.18921156
0.38777911 0.43848286 0.27902576
0.88777911 0.56151714 0.27902576
0.38523503 0.57379130 0.22374973
0.88523503 0.42620870 0.22374973
0.07260611 0.96027362 0.35957741
0.57260611 0.03972638 0.35957741
0.36725626 0.96027362 0.20962373
0.86725626 0.03972638 0.20962373
0.45816535 0.46027362 0.39614092
0.95816535 0.53972638 0.39614092
0.06726757 0.05305018 0.29758969
0.56726757 0.94694982 0.29758969
0.37259481 0.05305018 0.27161145
0.87259481 0.94694982 0.27161145
0.46350390 0.55305018 0.45812864
0.96350390 0.44694982 0.45812864
0.00416234 0.88720380 0.24862941
0.50416234 0.11279620 0.24862941
0.43570003 0.88720380 0.32057172
0.93570003 0.11279620 0.32057172
0.09507143 0.38720380 0.43514661
0.59507143 0.61279620 0.43514661
0.47120028 0.21311199 0.29667507
0.97120028 0.78688801 0.29667507
0.20906320 0.84795999 0.13862689
0.70906320 0.15204001 0.13862689
0.23079917 0.84795999 0.43057424
0.73079917 0.15204001 0.43057424
0.29997230 0.34795999 0.32514409
0.79997230 0.65204001 0.32514409
0.18133091 0.00789519 0.10601426
0.68133091 0.99210481 0.10601426
0.25853147 0.00789519 0.46318687
0.75853147 0.99210481 0.46318687
0.27224000 0.50789519 0.29253146
0.77224000 0.49210481 0.29253146
0.27638025 0.88483018 0.29529908
0.77638025 0.11516982 0.29529908
0.16348213 0.88483018 0.27390205
0.66348213 0.11516982 0.27390205
0.25439122 0.38483018 0.46041924
0.75439122 0.61516982 0.46041924
0.26986454 0.96352204 0.35971073
0.76986454 0.03647796 0.35971073
0.16999783 0.96352204 0.20949040
0.66999783 0.03647796 0.20949040
0.26090692 0.46352204 0.39600760
0.76090692 0.53647796 0.39600760
0.17336466 0.07829087 0.38134003
0.67336466 0.92170913 0.38134003
0.26649771 0.07829087 0.18786110
0.76649771 0.92170913 0.18786110
0.35740680 0.57829087 0.37437829
0.85740680 0.42170913 0.37437829
0.07989209 0.80149522 0.19347237
0.57989209 0.19850478 0.19347237
0.35997029 0.80149522 0.37572876
0.85997029 0.19850478 0.37572876
0.17080118 0.30149522 0.37998957
0.67080118 0.69850478 0.37998957
0.47868820 0.93848286 0.46554295
0.97868820 0.06151714 0.46554295
0.47614412 0.07379130 0.41026693
0.97614412 0.92620870 0.41026693
0.56210937 0.71311199 0.48319226
0.06210937 0.28688801 0.48319226
0.42447664 0.25000000 0.19134197
0.92447664 0.75000000 0.19134197
0.12902210 0.68874317 0.09808337
0.62902210 0.31125683 0.09808337
0.21993119 0.18874317 0.28460057
0.71993119 0.81125683 0.28460057
0.51538573 0.75000000 0.37785916
0.01538573 0.25000000 0.37785916
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
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
1 3 1
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.33333333
0.66666667
M6_101_0.02_D2_accurate_750_131_e5
F
accura
750.00000000
605.39200000
0.00001000
38
11
448
-1
-1
640.00000000
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 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 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
250
64
210
500
128
420
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
1.02000000 0.73000000 0.32000000 1.36000000
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
32.06600000 16.00000000 1.00000000 24.30500000
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
14.30423629
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
192
4
ion
element
atomtype
S 1
S 1
S 1
S 1
S 1
S 1
S 1
S 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
Mg 4
Mg 4
Mg 4
Mg 4
Mg 4
Mg 4
Mg 4
Mg 4
type
atomspertype
element
mass
valence
pseudopotential
8S 32.06600000 6.00000000 PAW_PBE S 06Sep2000
80O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
96H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
8Mg 24.30500000 2.00000000 PAW_PBE Mg 13Apr2007
27.60090000 0.00000000 0.00000000
0.00000000 7.21047000 0.00000000
0.00000000 0.00000000 23.00000000
4577.35561273
0.03623070 0.00000000 0.00000000
0.00000000 0.13868721 0.00000000
0.00000000 0.00000000 0.04347826
0.30008317 0.69653973 0.18884939
0.80008317 0.30346027 0.18884939
0.04887011 0.19653973 0.19383455
0.54887011 0.80346027 0.19383455
0.39099226 0.19653973 0.37536659
0.89099226 0.80346027 0.37536659
0.13977921 0.69653973 0.38035174
0.63977921 0.30346027 0.38035174
0.07671547 0.34431383 0.22532893
0.57671547 0.65568617 0.22532893
0.28546301 0.69100720 0.25065216
0.78546301 0.30899280 0.25065216
0.35310632 0.74053677 0.18436282
0.85310632 0.25946323 0.18436282
0.29125146 0.51286616 0.16058611
0.79125146 0.48713384 0.16058611
0.94558940 0.97029991 0.14077577
0.44558940 0.02970009 0.14077577
0.03649849 0.47029991 0.32729296
0.53649849 0.52970009 0.32729296
0.97535374 0.57950663 0.15306878
0.47535374 0.42049337 0.15306878
0.37275059 0.30557442 0.12783394
0.87275059 0.69442558 0.12783394
0.17296468 0.39680626 0.25163189
0.67296468 0.60319374 0.25163189
0.17673039 0.49591777 0.13159054
0.67673039 0.50408223 0.13159054
0.09697549 0.69137255 0.17855438
0.59697549 0.30862745 0.17855438
0.16762456 0.84431383 0.41184612
0.66762456 0.15568617 0.41184612
0.27223782 0.84431383 0.15735501
0.77223782 0.15568617 0.15735501
0.36314691 0.34431383 0.34387220
0.86314691 0.65568617 0.34387220
0.06349027 0.19100720 0.13203178
0.56349027 0.80899280 0.13203178
0.37637210 0.19100720 0.43716936
0.87637210 0.80899280 0.43716936
0.15439936 0.69100720 0.31854897
0.65439936 0.30899280 0.31854897
0.99584696 0.24053677 0.19832112
0.49584696 0.75946323 0.19832112
0.44401541 0.24053677 0.37088001
0.94401541 0.75946323 0.37088001
0.08675605 0.74053677 0.38483831
0.58675605 0.25946323 0.38483831
0.05770182 0.01286616 0.22209782
0.55770182 0.98713384 0.22209782
0.38216055 0.01286616 0.34710331
0.88216055 0.98713384 0.34710331
0.14861091 0.51286616 0.40861502
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