vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 04 28
23:26:25
(SiO2)72 , quasi-shifts, GW0 DFT GGA PBE, Gaussian smear (after MD NPT test-2)
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00000001
-0.02000000
0
2
1
400.00000000
4146
1.11000000 0.73000000
Auto
1
0.20000000
1
T
T
1
14.88018712 0.00000000 0.00000000
0.00000000 14.88018712 0.00000000
0.00000000 0.00000000 12.67431531
2806.34649957
0.06720346 0.00000000 0.00000000
0.00000000 0.06720346 0.00000000
0.00000000 0.00000000 0.07889973
0.00441327 0.97818300 0.97263400
0.15979400 0.19392600 0.09977170
0.06628620 0.03739000 0.23371500
0.20081500 0.18038000 0.34301900
0.96867200 0.17070400 0.68451900
0.17241700 0.18575000 0.65381300
0.98743400 0.96508400 0.71014900
0.14698100 0.11982100 0.87831300
0.09378530 0.41371400 0.06767460
0.20350300 0.57951700 0.15503700
0.03573350 0.31277200 0.28029100
0.17911100 0.53906700 0.39513200
0.02006810 0.38102000 0.67665500
0.25520000 0.38208800 0.73706500
0.96508800 0.31246900 0.90958300
0.13308800 0.52502500 0.85489700
0.88613800 0.59886100 0.98938400
0.19401500 0.89901000 0.11107200
0.03619450 0.70557400 0.17899100
0.12724900 0.82692000 0.33861800
0.97343800 0.63742700 0.42567100
0.07497830 0.80824600 0.57758600
0.02661780 0.71075300 0.81006900
0.16252200 0.87332700 0.86335700
0.31069000 0.07501090 0.01380940
0.54647100 0.19202500 0.14536500
0.49217400 0.89308100 0.34136700
0.51813700 0.10675100 0.36591400
0.32891400 0.10476100 0.51388800
0.53163900 0.18775600 0.67280400
0.26331500 0.84346600 0.66408600
0.48802300 0.13649900 0.91078200
0.44319300 0.41964500 0.14210900
0.50713900 0.62008500 0.19269600
0.37575600 0.27781700 0.29838100
0.52810800 0.52466400 0.44559100
0.15511400 0.34803900 0.49168600
0.50008100 0.43067600 0.65451500
0.36467200 0.30218600 0.53556900
0.43083700 0.42803400 0.89802600
0.26388000 0.69041500 0.94138500
0.61545400 0.72205900 0.01488580
0.41969500 0.80229100 0.11962400
0.31222600 0.82254200 0.43981400
0.35514400 0.62523100 0.49189000
0.62645500 0.83228100 0.51924500
0.33361800 0.57466100 0.73205700
0.41720800 0.79214600 0.79733900
0.67848300 0.93777200 0.99000300
0.84018800 0.21892100 0.07698260
0.69674200 0.05031620 0.20673600
0.90246200 0.15358900 0.30260900
0.75224400 0.98628600 0.46885600
0.80842800 0.17730300 0.52981900
0.51007500 0.97689600 0.75624000
0.81844200 0.07245030 0.92020700
0.68805500 0.35507900 0.05796920
0.93263900 0.51096900 0.20139800
0.60765100 0.35943000 0.30563600
0.77032200 0.48807500 0.35147700
0.66829600 0.34463800 0.54742000
0.84506900 0.49543900 0.58786900
0.61815600 0.33214500 0.83407100
0.79088900 0.44922800 0.87968500
0.53939200 0.61268100 0.81536300
0.84010300 0.78822600 0.05966550
0.66328300 0.67251700 0.34238300
0.76250500 0.84814100 0.27183600
0.65981700 0.62612300 0.61361900
0.83934100 0.80099200 0.48352400
0.64279300 0.80868400 0.77592500
0.84477600 0.84836600 0.82095400
0.06375440 0.05919350 0.90390500
0.10041700 0.10382600 0.14312400
0.09885700 0.29995800 0.18496000
0.25692600 0.14777700 0.08895220
0.14874700 0.09462210 0.30549700
0.26969400 0.12727700 0.41913500
0.08740470 0.27357600 0.37112300
0.27875500 0.23158000 0.28990800
0.06662340 0.17248500 0.63942600
0.25081400 0.12010400 0.60207600
0.98216900 0.27603300 0.79363800
0.37993500 0.30743000 0.41289700
0.97200700 0.07064290 0.71418300
0.23914900 0.06633740 0.92325100
0.13341600 0.18491600 0.97484600
0.17339400 0.17579000 0.77733600
0.10384500 0.49765800 0.97486500
0.17771900 0.46679800 0.11147400
0.11894000 0.64550900 0.15587600
0.25970900 0.63417800 0.05806260
0.07089580 0.37077700 0.56581100
0.18144600 0.44078300 0.44432400
0.09029430 0.57375400 0.43883600
0.20640300 0.55503800 0.27430800
0.11189700 0.41274800 0.73596400
0.21889100 0.30919600 0.57592500
0.21190300 0.41397300 0.84320200
0.26631300 0.58391500 0.44717400
0.33845800 0.37216600 0.80299900
0.21730000 0.58838800 0.84676100
0.95210800 0.66430700 0.92363300
0.28740000 0.48424900 0.69971300
0.18498700 0.87542500 0.98456700
0.28917200 0.85395300 0.11923100
0.06298900 0.96450600 0.07956700
0.28594000 0.99019100 0.07570380
0.09907480 0.79373000 0.17636000
0.22926700 0.81533000 0.36770300
0.12918800 0.90950300 0.26911900
0.46825000 0.85642600 0.22659800
0.02784800 0.68743100 0.51657600
0.17414600 0.79665100 0.62273500
0.02958690 0.90640300 0.62244000
0.08037280 0.82998700 0.45228600
0.02270910 0.72322600 0.68632000
0.15312200 0.76965400 0.87122900
0.04236540 0.93668200 0.80933000
0.22806400 0.88390000 0.77158100
0.53346900 0.16833700 0.01975730
0.63539700 0.12356000 0.16008500
0.53428400 0.40759500 0.20133000
0.59649000 0.28243100 0.15030400
0.49360500 0.00596702 0.32807000
0.61444200 0.07438030 0.32985100
0.43982900 0.19266100 0.27371200
0.57567300 0.22560500 0.30835000
0.42940200 0.09671500 0.47956000
0.54569400 0.08362780 0.68617600
0.40484900 0.21274400 0.57987300
0.61175400 0.25725000 0.57275800
0.47805900 0.19146300 0.79730100
0.51032500 0.03819300 0.86021500
0.38979900 0.11794200 0.94846300
0.60804400 0.21878800 0.74187200
0.42192700 0.40541500 0.01579670
0.45195800 0.52696200 0.17654200
0.43703800 0.71454600 0.19181100
0.59579200 0.65077000 0.92014500
0.38258600 0.35614500 0.22306700
0.59063900 0.39770200 0.41743600
0.43455200 0.57530700 0.43606600
0.57696600 0.63910700 0.28571400
0.42554100 0.36265400 0.60595400
0.59756200 0.39021100 0.63645200
0.49608200 0.49282900 0.56107100
0.60053900 0.59841600 0.47902100
0.52345300 0.37398800 0.86704300
0.48363500 0.51861700 0.89881700
0.42756600 0.53249900 0.74143100
0.61907300 0.59751200 0.72166900
0.33521300 0.68659100 0.85229400
0.57452500 0.64978900 0.09335080
0.50928900 0.78665500 0.05033060
0.63461400 0.82181000 0.89171600
0.33206000 0.75011400 0.00251379
0.56394200 0.84806200 0.42115400
0.39451200 0.86808300 0.39187400
0.65320500 0.97464900 0.12925200
0.34781100 0.73056200 0.47138000
0.70414900 0.77477200 0.46648800
0.29689500 0.87375500 0.54822300
0.67839100 0.92527100 0.52397500
0.33791100 0.61076100 0.61565900
0.50472800 0.74473600 0.77689300
0.35552700 0.80244900 0.69869800
0.45506400 0.89587900 0.79493600
0.71648700 0.02352120 0.90964900
0.80103300 0.16216600 0.98645300
0.77366200 0.29645100 0.07886680
0.91983600 0.25045600 0.00358398
0.81696200 0.13463300 0.21713100
0.97113700 0.07620630 0.27860200
0.86375200 0.17465000 0.41947800
0.96070500 0.24171300 0.26936900
0.76330300 0.08177590 0.51740500
0.88972800 0.17906500 0.60999800
0.74878700 0.26657300 0.54244000
0.98451300 0.47607400 0.63767800
0.60410800 0.91044400 0.75537900
0.91157500 0.02267350 0.97890100
0.65616500 0.31333700 0.94876800
0.88976800 0.38347800 0.88912800
0.74288400 0.43530300 0.01080840
0.99379100 0.42483200 0.20180700
0.92307600 0.54888000 0.08526800
0.90762500 0.52782900 0.90244000
0.70347400 0.41154300 0.30510600
0.84479400 0.48332900 0.26598200
0.72332300 0.58612200 0.31506300
0.96360200 0.59473500 0.25965900
0.76904200 0.44637000 0.52364700
0.88082800 0.40472500 0.63281800
0.75412000 0.58518600 0.63086500
0.87466200 0.53608000 0.45734000
0.69758900 0.40068000 0.81531000
0.03634530 0.36012300 0.98040000
0.77957600 0.55317300 0.91108300
0.05176200 0.60417300 0.79827600
0.75411300 0.73489100 0.03927640
0.91074700 0.71726800 0.08215570
0.77492700 0.01688440 0.05987770
0.91767000 0.86782800 0.95501400
0.69876500 0.76092600 0.27771900
0.03989220 0.71431500 0.30274200
0.74095900 0.97430600 0.34886200
0.81398700 0.83211700 0.16831100
0.83686700 0.81345900 0.36349100
0.89287400 0.71133500 0.46962500
0.64367700 0.72600800 0.62556600
0.83930500 0.91273600 0.49518100
0.74858900 0.83145900 0.76947000
0.91644600 0.75612700 0.79863800
0.76265000 0.87811700 0.96165500
0.89703200 0.91395900 0.74269300
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
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38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
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60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
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78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
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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
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149
150
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152
153
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155
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182
183
184
185
186
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189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
3 3 3
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.00000000 0.33333333
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.33333333 0.33333333 0.00000000
-0.33333333 0.33333333 0.00000000
0.00000000 0.00000000 0.33333333
0.33333333 0.00000000 0.33333333
0.00000000 0.33333333 0.33333333
-0.33333333 0.00000000 0.33333333
0.00000000 -0.33333333 0.33333333
0.33333333 0.33333333 0.33333333
-0.33333333 0.33333333 0.33333333
-0.33333333 -0.33333333 0.33333333
0.33333333 -0.33333333 0.33333333
0.03703704
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
(SiO2)72 , quasi-shifts, GW0 DFT GGA PBE
F
normal
400.00000000
605.39200000
0.00000001
38
10
4146
-1
-1
1152.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000
-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 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 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
0.00000000
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
80
80
64
160
160
128
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
1.11000000 0.73000000
301
10.00000000
-10.00000000
0.00000000
1
T
F
T
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000
0.00000000 0.00000000
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
7.79540694
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
216
2
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 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
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
type
atomspertype
element
mass
valence
pseudopotential
72Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
144O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
14.88018712 0.00000000 0.00000000
0.00000000 14.88018712 0.00000000
0.00000000 0.00000000 12.67431531
2806.34649957
0.06720346 0.00000000 0.00000000
0.00000000 0.06720346 0.00000000
0.00000000 0.00000000 0.07889973
0.00441327 0.97818300 0.97263400
0.15979400 0.19392600 0.09977170
0.06628620 0.03739000 0.23371500
0.20081500 0.18038000 0.34301900
0.96867200 0.17070400 0.68451900
0.17241700 0.18575000 0.65381300
0.98743400 0.96508400 0.71014900
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