vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 26
23:25:20
KC4P quasi-particle(low scaling) GW0, Meta-GGA MBJLDA
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00000001
-0.02000000
0
2
1
400.00000000
3894
0.77000000 1.11000000 0.73000000
Auto
0
0.05000000
1
T
T
1
1
1
1
16.00963904 0.00000000 0.00000000
0.00000000 16.00963904 0.00000000
0.00000000 0.00000000 13.63633478
3495.10908829
0.06246237 0.00000000 0.00000000
0.00000000 0.06246237 0.00000000
0.00000000 0.00000000 0.07333349
0.06729350 0.05937860 0.11037500
0.28503900 0.15697000 0.14379100
0.07997810 0.23156300 0.32080600
0.22770900 0.20836600 0.47255400
0.11599100 0.42568300 0.34720900
0.71365800 0.19704900 0.65848000
0.10619900 0.17647100 0.73864200
0.28593000 0.16973600 0.55198100
0.34652100 0.04258020 0.98708500
0.58510800 0.35127700 0.34275500
0.22383400 0.42496600 0.95416700
0.05252970 0.31070400 0.65884200
0.09972650 0.10178100 0.93846200
0.20088800 0.53266400 0.79047200
0.01072800 0.59016100 0.83755100
0.97196000 0.88625400 0.85388500
0.21260800 0.08134840 0.32773900
0.76302000 0.98657300 0.35372800
0.98722200 0.65701100 0.76605900
0.22746600 0.15436200 0.24326400
0.22280600 0.59566800 0.99586000
0.40493800 0.29877500 0.33031700
0.66909000 0.19614500 0.57904200
0.72866200 0.13943800 0.07142470
0.57152500 0.22147300 0.03702140
0.20052900 0.14477200 0.73349700
0.57274900 0.56881300 0.18065300
0.57117200 0.53116800 0.97722800
0.36003300 0.45409100 0.16893300
0.67956500 0.42239300 0.17250200
0.14011600 0.93763900 0.37709500
0.22203300 0.37898300 0.58000000
0.55405500 0.44614500 0.94499600
0.53649900 0.37147600 0.91038400
0.45897000 0.65571200 0.04025320
0.29943900 0.82884800 0.14432600
0.29146200 0.76716800 0.34962700
0.35793300 0.68705900 0.86155300
0.34564000 0.82919200 0.06099000
0.26170500 0.80326500 0.82463400
0.12953800 0.86965500 0.43597200
0.98681200 0.97922500 0.66116600
0.75684100 0.31191800 0.80284000
0.80936400 0.31365000 0.19812700
0.82425300 0.77820200 0.21774200
0.90115500 0.83614400 0.18861800
0.57267700 0.79681600 0.99408400
0.51289700 0.59811900 0.66615200
0.96581600 0.82490900 0.52192000
0.90357700 0.40794500 0.69934100
0.84849500 0.70895400 0.89136700
0.95282500 0.73484400 0.57811600
0.13866000 0.15402200 0.44564700
0.89710100 0.93501400 0.19295400
0.73197700 0.97146000 0.46905900
0.04685020 0.14822300 0.63763700
0.08160390 0.87708000 0.57686700
0.05352820 0.19190200 0.91612900
0.97859100 0.32245200 0.06057740
0.15850800 0.53436400 0.07911610
0.05491230 0.37504600 0.27373200
0.26339100 0.49541100 0.34869700
0.10988000 0.38722200 0.55014500
0.18954700 0.43399400 0.83154000
0.92684400 0.58493600 0.92355700
0.15382800 0.76270200 0.39671600
0.06358980 0.60190100 0.29981700
0.02860010 0.63265200 0.52203400
0.06095560 0.96635000 0.80941300
0.24093600 0.13506500 0.02675170
0.49317300 0.24355400 0.95557300
0.43083500 0.16486800 0.16734000
0.46829200 0.20094500 0.43572400
0.22803900 0.85287600 0.72334600
0.24289300 0.06156210 0.77217400
0.26244600 0.35105200 0.04226500
0.25847800 0.29265200 0.33900700
0.65698300 0.56041000 0.10812800
0.59135300 0.53055400 0.65695000
0.30284000 0.24502300 0.64908400
0.06744730 0.73373000 0.79882900
0.49965200 0.64503200 0.21591700
0.33199300 0.67264300 0.31897000
0.33404300 0.86943900 0.24438100
0.29457700 0.45806200 0.57063900
0.35464100 0.68551400 0.03828360
0.34819600 0.58531300 0.72395800
0.29717000 0.90709900 0.98454400
0.58226100 0.04046150 0.10102400
0.81532100 0.09785070 0.10442300
0.52192300 0.87256300 0.03043950
0.71575000 0.95649800 0.24471200
0.66510800 0.19811900 0.44544800
0.85289000 0.92646600 0.65705200
0.87354300 0.73809200 0.66456100
0.80648400 0.20987100 0.72047900
0.70486300 0.27519200 0.03252210
0.89617300 0.60767500 0.15268800
0.45732300 0.38150800 0.26976900
0.87291700 0.43245500 0.24104300
0.67006200 0.41407900 0.32890600
0.01700850 0.51942500 0.69599700
0.66175100 0.37937600 0.77223400
0.86350100 0.38373300 0.89006400
0.53587800 0.63498900 0.88158200
0.93015500 0.85332700 0.95620100
0.72914400 0.73432700 0.25223400
0.90711600 0.84144700 0.40911500
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0.37886100 0.08595650 0.90979900
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0.78639500 0.07984690 0.99410500
0.37132700 0.51297700 0.10648100
0.12293600 0.55279300 0.18269600
0.13233200 0.53215300 0.34115700
0.21235600 0.37456400 0.31573700
0.01264890 0.60949000 0.40957400
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0.27450800 0.06900580 0.39103000
0.39385800 0.19630700 0.54574800
0.09552640 0.70208700 0.48318500
0.31233100 0.50040500 0.44691400
0.07916770 0.27922400 0.72624600
0.30472200 0.33900300 0.65219900
0.24962100 0.52346800 0.90213900
0.24957000 0.83676000 0.26006100
0.25095700 0.89292800 0.88759100
0.10886300 0.70470900 0.32886000
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0.35103600 0.08297060 0.09996380
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0.09432630 0.94941500 0.66123100
0.16533400 0.75152700 0.79999400
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0.12151900 0.04823020 0.83713100
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0.84858600 0.00305079 0.10422900
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0.28197000 0.25444100 0.07469530
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0.77808800 0.96516000 0.58216300
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0.72902300 0.33497500 0.12253200
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0.44087400 0.62725200 0.83922900
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0.50014300 0.09892020 0.14846300
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0.55539800 0.96550800 0.03209360
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0.09786120 0.04330060 0.03891560
0.71673800 0.20664500 0.78551600
0.85414300 0.46885500 0.67139100
0.77814200 0.32783600 0.93391700
0.04379450 0.35721400 0.14216300
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0.86231900 0.49957300 0.91291400
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0.93838300 0.85995700 0.07341710
0.33374100 0.77623700 0.52051900
0.83151100 0.75559500 0.34087600
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0.95125800 0.85940800 0.30160500
0.89782000 0.76171000 0.97952200
0.89321500 0.70512700 0.77698400
0.93523800 0.91610400 0.57456400
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
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31
32
33
34
35
36
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38
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44
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46
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50
51
52
53
54
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58
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62
63
64
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66
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71
72
73
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81
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84
85
86
87
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89
90
91
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95
96
97
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100
101
102
103
104
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108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
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124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
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154
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172
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182
183
184
185
186
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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
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0.33333333 0.00000000 0.33333333
0.00000000 0.33333333 0.33333333
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0.00000000 -0.33333333 0.33333333
0.33333333 0.33333333 0.33333333
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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
KC4P quasi-particle(low scaling) GW0, Me
F
normal
400.00000000
644.87300000
0.00000001
38
10
3894
-1
-1
1080.00000000
0
0
0
0
0.00000000
0
0.05000000
0.50000000
T
T
T
-0.00050000 -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
70
160
160
140
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
0.77000000 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
2
4
-1
T
F
F
F
F
F
3
-1
F
12.01100000 28.08500000 16.00000000
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
-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
9.70863636
1.00000000
F
F
F
F
0
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
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
3
ion
element
atomtype
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 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
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 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
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
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
type
atomspertype
element
mass
valence
pseudopotential
52C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
56Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
108O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
16.00963904 0.00000000 0.00000000
0.00000000 16.00963904 0.00000000
0.00000000 0.00000000 13.63633478
3495.10908829
0.06246237 0.00000000 0.00000000
0.00000000 0.06246237 0.00000000
0.00000000 0.00000000 0.07333349
0.06729350 0.05937860 0.11037500
0.28503900 0.15697000 0.14379100
0.07997810 0.23156300 0.32080600
0.22770900 0.20836600 0.47255400
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