vasp
6.3.2
27Jun22 (build Jan 12 2023 12:37:59) gamma-only parallel
Lin64
2024 04 22
21:36:53
Ru 24 atoms particle above CNT (potential Ru)
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
0.77000000 1.25000000
F
1
0.20000000
1
F
F
F
1
17.00000000 0.00000000 0.00000000
0.00000000 30.00000000 0.00000000
0.00000000 0.00000000 22.00000000
11220.00000000
0.05882353 0.00000000 0.00000000
0.00000000 0.03333333 0.00000000
0.00000000 0.00000000 0.04545455
0.22621835 0.31701982 0.26036660
0.10268656 0.32536597 0.71973311
0.01934473 0.32516149 0.72032934
0.14256724 0.31707100 0.26098342
0.01735510 0.35824808 0.26909618
0.14403615 0.28436673 0.71472283
0.22752035 0.36652999 0.71163976
0.10123708 0.27623487 0.26850627
0.22754581 0.28454002 0.71442150
0.10077548 0.35802994 0.26783737
0.01768844 0.27634501 0.26913260
0.14413411 0.36630924 0.71157844
0.22581377 0.39660804 0.28547610
0.10244124 0.24515179 0.69744022
0.01914199 0.40439074 0.69186676
0.14298347 0.23768720 0.28841623
0.01899640 0.24503575 0.69770775
0.14227614 0.39669496 0.28657560
0.22649139 0.23772320 0.28827584
0.10258291 0.40478816 0.69175867
0.01768922 0.43177010 0.31847612
0.14382990 0.21019302 0.66750174
0.22681089 0.44125421 0.66566202
0.10158342 0.20377754 0.32058860
0.22724462 0.21026839 0.66738248
0.10103583 0.43110389 0.31793790
0.01806866 0.20369038 0.32067301
0.14370092 0.44028401 0.66269272
0.22591349 0.45904207 0.35681617
0.10215435 0.18161214 0.62704183
0.01887897 0.46768177 0.62041514
0.14318078 0.17669149 0.36291744
0.01859581 0.18163585 0.62707068
0.14280855 0.45946094 0.35814349
0.22666975 0.17678750 0.36291086
0.10186415 0.46936658 0.62218283
0.01899875 0.48341501 0.40566540
0.14354652 0.16108055 0.57827593
0.22867762 0.49374404 0.57641693
0.10173658 0.15789460 0.41304645
0.22698311 0.16107195 0.57824923
0.10185064 0.48188254 0.40597429
0.01830567 0.15778591 0.41307300
0.14304231 0.49267622 0.57495966
0.22747631 0.49270450 0.46044615
0.10188021 0.14989486 0.52409514
0.01831677 0.49948863 0.51653055
0.14332400 0.14883702 0.46791719
0.01840874 0.14989724 0.52412863
0.14372385 0.49642418 0.45923648
0.22682303 0.14886217 0.46789885
0.10256482 0.50248679 0.51758998
0.47677437 0.31736780 0.26175229
0.35235463 0.32556635 0.71975401
0.26899420 0.32561507 0.71927404
0.39313815 0.31719340 0.26074937
0.26778594 0.35801892 0.26601607
0.39373364 0.28457349 0.71482071
0.47748938 0.36642892 0.71390568
0.35159706 0.27632776 0.26802448
0.47731948 0.28444070 0.71537172
0.35145721 0.35823237 0.26598615
0.26795108 0.27619185 0.26781023
0.39400632 0.36658958 0.71293835
0.47698272 0.39768018 0.28562480
0.35226362 0.24541251 0.69705407
0.26856729 0.40565947 0.69342750
0.39313041 0.23782772 0.28850476
0.26891314 0.24536769 0.69699853
0.39291779 0.39731995 0.28433319
0.47655240 0.23783563 0.28873432
0.35285645 0.40559778 0.69422902
0.26723337 0.43098662 0.31576225
0.39374802 0.21041337 0.66731379
0.47807030 0.44076719 0.66703374
0.35159374 0.20395166 0.32062069
0.47715677 0.21043728 0.66740738
0.35088782 0.43169223 0.31420148
0.26807197 0.20391217 0.32055863
0.39521562 0.44119594 0.66727204
0.47630526 0.46366236 0.35254535
0.35215900 0.18175559 0.62691534
0.26877853 0.47433177 0.63048506
0.39311013 0.17680297 0.36295715
0.26862444 0.18168331 0.62692873
0.39233521 0.46123723 0.35338231
0.47657713 0.17670100 0.36296460
0.35350832 0.47456462 0.63121305
0.26791733 0.48086289 0.40439089
0.39356383 0.16116369 0.57822631
0.47899926 0.49274010 0.57704298
0.35166966 0.15800381 0.41305635
0.47698925 0.16123392 0.57824450
0.35236473 0.47890370 0.40606563
0.26825787 0.15801853 0.41304423
0.39324694 0.49431449 0.57750273
0.47683232 0.48766790 0.46144163
0.35189291 0.14991979 0.52406922
0.27035905 0.49260744 0.51786629
0.39328692 0.14887003 0.46789764
0.26842875 0.14990098 0.52406924
0.39467478 0.48321305 0.46297701
0.47679094 0.14884912 0.46793384
0.35306849 0.48758818 0.51898933
0.72659254 0.31736456 0.26398685
0.60237755 0.32516798 0.72202973
0.51890613 0.32538668 0.72133681
0.64320832 0.31736615 0.26345750
0.51842866 0.35841245 0.26828642
0.64379349 0.28413454 0.71642679
0.72784854 0.36582200 0.71474306
0.60167786 0.27645160 0.26951442
0.72743515 0.28397913 0.71664173
0.60180371 0.35832261 0.26977692
0.51816113 0.27650290 0.26909792
0.64429118 0.36605891 0.71486148
0.72666261 0.39707472 0.29019529
0.60219036 0.24520926 0.69788384
0.51938617 0.40523650 0.69540132
0.64311017 0.23772153 0.28905698
0.51873488 0.24534151 0.69757265
0.64332024 0.39703643 0.28958108
0.72648099 0.23765150 0.28916246
0.60316968 0.40473597 0.69550542
0.51837493 0.43285126 0.31487225
0.64368836 0.21036549 0.66768550
0.72832489 0.43800213 0.66255088
0.60155066 0.20370617 0.32075728
0.72715112 0.21028359 0.66778706
0.60178457 0.43231565 0.31821555
0.51804388 0.20385189 0.32072322
0.64502107 0.43879999 0.66408723
0.72570780 0.46319406 0.35613680
0.60211744 0.18191759 0.62697040
0.52019451 0.47105842 0.62733130
0.64310550 0.17645241 0.36291981
0.51857358 0.18189708 0.62693312
0.64309487 0.46287466 0.35631618
0.72659419 0.17633571 0.36291376
0.60356072 0.46783507 0.62467211
0.51565629 0.48581495 0.40360910
0.64352046 0.16133205 0.57826346
0.72889446 0.48421841 0.57064441
0.60163311 0.15776591 0.41308120
0.72696368 0.16131004 0.57829149
0.60170776 0.49102017 0.40110104
0.51820890 0.15788333 0.41306628
0.64477844 0.48664038 0.57307915
0.72737298 0.49839352 0.45938278
0.60187657 0.15000788 0.52412510
0.51698606 0.49902669 0.51703973
0.64327411 0.14877995 0.46795048
0.51841853 0.14998453 0.52410057
0.64302769 0.49942179 0.45956871
0.72680476 0.14872787 0.46797053
0.60233891 0.49822895 0.51809350
0.97604409 0.31727989 0.26302181
0.85273782 0.32498172 0.72172512
0.76920733 0.32497059 0.72218003
0.89265328 0.31743287 0.26387291
0.76802544 0.35826766 0.27120856
0.89408937 0.28398421 0.71617381
0.97789003 0.36593595 0.71245991
0.85135879 0.27646904 0.27010696
0.97768031 0.28408460 0.71571001
0.85121926 0.35837667 0.27103262
0.76798194 0.27643989 0.27010486
0.89447859 0.36578047 0.71330935
0.97604976 0.39712932 0.28860786
0.85236143 0.24496224 0.69815517
0.76960160 0.40409389 0.69390190
0.89298245 0.23770058 0.28920062
0.76882427 0.24502133 0.69821278
0.89252945 0.39747545 0.28953520
0.97637484 0.23770742 0.28897844
0.85316590 0.40409729 0.69306143
0.76784679 0.43257022 0.31917061
0.89376077 0.21017101 0.66780317
0.97769034 0.43861779 0.66078316
0.85155815 0.20356978 0.32077775
0.97723851 0.21013110 0.66773910
0.85156952 0.43294960 0.31859670
0.76806178 0.20355373 0.32075715
0.89452606 0.43806391 0.66101519
0.97686926 0.46178581 0.35783736
0.85210942 0.18175238 0.62709283
0.77004675 0.46505426 0.61989489
0.89317970 0.17635483 0.36292468
0.76855229 0.18183644 0.62706068
0.89352611 0.46347592 0.35675768
0.97666618 0.17647238 0.36291848
0.85301188 0.46540507 0.61924575
0.76752370 0.49099707 0.40082879
0.89350078 0.16119077 0.57831553
0.97715730 0.48756490 0.57076980
0.85170281 0.15760524 0.41305627
0.97696352 0.16112548 0.57831410
0.85257506 0.48775841 0.40297073
0.76824844 0.15762149 0.41305159
0.89407336 0.48552415 0.56976565
0.97723415 0.49676598 0.45940246
0.85187400 0.14991606 0.52415421
0.76983701 0.49478201 0.51584141
0.89331400 0.14868099 0.46796234
0.76840256 0.14995626 0.52414877
0.89419168 0.49696982 0.45848327
0.97683171 0.14872624 0.46794740
0.85261722 0.49561040 0.51523933
0.44056615 0.59496732 0.41975264
0.56847067 0.61411583 0.43336941
0.49614520 0.57107832 0.51750748
0.32612350 0.53079683 0.68087338
0.50491409 0.54923293 0.62784722
0.37509451 0.57064504 0.59345496
0.20478633 0.56237062 0.44329634
0.30380097 0.62251586 0.42336816
0.24505799 0.61673126 0.52154870
0.33839541 0.55692143 0.48806229
0.23183135 0.55987074 0.60632212
0.62698803 0.55796875 0.56827174
0.68065975 0.56813225 0.47130002
0.12277543 0.57304256 0.53972262
0.47927429 0.54025108 0.34266359
0.33641768 0.54275290 0.36913783
0.60961742 0.55698678 0.36233139
0.74789620 0.56096871 0.37758805
0.41574806 0.53829490 0.66547254
0.73556184 0.56401444 0.55233502
0.56236284 0.52116839 0.68347891
0.66191796 0.53851383 0.63822598
0.47292798 0.50701622 0.72273178
0.81451798 0.56722034 0.46780133
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
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
1 1 1
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.00000000
Ru 24 atoms particle above CNT (potentia
F
normal
400.00000000
644.87300000
0.00001000
38
11
632
-1
-1
1024.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
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 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 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
200
-5
2
400.00000000
T
F
0.00100000
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
84
150
108
168
300
216
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
0.77000000 1.25000000
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
4
4
-1
T
F
F
F
F
F
3
-1
F
12.01100000 101.07000000
0.00000000 0.00000000
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
29.01724138
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
232
2
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
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
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
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
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
type
atomspertype
element
mass
valence
pseudopotential
208C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
24Ru 101.07000000 8.00000000 PAW_PBE Ru 04Feb2005
17.00000000 0.00000000 0.00000000
0.00000000 30.00000000 0.00000000
0.00000000 0.00000000 22.00000000
11220.00000000
0.05882353 0.00000000 0.00000000
0.00000000 0.03333333 0.00000000
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