vasp
6.3.2
27Jun22 (build Jan 12 2023 12:08:26) complex parallel
Lin64
2023 11 23
22:31:02
tert-butanol on methyl-Al2O3-Ge55%, VASP MD nVE 200fs 298K (on-the-fly)
0
Normal
Normal (blocked Davidson)
F
1
2
1
180
2
0
0.00010000
-0.02000000
50
2
0
10
400.00000000
4.00000000
298.00000000
-3.00000000
1.22000000 1.11000000 0.73000000 1.18000000 0.77000000 0.32000000
F
1
0.20000000
-1
F
F
F
1
T
0
12.47140000 0.00000000 0.00000000
-3.04885115 19.22970392 0.00000000
0.00000000 0.00000000 26.00000000
6235.35456617
0.08018346 0.01271301 0.00000000
0.00000000 0.05200288 0.00000000
0.00000000 0.00000000 0.03846154
0.34223882 0.08126420 0.40591884
0.34149196 0.04045112 0.18916839
0.99139747 0.97370312 0.42862108
0.90239972 0.85139793 0.29799872
0.21476689 0.92191650 0.29870878
0.16713878 0.00938202 0.36578322
0.18524196 0.00920112 0.13658682
0.79749608 0.70050822 0.41459085
0.64942411 0.61130644 0.29478794
0.77899196 0.72795112 0.18916839
0.84149196 0.54045112 0.18916839
0.57642093 0.54446576 0.47379330
0.40541301 0.35980837 0.29705836
0.71493862 0.41841436 0.29643063
0.66390464 0.51238031 0.34956688
0.59143230 0.29506060 0.43211790
0.68524196 0.50920112 0.13658682
0.15388738 0.10041224 0.30019378
0.47011937 0.17319120 0.29752673
0.44150338 0.26831777 0.35581168
0.27899196 0.22795112 0.18916839
0.43524196 0.25920112 0.13658682
0.31024196 0.13420112 0.24174997
0.52562180 0.98064929 0.29724775
0.67379744 0.89744172 0.42119001
0.71649196 0.91545112 0.18916839
0.27647103 0.71788514 0.29661434
0.59474132 0.79641703 0.29709008
0.40399196 0.85295112 0.18916839
0.46649196 0.66545112 0.18916839
0.03005140 0.47594187 0.29786260
0.96361643 0.56851152 0.34807719
0.34118166 0.54214761 0.30616220
0.24129957 0.44923741 0.40075790
0.99774196 0.57170112 0.13658682
0.31024196 0.63420112 0.13658682
0.21649196 0.41545112 0.18916839
0.92974544 0.32808519 0.39751678
0.77219936 0.23072492 0.29542934
0.75093149 0.32489190 0.35434798
0.96822967 0.20423479 0.39322660
0.06024196 0.38420112 0.13658682
0.96649196 0.16545112 0.18916839
0.93524196 0.25920112 0.24174997
0.65785615 0.09671784 0.39927209
0.81615168 0.13455528 0.34576207
0.65399196 0.10295112 0.18916839
0.81024196 0.13420112 0.13658682
0.85269507 0.93699469 0.36078983
0.99774196 0.07170112 0.24174997
0.63104493 0.70477357 0.35758403
0.62274196 0.69670112 0.13658682
0.44106211 0.45982413 0.35781752
0.12274196 0.19670112 0.13658682
0.08917867 0.78940035 0.38228630
0.02899196 0.97795112 0.18916839
0.09149196 0.79045112 0.18916839
0.06024196 0.88420112 0.24174997
0.96786733 0.66496116 0.29188921
0.92160707 0.74918480 0.34737607
0.81174108 0.57366510 0.40530941
0.93524196 0.75920112 0.13658682
0.81024196 0.63420112 0.24174997
0.52899196 0.47795112 0.18916839
0.59149196 0.29045112 0.18916839
0.56024196 0.38420112 0.24174997
0.29350015 0.20080655 0.40128551
0.49679579 0.07728787 0.34994852
0.83912710 0.03284735 0.29800054
0.49774196 0.07170112 0.13658682
0.68524196 0.00920112 0.24174997
0.39826143 0.82093683 0.39992119
0.25324739 0.81959164 0.34235574
0.54158860 0.88436407 0.35189586
0.45955360 0.70517782 0.40083197
0.37274196 0.94670112 0.24174997
0.24774196 0.82170112 0.13658682
0.56024196 0.88420112 0.13658682
0.43524196 0.75920112 0.24174997
0.22699559 0.61738551 0.45650639
0.30489783 0.63563183 0.36676213
0.15399196 0.60295112 0.18916839
0.12274196 0.69670112 0.24174997
0.18524196 0.50920112 0.24174997
0.09993095 0.29224739 0.29435372
0.08243549 0.38424284 0.34978852
0.90399196 0.35295112 0.18916839
0.87274196 0.44670112 0.24174997
0.74774196 0.32170112 0.13658682
0.62274196 0.19670112 0.24174997
0.87274196 0.94670112 0.13658682
0.74774196 0.82170112 0.24174997
0.49774196 0.57170112 0.24174997
0.37274196 0.44670112 0.13658682
0.13688397 0.20223115 0.34810499
0.24774196 0.32170112 0.24174997
0.63441734 0.81877431 0.45586523
0.89957708 0.03596280 0.46146487
0.79107446 0.12207736 0.49995613
0.87842857 0.26842266 0.51869136
0.99686066 0.17427810 0.46035387
0.79482780 0.42325202 0.48885129
0.94631735 0.53627336 0.52526474
0.99752406 0.39434316 0.51098584
0.81257273 0.64249682 0.54076256
0.91447971 0.81733608 0.52837304
0.00237039 0.70066043 0.51906611
0.03031715 0.95656484 0.55576993
0.45903565 0.74306933 0.52424694
0.36788766 0.85660542 0.45327802
0.70303362 0.74102029 0.53360127
0.40880010 0.94825712 0.53901602
0.64299708 0.17194027 0.44514157
0.68793173 0.95759695 0.47363650
0.48484509 0.24225761 0.46949918
0.55811910 0.38284314 0.46529244
0.71084035 0.29400893 0.48010400
0.43327916 0.48060093 0.50377458
0.56230033 0.61917845 0.52054681
0.67588262 0.50625195 0.51591980
0.12549635 0.26764864 0.51981006
0.19007464 0.48001635 0.53947868
0.12243508 0.55802230 0.46583843
0.22097959 0.69445391 0.48795192
0.33616419 0.59993347 0.49482161
0.09373388 0.79909811 0.44358798
0.23545097 0.97172229 0.49769451
0.23236657 0.81256629 0.53103921
0.11089634 0.09257764 0.50555438
0.25431392 0.21720081 0.46262980
0.41579275 0.08740751 0.47678073
0.30220338 0.36481441 0.45625769
0.36357363 0.55214134 0.59790439
0.75609984 0.04067613 0.46314890
0.86024234 0.34898735 0.48364240
0.81861308 0.51622600 0.49022159
0.84825916 0.73514623 0.51150259
0.46561376 0.66506026 0.48863029
0.60856795 0.80160864 0.52236664
0.30866354 0.89518583 0.50496721
0.75185043 0.20818761 0.49507433
0.52155774 0.16219779 0.48715009
0.65896457 0.40809686 0.51593648
0.43154528 0.41511383 0.45432705
0.67844713 0.65661294 0.56184020
0.12552824 0.18166068 0.49025953
0.32265788 0.51742921 0.53058073
0.06465934 0.48729607 0.51110405
0.31800724 0.74473630 0.54004922
0.12017291 0.75456102 0.49852193
0.35868813 0.02597454 0.52907095
0.10994822 0.00094877 0.50931901
0.26776469 0.29910454 0.50257231
0.93514463 0.10800181 0.50663701
0.01324920 0.30993296 0.54408248
0.94860911 0.62380428 0.55454193
0.94546269 0.88240135 0.57247018
0.60666678 0.86776221 0.57835469
0.59526800 0.16399500 0.55648565
0.65268859 0.37281515 0.58654608
0.65639622 0.65160124 0.63621993
0.29028285 0.70411461 0.60903454
0.32541819 0.08064482 0.58914762
0.35198527 0.30287978 0.56609066
0.95585151 0.12090099 0.58161368
0.01585978 0.31777841 0.61905614
0.99275530 0.61897378 0.62671412
0.89577297 0.87139121 0.64366263
0.36551362 0.51303323 0.64921413
0.45912702 0.47240148 0.64389875
0.38472922 0.56798326 0.69121826
0.25700675 0.46618309 0.65626625
0.54631951 0.90255897 0.57194952
0.58925188 0.84095753 0.61551394
0.68665298 0.90069007 0.58207186
0.67327290 0.19745093 0.56757046
0.53887143 0.18563775 0.58239376
0.60470309 0.11205484 0.57070383
0.71707841 0.40517221 0.60883086
0.57629424 0.37386352 0.60721756
0.66927435 0.31903389 0.58842040
0.72553944 0.68527543 0.65430227
0.58312067 0.67279266 0.64773318
0.65247557 0.59980126 0.65361593
0.36559588 0.69221958 0.62677923
0.26132288 0.74197523 0.63506009
0.22647871 0.65795359 0.61030870
0.31153698 0.13393792 0.58074596
0.25216927 0.05427267 0.60898667
0.39179483 0.08407463 0.61747650
0.31668772 0.33284591 0.59585131
0.34869619 0.24997299 0.58176960
0.43816645 0.32435977 0.56156444
0.03176153 0.15350754 0.59392841
0.88801049 0.14181173 0.59971608
0.95931205 0.06916302 0.59827620
0.94584262 0.34054706 0.63316596
0.01224505 0.26663699 0.63762501
0.08946313 0.35085195 0.63336592
0.01264136 0.67059711 0.64472339
0.92610539 0.58945764 0.64931070
0.06335501 0.59203070 0.63215712
0.89054861 0.92193887 0.66160292
0.81582948 0.83857465 0.64670491
0.95338142 0.84679486 0.66683817
0.53590292 0.50712234 0.63705159
0.44493641 0.43488939 0.61218964
0.46678679 0.44301399 0.67945039
0.38877397 0.54159387 0.72838019
0.31750024 0.59831052 0.69358022
0.46156232 0.60326549 0.68578756
0.18982674 0.49641752 0.65888842
0.25945528 0.43675403 0.69224839
0.23954619 0.42928027 0.62439817
0.33782191 0.59650098 0.60505084
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
2 1 1
0.00000000 0.00000000 0.00000000
0.50000000 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
0.50000000 0.00000000 0.00000000
0.50000000
0.50000000
tert-butanol on methyl-Al2O3-Ge55%, VASP
F
normal
400.00000000
644.87300000
0.00010000
38
11
798
-1
-1
1321.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
0.00000000 0.00000000 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 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 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
180
-5
2
400.00000000
T
F
0.00100000
0.00000003
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
96
128
128
192
256
F
50
0
0
2
0.00000000
-0.02000000
0
4.00000000
-3.00000000
1.00000000
298.00000000
298.00000000
10
1
256
10.00000000
0
0.00001000
0
1.22000000 1.11000000 0.73000000 1.18000000 0.77000000 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
38
4
-1
T
F
F
F
F
F
3
-1
F
72.61000000 28.08500000 16.00000000 26.98100000 12.01100000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 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
17.40098949
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
215
6
ion
element
atomtype
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 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
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
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
Al 4
C 5
C 5
C 5
C 5
C 5
C 5
C 5
C 5
C 5
C 5
C 5
C 5
C 5
C 5
C 5
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
type
atomspertype
element
mass
valence
pseudopotential
54Ge 72.61000000 14.00000000 PAW_PBE Ge_d 03Jul2007
42Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
37O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
24Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001
15C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
43H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
12.47140000 0.00000000 0.00000000
-3.04885115 19.22970392 0.00000000
0.00000000 0.00000000 26.00000000
6235.35456617
0.08018346 0.01271301 0.00000000
0.00000000 0.05200288 0.00000000
0.00000000 0.00000000 0.03846154
0.34223882 0.08126420 0.40591884
0.34149196 0.04045112 0.18916839
0.99139747 0.97370312 0.42862108
0.90239972 0.85139793 0.29799872
0.21476689 0.92191650 0.29870878
0.16713878 0.00938202 0.36578322
0.18524196 0.00920112 0.13658682
0.79749608 0.70050822 0.41459085
0.64942411 0.61130644 0.29478794
0.77899196 0.72795112 0.18916839
0.84149196 0.54045112 0.18916839
0.57642093 0.54446576 0.47379330
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