vasp
6.4.1
05Apr23 (build Apr 16 2023 21:42:41) complex parallel
Lin64
2023 08 17
23:33:48
SiO2 and 5 H atoms MD (nPT MLFF, continue job 2335)
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
0
0.00001000
-0.02000000
10000
3
0
1000
400.00000000
2.00000000
400.00000000
1.11000000 0.73000000 0.32000000
F
1
0.20000000
-1
F
F
F
1
T
1
3
50.00000000 50.00000000 50.00000000
10.00000000
12.48821289 0.00000000 0.00000000
-0.34980086 12.18303628 0.00000000
-0.27260394 0.28861690 10.90532106
1659.18299197
0.08007551 0.00229914 0.00194083
0.00000000 0.08208134 -0.00217234
0.00000000 0.00000000 0.09169835
0.09850863 0.00522732 0.00258081
0.25808567 0.17335102 0.12237112
0.09804603 0.00638732 0.25031781
0.26598053 0.17185194 0.36962802
0.09850863 0.00522732 0.50258081
0.25808567 0.17335102 0.62237112
0.09804603 0.00638732 0.75031781
0.26598053 0.17185194 0.86962802
0.09850863 0.33856065 0.00258081
0.25808567 0.50668436 0.12237112
0.09804603 0.33972066 0.25031781
0.26598053 0.50518527 0.36962802
0.09850863 0.33856065 0.50258081
0.25808567 0.50668436 0.62237112
0.09804603 0.33972066 0.75031781
0.26598053 0.50518527 0.86962802
0.09850863 0.67189399 0.00258081
0.25808567 0.84001769 0.12237112
0.09804603 0.67305399 0.25031781
0.26598053 0.83851860 0.36962802
0.09850863 0.67189399 0.50258081
0.25808567 0.84001769 0.62237112
0.09804603 0.67305399 0.75031781
0.26598053 0.83851860 0.86962802
0.43184196 0.00522732 0.00258081
0.59141900 0.17335102 0.12237112
0.43137937 0.00638732 0.25031781
0.59931386 0.17185194 0.36962802
0.43184196 0.00522732 0.50258081
0.59141900 0.17335102 0.62237112
0.43137937 0.00638732 0.75031781
0.59931386 0.17185194 0.86962802
0.43184196 0.33856065 0.00258081
0.59141900 0.50668436 0.12237112
0.43137937 0.33972066 0.25031781
0.59931386 0.50518527 0.36962802
0.43184196 0.33856065 0.50258081
0.59141900 0.50668436 0.62237112
0.43137937 0.33972066 0.75031781
0.59931386 0.50518527 0.86962802
0.43184196 0.67189399 0.00258081
0.59141900 0.84001769 0.12237112
0.43137937 0.67305399 0.25031781
0.59931386 0.83851860 0.36962802
0.43184196 0.67189399 0.50258081
0.59141900 0.84001769 0.62237112
0.43137937 0.67305399 0.75031781
0.59931386 0.83851860 0.86962802
0.76517530 0.00522732 0.00258081
0.92475234 0.17335102 0.12237112
0.76471270 0.00638732 0.25031781
0.93264719 0.17185194 0.36962802
0.76517530 0.00522732 0.50258081
0.92475234 0.17335102 0.62237112
0.76471270 0.00638732 0.75031781
0.93264719 0.17185194 0.86962802
0.76517530 0.33856065 0.00258081
0.92475234 0.50668436 0.12237112
0.76471270 0.33972066 0.25031781
0.93264719 0.50518527 0.36962802
0.76517530 0.33856065 0.50258081
0.92475234 0.50668436 0.62237112
0.76471270 0.33972066 0.75031781
0.93264719 0.50518527 0.86962802
0.76517530 0.67189399 0.00258081
0.92475234 0.84001769 0.12237112
0.76471270 0.67305399 0.25031781
0.93264719 0.83851860 0.36962802
0.76517530 0.67189399 0.50258081
0.92475234 0.84001769 0.62237112
0.76471270 0.67305399 0.75031781
0.93264719 0.83851860 0.86962802
0.20366623 0.10625152 0.49476244
0.03550164 0.07510590 0.11717824
0.16695850 0.27525144 0.12901919
0.32967944 0.24112669 0.49385275
0.19754445 0.10319981 0.24511711
0.04004004 0.07832818 0.36934190
0.15750794 0.26719448 0.37369518
0.33069209 0.24137469 0.23970396
0.20366623 0.10625152 0.99476244
0.03550164 0.07510590 0.61717824
0.16695850 0.27525144 0.62901919
0.32967944 0.24112669 0.99385275
0.19754445 0.10319981 0.74511711
0.04004004 0.07832818 0.86934190
0.15750794 0.26719448 0.87369518
0.33069209 0.24137469 0.73970396
0.20366623 0.43958485 0.49476244
0.03550164 0.40843923 0.11717824
0.16695850 0.60858478 0.12901919
0.32967944 0.57446002 0.49385275
0.19754445 0.43653315 0.24511711
0.04004004 0.41166152 0.36934190
0.15750794 0.60052782 0.37369518
0.33069209 0.57470802 0.23970396
0.20366623 0.43958485 0.99476244
0.03550164 0.40843923 0.61717824
0.16695850 0.60858478 0.62901919
0.32967944 0.57446002 0.99385275
0.19754445 0.43653315 0.74511711
0.04004004 0.41166152 0.86934190
0.15750794 0.60052782 0.87369518
0.33069209 0.57470802 0.73970396
0.20366623 0.77291819 0.49476244
0.03550164 0.74177256 0.11717824
0.16695850 0.94191811 0.12901919
0.32967944 0.90779336 0.49385275
0.19754445 0.76986648 0.24511711
0.04004004 0.74499485 0.36934190
0.15750794 0.93386115 0.37369518
0.33069209 0.90804136 0.23970396
0.20366623 0.77291819 0.99476244
0.03550164 0.74177256 0.61717824
0.16695850 0.94191811 0.62901919
0.32967944 0.90779336 0.99385275
0.19754445 0.76986648 0.74511711
0.04004004 0.74499485 0.86934190
0.15750794 0.93386115 0.87369518
0.33069209 0.90804136 0.73970396
0.53699956 0.10625152 0.49476244
0.36883498 0.07510590 0.11717824
0.50029183 0.27525144 0.12901919
0.66301277 0.24112669 0.49385275
0.53087778 0.10319981 0.24511711
0.37337337 0.07832818 0.36934190
0.49084127 0.26719448 0.37369518
0.66402542 0.24137469 0.23970396
0.53699956 0.10625152 0.99476244
0.36883498 0.07510590 0.61717824
0.50029183 0.27525144 0.62901919
0.66301277 0.24112669 0.99385275
0.53087778 0.10319981 0.74511711
0.37337337 0.07832818 0.86934190
0.49084127 0.26719448 0.87369518
0.66402542 0.24137469 0.73970396
0.53699956 0.43958485 0.49476244
0.36883498 0.40843923 0.11717824
0.50029183 0.60858478 0.12901919
0.66301277 0.57446002 0.49385275
0.53087778 0.43653315 0.24511711
0.37337337 0.41166152 0.36934190
0.49084127 0.60052782 0.37369518
0.66402542 0.57470802 0.23970396
0.53699956 0.43958485 0.99476244
0.36883498 0.40843923 0.61717824
0.50029183 0.60858478 0.62901919
0.66301277 0.57446002 0.99385275
0.53087778 0.43653315 0.74511711
0.37337337 0.41166152 0.86934190
0.49084127 0.60052782 0.87369518
0.66402542 0.57470802 0.73970396
0.53699956 0.77291819 0.49476244
0.36883498 0.74177256 0.11717824
0.50029183 0.94191811 0.12901919
0.66301277 0.90779336 0.49385275
0.53087778 0.76986648 0.24511711
0.37337337 0.74499485 0.36934190
0.49084127 0.93386115 0.37369518
0.66402542 0.90804136 0.23970396
0.53699956 0.77291819 0.99476244
0.36883498 0.74177256 0.61717824
0.50029183 0.94191811 0.62901919
0.66301277 0.90779336 0.99385275
0.53087778 0.76986648 0.74511711
0.37337337 0.74499485 0.86934190
0.49084127 0.93386115 0.87369518
0.66402542 0.90804136 0.73970396
0.87033289 0.10625152 0.49476244
0.70216831 0.07510590 0.11717824
0.83362516 0.27525144 0.12901919
0.99634610 0.24112669 0.49385275
0.86421112 0.10319981 0.24511711
0.70670671 0.07832818 0.36934190
0.82417460 0.26719448 0.37369518
0.99735876 0.24137469 0.23970396
0.87033289 0.10625152 0.99476244
0.70216831 0.07510590 0.61717824
0.83362516 0.27525144 0.62901919
0.99634610 0.24112669 0.99385275
0.86421112 0.10319981 0.74511711
0.70670671 0.07832818 0.86934190
0.82417460 0.26719448 0.87369518
0.99735876 0.24137469 0.73970396
0.87033289 0.43958485 0.49476244
0.70216831 0.40843923 0.11717824
0.83362516 0.60858478 0.12901919
0.99634610 0.57446002 0.49385275
0.86421112 0.43653315 0.24511711
0.70670671 0.41166152 0.36934190
0.82417460 0.60052782 0.37369518
0.99735876 0.57470802 0.23970396
0.87033289 0.43958485 0.99476244
0.70216831 0.40843923 0.61717824
0.83362516 0.60858478 0.62901919
0.99634610 0.57446002 0.99385275
0.86421112 0.43653315 0.74511711
0.70670671 0.41166152 0.86934190
0.82417460 0.60052782 0.87369518
0.99735876 0.57470802 0.73970396
0.87033289 0.77291819 0.49476244
0.70216831 0.74177256 0.11717824
0.83362516 0.94191811 0.12901919
0.99634610 0.90779336 0.49385275
0.86421112 0.76986648 0.24511711
0.70670671 0.74499485 0.36934190
0.82417460 0.93386115 0.37369518
0.99735876 0.90804136 0.23970396
0.87033289 0.77291819 0.99476244
0.70216831 0.74177256 0.61717824
0.83362516 0.94191811 0.62901919
0.99634610 0.90779336 0.99385275
0.86421112 0.76986648 0.74511711
0.70670671 0.74499485 0.86934190
0.82417460 0.93386115 0.87369518
0.99735876 0.90804136 0.73970396
0.15711563 0.26121670 0.46985288
0.20067616 0.76598820 0.84137499
0.49450858 0.60234406 0.03329104
0.37238652 0.41548733 0.27308102
0.82378230 0.26121670 0.46985288
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
2 2 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 -0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.50000000 0.50000000 -0.00000000
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.50000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.50000000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
SiO2 and 5 H atoms MD (nPT MLFF, continu
F
normal
400.00000000
605.39200000
0.00001000
38
11
704
-1
-1
1157.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
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 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
0.00100000
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
64
60
54
128
120
108
F
10000
0
3
3
0.00000000
-0.02000000
0
2.00000000
-3.00000000
1.00000000
400.00000000
400.00000000
1000
1
256
10.00000000
0
0.00001000
0
1.11000000 0.73000000 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
32
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 1.00000000
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
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
1
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
4.50456921
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
-1
-1
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-1.60000002
-1.60000002
-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
221
3
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
H 3
H 3
H 3
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
72Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
144O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
5H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
12.48821289 0.00000000 0.00000000
-0.34980086 12.18303628 0.00000000
-0.27260394 0.28861690 10.90532106
1659.18299197
0.08007551 0.00229914 0.00194083
0.00000000 0.08208134 -0.00217234
0.00000000 0.00000000 0.09169835
0.09850863 0.00522732 0.00258081
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