vasp
6.4.1
05Apr23 (build Apr 16 2023 22:14:57) gamma-only parallel
Lin64
2025 07 09
12:18:32
(C66N6O15H31)(P1)_PMDAODA_6_opt
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
0.77000000 0.75000000 0.73000000 0.32000000
F
1
0.20000000
1
F
F
F
1
14.70100846 0.00000000 0.00000000
0.00000000 14.70100846 0.00000000
0.00000000 0.00000000 14.70100846
3177.17679921
0.06802254 0.00000000 0.00000000
0.00000000 0.06802254 0.00000000
0.00000000 0.00000000 0.06802254
0.17298807 0.22251000 0.25300227
0.14697634 0.30014844 0.18842720
0.06341977 0.33763113 0.21544156
0.02782498 0.28646478 0.29915521
0.02360853 0.41080646 0.16953849
0.07442713 0.44627740 0.09777335
0.15813272 0.40817618 0.07187765
0.19553908 0.33375668 0.11485832
0.19778599 0.46079124 0.99329269
0.05379385 0.52970345 0.03695932
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0.09222858 0.65814067 0.85577388
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0.20997173 0.74829197 0.77867905
0.27431969 0.71406649 0.83967582
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0.11714130 0.86981075 0.48142767
0.02862880 0.88158081 0.51321691
0.00891924 0.86865171 0.60537296
0.07767311 0.84796776 0.66733129
0.95324725 0.93721355 0.35140143
0.85256735 0.95721739 0.32508493
0.79712839 0.93597935 0.39912874
0.85371302 0.90754988 0.47844813
0.70419574 0.94097238 0.39655145
0.66681637 0.97124509 0.31762184
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0.81555713 0.99058894 0.24350748
0.65567354 0.03730842 0.16912440
0.56656443 0.98349102 0.29716293
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0.39083397 0.04547679 0.21181267
0.31089983 0.08909849 0.18805996
0.31061810 0.15278633 0.11795265
0.38938809 0.16462761 0.06407070
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0.15502305 0.15698717 0.04813872
0.07750458 0.20393704 0.01764595
0.01095522 0.15887645 0.96708432
0.02369139 0.06818762 0.94204072
0.10018392 0.01991295 0.97414773
0.16508343 0.06405973 0.02882926
0.96841587 0.93038279 0.83373209
0.88866676 0.91649090 0.76764297
0.82853194 0.99061645 0.77319591
0.86583993 0.06024648 0.84359826
0.74854075 0.99475667 0.72013936
0.73674873 0.92261095 0.65745990
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0.87520873 0.84452918 0.70737106
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0.44060906 0.57800036 0.01516885
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0.59422725 0.63485047 0.02100032
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0.46759301 0.50138099 0.91703502
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0.13235806 0.61305607 0.72293852
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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
233
234
235
236
1 1 1
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0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.00000000
(C66N6O15H31)(P1)_PMDAODA_6_opt
F
normal
400.00000000
644.87300000
0.00001000
38
11
534
-1
-1
830.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
0.00000000 0.00000000 0.00000000 0.00000000
-100
2
F
0
2
1
1
F
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1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 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
72
72
72
144
144
144
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 0.75000000 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
3
4
-1
T
F
F
F
F
F
3
-1
F
12.01100000 14.00100000 16.00000000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000
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
1
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
8.07756813
1.00000000
F
F
F
F
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0.00000000
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F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
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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
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0.00000000
0.00000000
0.00000000
1
F
F
236
4
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
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C 1
C 1
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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
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 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
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
132C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
12N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
30O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
62H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
14.70100846 0.00000000 0.00000000
0.00000000 14.70100846 0.00000000
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3177.17679921
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