-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathH2O-64.inp
257 lines (255 loc) · 11 KB
/
H2O-64.inp
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
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-64
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
REL_CUTOFF 30
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
&END OT
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
# SCF_GUESS RESTART
# EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
# 64 H2O (TIP5P,1bar,300K) a = 12.4138
&COORD
O 12.235322 1.376642 10.869880
O 6.445390 3.706940 8.650794
O 0.085977 2.181322 8.276663
O 12.052554 2.671366 2.147199
O 12.250036 4.190930 12.092014
O 7.187422 0.959062 4.733469
O 8.346457 7.210040 4.667644
O 12.361546 11.527875 8.106887
O 3.299984 4.440816 9.193275
O 2.855829 3.759909 6.552815
O 1.392494 6.362753 0.586172
O 1.858645 8.694013 2.068738
O 3.770231 12.094519 8.652183
O 6.432508 3.669828 2.772418
O 1.998724 1.820217 4.876440
O 8.248581 2.404730 6.931303
O 5.753814 3.360029 12.461534
O 11.322212 5.649239 2.236798
O 4.277318 2.113956 10.590808
O 5.405015 3.349247 5.484702
O 6.493278 11.869958 0.684912
O 3.275250 2.346576 2.425241
O 7.981003 6.352512 7.507970
O 5.985990 6.512854 12.194648
O 10.636714 11.856872 12.209540
O 9.312283 3.670384 3.508594
O 1.106885 5.830301 6.638695
O 8.008007 3.326363 10.869818
O 12.403000 9.687405 11.761901
O 4.219782 7.085315 8.153470
O 3.781557 8.203821 11.563272
O 11.088898 4.532081 7.809475
O 10.387548 8.408890 1.017882
O 1.979016 6.418091 10.374159
O 4.660547 0.549666 5.617403
O 8.745880 12.256257 8.089383
O 2.662041 10.489890 0.092980
O 7.241661 10.471815 4.226946
O 2.276827 0.276647 10.810417
O 8.887733 0.946877 1.333885
O 1.943554 8.088552 7.567650
O 9.667942 8.056759 9.868847
O 10.905491 8.339638 6.484782
O 3.507733 4.862402 1.557439
O 8.010457 8.642846 12.055969
O 8.374446 10.035932 6.690309
O 5.635247 6.076875 5.563993
O 11.728434 1.601906 5.079475
O 9.771134 9.814114 3.548703
O 3.944355 10.563450 4.687536
O 0.890357 6.382287 4.065806
O 6.862447 6.425182 2.488202
O 3.813963 6.595122 3.762649
O 6.562448 8.295463 8.807182
O 9.809455 0.143325 3.886553
O 4.117074 11.661225 2.221679
O 5.295317 8.735561 2.763183
O 9.971999 5.379339 5.340378
O 12.254708 8.643874 3.957116
O 2.344274 10.761274 6.829162
O 7.013416 0.643488 10.518797
O 5.152349 10.233624 10.359388
O 11.184278 5.884064 10.298279
O 12.252335 8.974142 9.070831
H 12.415139 2.233125 11.257611
H 11.922476 1.573799 9.986994
H 5.608192 3.371543 8.971482
H 6.731226 3.060851 8.004962
H -0.169205 1.565594 7.589645
H -0.455440 2.954771 8.118939
H 12.125168 2.826463 1.205443
H 12.888828 2.969761 2.504745
H 11.553255 4.386613 11.465566
H 12.818281 4.960808 12.067151
H 7.049495 1.772344 4.247898
H 6.353019 0.798145 5.174047
H 7.781850 7.384852 5.420566
H 9.103203 6.754017 5.035898
H 12.771232 11.788645 8.931744
H 12.018035 10.650652 8.276334
H 3.557245 3.792529 9.848846
H 2.543844 4.884102 9.577958
H 2.320235 4.521250 6.329813
H 2.872128 3.749963 7.509824
H 1.209685 7.121391 1.140501
H 2.238885 6.038801 0.894245
H 2.763109 8.856353 2.336735
H 1.329379 9.047369 2.783755
H 4.315639 11.533388 9.203449
H 3.098742 12.433043 9.244412
H 5.987369 3.448974 3.590530
H 5.813096 3.419344 2.086985
H 1.057126 1.675344 4.969379
H 2.248496 2.292119 5.670892
H 8.508264 1.653337 7.464411
H 8.066015 2.034597 6.067646
H 5.197835 2.915542 11.821572
H 6.630900 3.329981 12.079371
H 10.788986 6.436672 2.127933
H 11.657923 5.463602 1.359832
H 3.544476 1.634958 10.977765
H 4.755770 1.455054 10.087655
H 4.465371 3.375459 5.665294
H 5.682663 4.264430 5.524498
H 6.174815 11.778676 1.582954
H 5.713640 12.089924 0.174999
H 3.476076 1.498708 2.028983
H 2.730229 2.134295 3.182949
H 7.119624 5.936450 7.474030
H 8.536492 5.799405 6.958665
H 5.909499 5.717477 11.667621
H 6.125402 6.196758 13.087330
H 11.203499 12.513536 11.804844
H 10.260930 12.300153 12.970145
H 9.985036 3.927685 2.878172
H 8.545584 3.468329 2.972331
H 1.399882 6.620092 7.093246
H 0.963561 6.112523 5.735345
H 8.067363 3.674002 9.979955
H 8.000737 2.375959 10.756190
H 11.821629 10.402510 12.020482
H 12.206854 8.983242 12.379892
H 3.461473 7.606485 7.889688
H 3.844478 6.304711 8.560946
H 3.179884 7.585614 11.148494
H 4.401957 7.652030 12.039573
H 11.573777 5.053211 7.169515
H 10.342076 4.186083 7.320831
H 10.065640 8.919194 1.760981
H 9.629585 8.322499 0.439729
H 1.396302 6.546079 9.625630
H 1.405516 6.479759 11.138049
H 4.024008 1.232518 5.405828
H 4.736858 0.579881 6.571077
H 9.452293 12.313381 8.732772
H 8.976559 11.502788 7.545965
H 1.834701 10.012311 0.153462
H 3.295197 9.836403 -0.204175
H 7.056724 11.401702 4.095264
H 6.499038 10.020287 3.825865
H 1.365541 0.487338 11.013887
H 2.501591 -0.428131 11.417871
H 8.644279 1.812362 1.005409
H 8.142674 0.388030 1.112955
H 1.272659 8.365063 8.191888
H 2.142485 8.877768 7.063867
H 8.961493 7.826192 9.265523
H 9.227102 8.487654 10.601118
H 10.150144 7.758934 6.392768
H 10.596082 9.187988 6.167290
H 3.463106 4.096188 2.129414
H 3.919461 4.539801 0.755791
H 7.418998 9.394959 12.028876
H 7.430413 7.883095 12.106546
H 7.972905 10.220334 5.841196
H 7.675111 9.631498 7.203725
H 5.332446 6.381336 6.419473
H 5.000025 6.434186 4.943466
H 11.575078 2.271167 4.412540
H 11.219802 0.847030 4.783357
H 8.865342 9.721516 3.843998
H 10.000732 10.719285 3.758898
H 3.186196 10.476397 5.265333
H 4.407331 11.335128 5.013723
H 0.558187 7.255936 3.859331
H 0.341672 5.789383 3.552346
H 7.459933 6.526049 3.229193
H 6.696228 5.483739 2.440372
H 3.864872 6.313007 2.849385
H 2.876419 6.621201 3.953862
H 5.631529 8.079145 8.753997
H 7.003296 7.568245 8.367822
H 9.615413 0.527902 3.031755
H 8.962985 0.109366 4.332162
H 3.825854 11.139182 1.474087
H 4.063988 11.063232 2.967211
H 5.784391 7.914558 2.708486
H 4.780461 8.655167 3.566110
H 10.880659 5.444664 5.046607
H 9.593331 4.687991 4.797350
H 11.562317 8.960134 3.376765
H 11.926084 8.816948 4.839320
H 2.856874 11.297981 7.433660
H 1.492332 11.195517 6.786033
H 7.145820 0.090200 9.749009
H 7.227275 0.077690 11.260665
H 4.662021 9.538430 10.798155
H 5.994537 9.833472 10.142985
H 10.544299 6.595857 10.301445
H 11.281750 5.653082 9.374494
H 12.103020 8.841164 10.006916
H 11.491592 8.576221 8.647557
&END COORD
&KIND H
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL