[CP2K:4159] Input file
Bonakala Satyanarayana
satyanaray... at gmail.com
Wed Nov 7 05:51:10 UTC 2012
Dear Teodoro,
I checked for 456 atoms in fragment one. All 456 atoms
are
included. In output file also writing 456 atoms and 456_ghost atoms. Can
you please check with below out put file.
1 1 C 6 0.181672 1.214710 1.715018 4.00 12.0107
2 1 C 6 0.674542 2.638359 1.709839 4.00
12.0107
3 2 O 8 1.875274 2.910745 1.593433 6.00
15.9994
4 3 N 7 -0.307736 3.628172 1.801184 5.00
14.0067
5 4 H 1 -1.269375 3.395653 2.055450 1.00
1.0079
6 3 N 7 0.068343 4.944099 1.696877 5.00
14.0067
7 1 C 6 -0.856590 5.848868 1.810272 4.00
12.0107
8 1 C 6 -0.492926 7.259778 1.700866 4.00
12.0107
9 1 C 6 0.851036 7.646519 1.507602 4.00
12.0107
10 1 C 6 -1.482187 8.277580 1.790714 4.00
12.0107
11 4 H 1 1.585561 6.856238 1.436725 1.00
1.0079
12 2 O 8 -2.788037 7.856001 1.988255 6.00
15.9994
13 4 H 1 -1.904734 5.602601 1.989937 1.00
1.0079
14 1 C 6 -14.048787 26.537652 1.700870 4.00
12.0107
15 1 C 6 -14.420018 25.190200 1.618827 4.00
12.0107
16 4 H 1 -13.013058 26.850727 1.752766 1.00
1.0079
17 1 C 6 -13.454531 24.037863 1.632577 4.00
12.0107
18 2 O 8 -13.837391 22.871794 1.805447 6.00
15.9994
19 3 N 7 -12.111134 24.372457 1.493245 5.00
14.0067
20 4 H 1 -11.845693 25.269113 1.074199 1.00
1.0079
21 3 N 7 -11.166096 23.392196 1.682951 5.00
14.0067
22 1 C 6 -9.919335 23.743261 1.586142 4.00
12.0107
23 4 H 1 -9.612763 24.771514 1.386001 1.00
1.0079
24 1 C 6 0.590546 11.417770 1.521289 4.00
12.0107
25 4 H 1 1.651808 11.675602 1.487420 1.00
1.0079
26 3 N 7 -0.350408 12.311367 1.593363 5.00
14.0067
27 3 N 7 0.018671 13.632377 1.679263 5.00
14.0067
28 4 H 1 1.005287 13.882906 1.760351 1.00
1.0079
29 1 C 6 -0.967521 14.621750 1.584530 4.00
12.0107
30 2 O 8 -2.157884 14.353236 1.411974 6.00
15.9994
31 1 C 6 -0.502796 16.053068 1.702767 4.00
12.0107
32 1 C 6 0.831607 16.460554 1.790797 4.00
12.0107
33 1 C 6 -1.517924 17.030802 1.717367 4.00
12.0107
34 1 C 6 1.167881 17.824422 1.882470 4.00
12.0107
35 4 H 1 1.659934 15.761072 1.787186 1.00
1.0079
36 1 C 6 -1.211993 18.390811 1.842117 4.00
12.0107
37 4 H 1 -2.535280 16.662821 1.647171 1.00
1.0079
38 1 C 6 0.142266 18.777325 1.919422 4.00
12.0107
39 4 H 1 0.338684 19.836803 2.042069 1.00
1.0079
40 1 C 6 -2.231943 19.504808 1.941898 4.00
12.0107
41 2 O 8 -1.890054 20.666978 2.176822 6.00
15.9994
42 3 N 7 -3.570528 19.139216 1.783142 5.00
14.0067
43 4 H 1 -3.838776 18.162972 1.651090 1.00
1.0079
44 3 N 7 -4.532245 20.121394 1.812863 5.00
14.0067
45 1 C 6 -5.777022 19.751101 1.792510 4.00
12.0107
46 4 H 1 -6.080165 18.701906 1.766611 1.00
1.0079
47 1 C 6 2.646041 18.131765 1.941491 4.00
12.0107
48 2 O 8 3.479618 17.253605 2.178507 6.00
15.9994
49 3 N 7 2.999690 19.457938 1.676625 5.00
14.0067
50 4 H 1 2.284391 20.138513 1.414152 1.00
1.0079
51 3 N 7 4.328573 19.802823 1.614121 5.00
14.0067
52 1 C 6 4.622878 21.037387 1.330981 4.00
12.0107
53 4 H 1 3.862143 21.798864 1.143615 1.00
1.0079
54 1 C 6 6.023316 21.452319 1.297195 4.00
12.0107
55 1 C 6 7.049959 20.501562 1.477930 4.00
12.0107
56 1 C 6 6.391426 22.814029 1.110124 4.00
12.0107
57 4 H 1 6.750135 19.469979 1.598493 1.00
1.0079
58 2 O 8 5.363109 23.704880 0.828905 6.00
15.9994
59 1 C 6 0.232623 10.002105 1.522706 4.00
12.0107
60 1 C 6 1.221192 8.985973 1.413833 4.00
12.0107
61 1 C 6 -1.113158 9.614794 1.698381 4.00
12.0107
62 4 H 1 -1.844777 10.405581 1.786061 1.00
1.0079
63 2 O 8 2.530712 9.410258 1.215186 6.00
15.9994
64 1 C 6 -8.872618 22.734811 1.721813 4.00
12.0107
65 1 C 6 -9.192492 21.361308 1.778442 4.00
12.0107
66 1 C 6 -7.502811 23.112769 1.770364 4.00
12.0107
67 1 C 6 -8.202031 20.383213 1.826980 4.00
12.0107
68 4 H 1 -10.241291 21.099053 1.758425 1.00
1.0079
69 1 C 6 -6.511784 22.136451 1.791352 4.00
12.0107
70 1 C 6 -6.831645 20.761155 1.801703 4.00
12.0107
71 4 H 1 -5.462807 22.398000 1.798851 1.00
1.0079
72 2 O 8 -8.464316 19.019618 1.891931 6.00
15.9994
73 2 O 8 -7.246899 24.479422 1.794795 6.00
15.9994
74 1 C 6 12.157375 25.597616 1.528068 4.00
12.0107
75 2 O 8 11.348324 26.528684 1.390295 6.00
15.9994
76 3 N 7 11.769055 24.267382 1.607318 5.00
14.0067
77 4 H 1 12.452141 23.540487 1.825579 1.00
1.0079
78 3 N 7 10.443958 23.932436 1.485774 5.00
14.0067
79 1 C 6 10.147692 22.666816 1.523948 4.00
12.0107
80 1 C 6 8.754623 22.243115 1.408120 4.00
12.0107
81 1 C 6 7.728769 23.190163 1.205315 4.00
12.0107
82 1 C 6 8.391580 20.869166 1.497274 4.00
12.0107
83 4 H 1 8.026102 24.225555 1.114543 1.00
1.0079
84 2 O 8 9.433453 19.957998 1.601257 6.00
15.9994
85 4 H 1 10.905124 21.891671 1.654289 1.00
1.0079
86 1 C 6 2.467833 0.713323 5.144979 4.00
12.0107
87 2 O 8 3.293753 -0.201844 5.298785 6.00
15.9994
88 3 N 7 2.841945 2.044648 5.105249 5.00
14.0067
89 4 H 1 2.138215 2.783958 5.086677 1.00
1.0079
90 3 N 7 4.168831 2.377853 5.198978 5.00
14.0067
91 1 C 6 4.451754 3.642811 5.284543 4.00
12.0107
92 4 H 1 3.683727 4.416990 5.323951 1.00
1.0079
93 1 C 6 5.848200 4.061868 5.298130 4.00
12.0107
94 1 C 6 6.882642 3.107164 5.181079 4.00
12.0107
95 1 C 6 6.194694 5.436855 5.388067 4.00
12.0107
96 4 H 1 6.589236 2.068717 5.116238 1.00
1.0079
97 2 O 8 5.143651 6.328610 5.576830 6.00
15.9994
98 1 C 6 13.875984 9.807513 4.909826 4.00
12.0107
99 1 C 6 15.231793 10.162762 4.874510 4.00
12.0107
100 1 C 6 13.477848 8.455609 4.878201 4.00
12.0107
101 1 C 6 16.200101 9.142196 4.811275 4.00
12.0107
102 1 C 6 14.463079 7.461360 4.809458 4.00
12.0107
103 1 C 6 15.831996 7.791656 4.785745 4.00
12.0107
104 4 H 1 17.233398 9.469297 4.780297 1.00
1.0079
105 4 H 1 14.226298 6.404297 4.760213 1.00
1.0079
106 1 C 6 16.800485 6.630901 4.723294 4.00
12.0107
107 2 O 8 16.412838 5.466265 4.605775 6.00
15.9994
108 3 N 7 18.154149 6.964414 4.822059 5.00
14.0067
109 4 H 1 18.438849 7.935476 4.958135 1.00
1.0079
110 3 N 7 19.100026 5.967244 4.885433 5.00
14.0067
111 1 C 6 20.343165 6.331684 4.998950 4.00
12.0107
112 4 H 1 20.645476 7.381217 5.033509 1.00
1.0079
113 1 C 6 15.772225 11.577284 4.905134 4.00
12.0107
114 2 O 8 16.980634 11.806437 5.000623 6.00
15.9994
115 3 N 7 14.822852 12.596956 4.815014 5.00
14.0067
116 4 H 1 13.833022 12.376011 4.694589 1.00
1.0079
117 3 N 7 15.221522 13.911623 4.898680 5.00
14.0067
118 1 C 6 14.292868 14.816238 4.810045 4.00
12.0107
119 4 H 1 13.079258 10.541110 4.967773 1.00
1.0079
120 1 C 6 11.986367 8.190687 4.887520 4.00
12.0107
121 2 O 8 11.153783 9.095567 4.800320 6.00
15.9994
122 3 N 7 11.603057 6.852132 4.989238 5.00
14.0067
123 4 H 1 12.298517 6.113354 5.103713 1.00
1.0079
124 3 N 7 10.264487 6.537430 5.010339 5.00
14.0067
125 1 C 6 9.959100 5.278371 5.098846 4.00
12.0107
126 1 C 6 29.041303 1.022678 4.981487 4.00
12.0107
127 1 C 6 30.397211 1.392628 5.032679 4.00
12.0107
128 4 H 1 30.603604 2.452862 5.123543 1.00
1.0079
129 1 C 6 28.035455 2.139898 5.047799 4.00
12.0107
130 2 O 8 28.393308 3.325874 5.076970 6.00
15.9994
131 3 N 7 26.700290 1.762223 5.096028 5.00
14.0067
132 4 H 1 26.440849 0.807498 5.350809 1.00
1.0079
133 3 N 7 25.739241 2.739506 5.088134 5.00
14.0067
134 1 C 6 24.505243 2.355357 5.217575 4.00
12.0107
135 4 H 1 24.223154 1.308135 5.337606 1.00
1.0079
136 1 C 6 8.562606 4.867478 5.173141 4.00
12.0107
137 1 C 6 7.530168 5.820612 5.305598 4.00
12.0107
138 1 C 6 8.218464 3.488292 5.122476 4.00
12.0107
139 4 H 1 7.819498 6.861303 5.360586 1.00
1.0079
140 1 C 6 14.628992 16.233526 4.898933 4.00
12.0107
141 1 C 6 15.958210 16.660459 5.110679 4.00
12.0107
142 1 C 6 13.610836 17.220947 4.781298 4.00
12.0107
143 4 H 1 16.712690 15.894124 5.226710 1.00
1.0079
144 2 O 8 12.316709 16.752511 4.609563 6.00
15.9994
145 2 O 8 9.277624 2.596357 4.998647 6.00
15.9994
146 1 C 6 21.398230 5.325661 5.079595 4.00
12.0107
147 1 C 6 21.082563 3.949160 5.106859 4.00
12.0107
148 1 C 6 22.769390 5.705815 5.115951 4.00
12.0107
149 1 C 6 22.075942 2.976142 5.170653 4.00
12.0107
150 1 C 6 23.759860 4.730581 5.174132 4.00
12.0107
151 1 C 6 23.444655 3.357037 5.193677 4.00
12.0107
152 4 H 1 24.807882 4.994248 5.196625 1.00
1.0079
153 2 O 8 21.824150 1.609820 5.190588 6.00
15.9994
154 2 O 8 23.038593 7.067439 5.093763 6.00
15.9994
155 4 H 1 10.717228 4.492236 5.125657 1.00
1.0079
156 4 H 1 13.239910 14.560156 4.669692 1.00
1.0079
157 1 C 6 15.603703 20.418002 5.003770 4.00
12.0107
158 4 H 1 16.654624 20.702344 5.079245 1.00
1.0079
159 3 N 7 14.645541 21.290269 4.910690 5.00
14.0067
160 3 N 7 15.005162 22.612593 4.891414 5.00
14.0067
161 1 C 6 14.021781 23.592199 4.879208 4.00
12.0107
162 2 O 8 12.812150 23.326523 4.888393 6.00
15.9994
163 1 C 6 14.503879 25.016881 4.882629 4.00
12.0107
164 1 C 6 15.844976 25.406322 4.918437 4.00
12.0107
165 1 C 6 13.505591 26.004209 4.898037 4.00
12.0107
166 1 C 6 15.274967 18.996581 5.008019 4.00
12.0107
167 1 C 6 16.282294 18.012290 5.194068 4.00
12.0107
168 1 C 6 13.943584 18.570396 4.816965 4.00
12.0107
169 4 H 1 13.193067 19.338336 4.692573 1.00
1.0079
170 2 O 8 17.559322 18.485579 5.480112 6.00
15.9994
171 1 C 6 31.407233 0.426535 5.004765 4.00
12.0107
172 1 C 6 20.447287 1.171333 5.096403 4.00
12.0107
173 4 H 1 19.856904 1.514659 5.955674 1.00
1.0079
174 4 H 1 19.978154 1.522002 4.168403 1.00
1.0079
175 4 H 1 20.492709 0.079555 5.095417 1.00
1.0079
176 1 C 6 24.425551 7.483682 5.009280 4.00
12.0107
177 4 H 1 24.997876 7.165258 5.889600 1.00
1.0079
178 4 H 1 24.907078 7.088452 4.105974 1.00
1.0079
179 4 H 1 24.396854 8.574644 4.966374 1.00
1.0079
180 1 C 6 11.237933 17.725056 4.600871 4.00
12.0107
181 4 H 1 11.213970 18.301066 5.534684 1.00
1.0079
182 4 H 1 11.322395 18.414540 3.751709 1.00
1.0079
183 4 H 1 10.322300 17.137431 4.505343 1.00
1.0079
184 1 C 6 18.667519 17.566050 5.321313 4.00
12.0107
185 4 H 1 18.661028 16.790095 6.097469 1.00
1.0079
186 4 H 1 18.651368 17.092324 4.331964 1.00
1.0079
187 4 H 1 19.569356 18.174238 5.422909 1.00
1.0079
188 1 C 6 5.656344 25.125492 0.910169 4.00
12.0107
189 4 H 1 6.063194 25.392109 1.893579 1.00
1.0079
190 4 H 1 6.359099 25.437995 0.127691 1.00
1.0079
191 4 H 1 4.697184 25.625246 0.758318 1.00
1.0079
192 1 C 6 9.110977 18.544827 1.593070 4.00
12.0107
193 4 H 1 8.532472 18.259150 2.480643 1.00
1.0079
194 4 H 1 8.553436 18.269272 0.689104 1.00
1.0079
195 4 H 1 10.074439 18.030189 1.601866 1.00
1.0079
196 1 C 6 -5.864259 24.910824 1.804647 4.00
12.0107
197 4 H 1 -5.335840 24.540125 2.692064 1.00
1.0079
198 4 H 1 -5.335310 24.582104 0.901129 1.00
1.0079
199 4 H 1 -5.904000 26.002184 1.832266 1.00
1.0079
200 1 C 6 -9.840226 18.609149 2.098260 4.00
12.0107
201 4 H 1 -10.246482 19.038641 3.022419 1.00
1.0079
202 4 H 1 -10.480845 18.896528 1.255896 1.00
1.0079
203 4 H 1 -9.808186 17.520278 2.178356 1.00
1.0079
204 1 C 6 -3.843079 8.848171 1.915131 4.00
12.0107
205 4 H 1 -3.775715 9.567257 2.741540 1.00
1.0079
206 4 H 1 -3.818076 9.386631 0.959498 1.00
1.0079
207 4 H 1 -4.774821 8.283400 1.996410 1.00
1.0079
208 1 C 6 3.588280 8.432183 1.402671 4.00
12.0107
209 4 H 1 3.529752 7.972482 2.397251 1.00
1.0079
210 4 H 1 3.557149 7.648320 0.635711 1.00
1.0079
211 4 H 1 4.519710 8.995109 1.309577 1.00
1.0079
212 1 C 6 8.973121 1.177529 4.986268 4.00
12.0107
213 4 H 1 8.463907 0.867720 5.907776 1.00
1.0079
214 4 H 1 8.353628 0.907426 4.121399 1.00
1.0079
215 4 H 1 9.941157 0.676530 4.914457 1.00
1.0079
216 1 C 6 5.388091 7.730455 5.295464 4.00
12.0107
217 4 H 1 6.031322 8.186629 6.058736 1.00
1.0079
218 4 H 1 5.844566 7.863045 4.306813 1.00
1.0079
219 4 H 1 4.404779 8.206641 5.314235 1.00
1.0079
220 1 C 6 -1.168665 0.856327 1.673511 4.00
12.0107
221 1 C 6 14.625932 24.854541 1.581900 4.00
12.0107
222 1 C 6 13.641125 25.846624 1.609175 4.00
12.0107
223 4 H 1 16.661348 24.693816 4.914335 1.00
1.0079
224 4 H 1 12.480712 25.656113 4.850315 1.00
1.0079
225 4 H 1 14.389984 23.798978 1.511887 1.00
1.0079
226 4 H 1 -1.965726 1.590064 1.657663 1.00
1.0079
227 1 C 6 0.049201 1.427372 8.313034 4.00
12.0107
228 1 C 6 0.552045 2.843234 8.306961 4.00
12.0107
229 2 O 8 1.743378 3.106758 8.093865 6.00
15.9994
230 3 N 7 -0.401112 3.832248 8.515114 5.00
14.0067
231 4 H 1 -1.346147 3.598114 8.825986 1.00
1.0079
232 3 N 7 -0.032996 5.152633 8.407284 5.00
14.0067
233 1 C 6 -0.985099 6.033665 8.492160 4.00
12.0107
234 1 C 6 -0.657645 7.456287 8.446420 4.00
12.0107
235 1 C 6 0.674875 7.889432 8.588826 4.00
12.0107
236 1 C 6 -1.673032 8.438710 8.284211 4.00
12.0107
237 4 H 1 1.431079 7.128105 8.720470 1.00
1.0079
238 2 O 8 -2.963381 7.956430 8.104577 6.00
15.9994
239 4 H 1 -2.034773 5.754737 8.601500 1.00
1.0079
240 1 C 6 -14.185717 26.745708 8.285379 4.00
12.0107
241 1 C 6 -14.561684 25.403459 8.170206 4.00
12.0107
242 4 H 1 -13.148043 27.052275 8.342546 1.00
1.0079
243 1 C 6 -13.603234 24.246778 8.118460 4.00
12.0107
244 2 O 8 -13.997283 23.076792 8.209711 6.00
15.9994
245 3 N 7 -12.257867 24.583725 8.012986 5.00
14.0067
246 4 H 1 -11.982334 25.485305 7.614022 1.00
1.0079
247 3 N 7 -11.310446 23.605411 8.185793 5.00
14.0067
248 1 C 6 -10.066837 23.973495 8.097894 4.00
12.0107
249 4 H 1 -9.771945 25.005697 7.902161 1.00
1.0079
250 1 C 6 0.330344 11.649279 8.403140 4.00
12.0107
251 4 H 1 1.375251 11.921271 8.571150 1.00
1.0079
252 3 N 7 -0.597391 12.535593 8.191912 5.00
14.0067
253 3 N 7 -0.224254 13.861146 8.211290 5.00
14.0067
254 4 H 1 0.727466 14.117312 8.480214 1.00
1.0079
255 1 C 6 -1.185851 14.850100 7.983632 4.00
12.0107
256 2 O 8 -2.359786 14.583031 7.719975 6.00
15.9994
257 1 C 6 -0.706743 16.281861 8.081262 4.00
12.0107
258 1 C 6 0.631439 16.687754 8.019005 4.00
12.0107
259 1 C 6 -1.711076 17.264235 8.186077 4.00
12.0107
260 1 C 6 0.978334 18.053728 8.091689 4.00
12.0107
261 4 H 1 1.445602 15.983899 7.888862 1.00
1.0079
262 1 C 6 -1.388234 18.625586 8.231206 4.00
12.0107
263 4 H 1 -2.733487 16.903782 8.208433 1.00
1.0079
264 1 C 6 -0.035467 19.008493 8.194298 4.00
12.0107
265 4 H 1 0.162455 20.074135 8.222873 1.00
1.0079
266 1 C 6 -2.382559 19.756388 8.316459 4.00
12.0107
267 2 O 8 -2.019543 20.932782 8.393797 6.00
15.9994
268 3 N 7 -3.728553 19.391101 8.309970 5.00
14.0067
269 4 H 1 -4.008712 18.412006 8.236814 1.00
1.0079
270 3 N 7 -4.683076 20.374715 8.386293 5.00
14.0067
271 1 C 6 -5.926713 20.002391 8.396556 4.00
12.0107
272 4 H 1 -6.229110 18.953294 8.359894 1.00
1.0079
273 1 C 6 2.448184 18.371750 8.011235 4.00
12.0107
274 2 O 8 3.262833 17.491192 7.720416 6.00
15.9994
275 3 N 7 2.827027 19.687616 8.291341 5.00
14.0067
276 4 H 1 2.121603 20.392042 8.512382 1.00
1.0079
277 3 N 7 4.159066 20.039241 8.267955 5.00
14.0067
278 1 C 6 4.455498 21.298430 8.410376 4.00
12.0107
279 4 H 1 3.692811 22.069048 8.545441 1.00
1.0079
280 1 C 6 5.850952 21.729311 8.377149 4.00
12.0107
281 1 C 6 6.883265 20.781963 8.202577 4.00
12.0107
282 1 C 6 6.210247 23.102602 8.483997 4.00
12.0107
283 4 H 1 6.594129 19.752550 8.082737 1.00
1.0079
284 2 O 8 5.175660 24.012352 8.681046 6.00
15.9994
285 1 C 6 -0.002060 10.226230 8.422248 4.00
12.0107
286 1 C 6 1.010419 9.240791 8.589509 4.00
12.0107
287 1 C 6 -1.339868 9.791225 8.280690 4.00
12.0107
288 4 H 1 -2.095136 10.554165 8.150909 1.00
1.0079
289 2 O 8 2.312931 9.691597 8.777856 6.00
15.9994
290 1 C 6 -9.014046 22.976446 8.258183 4.00
12.0107
291 1 C 6 -9.335068 21.603884 8.304777 4.00
12.0107
292 1 C 6 -7.645280 23.358879 8.336463 4.00
12.0107
293 1 C 6 -8.346020 20.629104 8.383392 4.00
12.0107
294 4 H 1 -10.382145 21.340550 8.249891 1.00
1.0079
295 1 C 6 -6.652812 22.385985 8.440839 4.00
12.0107
296 1 C 6 -6.977350 21.011515 8.421646 4.00
12.0107
297 4 H 1 -5.605218 22.649062 8.482282 1.00
1.0079
298 2 O 8 -8.606525 19.263641 8.394123 6.00
15.9994
299 2 O 8 -7.395631 24.726103 8.297165 6.00
15.9994
300 1 C 6 12.026439 25.817302 8.116693 4.00
12.0107
301 2 O 8 11.214165 26.745060 7.990332 6.00
15.9994
302 3 N 7 11.633071 24.488803 8.193343 5.00
14.0067
303 4 H 1 12.305468 23.758264 8.433096 1.00
1.0079
304 3 N 7 10.297880 24.179979 8.122594 5.00
14.0067
305 1 C 6 9.983458 22.923107 8.211249 4.00
12.0107
306 1 C 6 8.580214 22.523004 8.238406 4.00
12.0107
307 1 C 6 7.551545 23.475767 8.396516 4.00
12.0107
308 1 C 6 8.220733 21.150891 8.151217 4.00
12.0107
309 4 H 1 7.848576 24.512495 8.472313 1.00
1.0079
310 2 O 8 9.270401 20.252966 8.005975 6.00
15.9994
311 4 H 1 10.735568 22.135756 8.286798 1.00
1.0079
312 1 C 6 2.278469 0.866026 11.677118 4.00
12.0107
313 2 O 8 3.102037 -0.035452 11.903053 6.00
15.9994
314 3 N 7 2.649269 2.186408 11.486375 5.00
14.0067
315 4 H 1 1.951417 2.890849 11.242383 1.00
1.0079
316 3 N 7 3.966228 2.551473 11.605746 5.00
14.0067
317 1 C 6 4.235675 3.818101 11.493674 4.00
12.0107
318 4 H 1 3.466244 4.569449 11.306622 1.00
1.0079
319 1 C 6 5.618785 4.265376 11.609866 4.00
12.0107
320 1 C 6 6.643620 3.332478 11.877076 4.00
12.0107
321 1 C 6 5.969358 5.636642 11.471182 4.00
12.0107
322 4 H 1 6.347551 2.301538 12.010274 1.00
1.0079
323 2 O 8 4.923502 6.539399 11.306073 6.00
15.9994
324 1 C 6 13.671263 9.923739 11.211267 4.00
12.0107
325 1 C 6 15.022961 10.281358 11.208789 4.00
12.0107
326 1 C 6 13.275774 8.573434 11.193192 4.00
12.0107
327 1 C 6 15.993987 9.258739 11.185121 4.00
12.0107
328 1 C 6 14.254712 7.572382 11.159001 4.00
12.0107
329 1 C 6 15.623720 7.906700 11.157186 4.00
12.0107
330 4 H 1 17.028958 9.581662 11.154971 1.00
1.0079
331 4 H 1 14.011809 6.517861 11.091360 1.00
1.0079
332 1 C 6 16.583428 6.740962 11.071883 4.00
12.0107
333 2 O 8 16.195235 5.596392 10.825118 6.00
15.9994
334 3 N 7 17.927845 7.044576 11.290751 5.00
14.0067
335 4 H 1 18.219721 8.005359 11.476810 1.00
1.0079
336 3 N 7 18.872890 6.048117 11.212445 5.00
14.0067
337 1 C 6 20.119110 6.405590 11.302828 4.00
12.0107
338 4 H 1 20.423279 7.450559 11.401056 1.00
1.0079
339 1 C 6 15.538481 11.704313 11.206006 4.00
12.0107
340 2 O 8 16.740896 11.953270 11.115581 6.00
15.9994
341 3 N 7 14.577133 12.714750 11.316898 5.00
14.0067
342 4 H 1 13.581310 12.490352 11.332321 1.00
1.0079
343 3 N 7 14.979835 14.031544 11.392035 5.00
14.0067
344 1 C 6 14.048185 14.938918 11.378993 4.00
12.0107
345 4 H 1 12.870815 10.654967 11.204826 1.00
1.0079
346 1 C 6 11.789498 8.326617 11.155641 4.00
12.0107
347 2 O 8 10.985669 9.229752 10.917675 6.00
15.9994
348 3 N 7 11.391964 7.015094 11.413482 5.00
14.0067
349 4 H 1 12.077710 6.311053 11.691677 1.00
1.0079
350 3 N 7 10.054467 6.701152 11.411510 5.00
14.0067
351 1 C 6 9.735447 5.476896 11.707023 4.00
12.0107
352 1 C 6 28.851328 1.172473 11.516233 4.00
12.0107
353 1 C 6 30.204199 1.543183 11.602573 4.00
12.0107
354 4 H 1 30.413974 2.601550 11.707664 1.00
1.0079
355 1 C 6 27.848420 2.292593 11.515991 4.00
12.0107
356 2 O 8 28.198033 3.481857 11.485643 6.00
15.9994
357 3 N 7 26.513722 1.903878 11.519094 5.00
14.0067
358 4 H 1 26.258623 0.947618 11.774178 1.00
1.0079
359 3 N 7 25.536926 2.855380 11.396017 5.00
14.0067
360 1 C 6 24.301209 2.451662 11.408501 4.00
12.0107
361 4 H 1 24.024946 1.400204 11.507148 1.00
1.0079
362 1 C 6 8.335084 5.073528 11.725424 4.00
12.0107
363 1 C 6 7.308798 6.013999 11.499905 4.00
12.0107
364 1 C 6 7.975378 3.720241 11.965836 4.00
12.0107
365 4 H 1 7.607729 7.040845 11.342871 1.00
1.0079
366 1 C 6 14.389919 16.356808 11.487459 4.00
12.0107
367 1 C 6 15.702046 16.771166 11.801609 4.00
12.0107
368 1 C 6 13.401278 17.360760 11.278312 4.00
12.0107
369 4 H 1 16.439223 15.998349 11.972494 1.00
1.0079
370 2 O 8 12.134417 16.915954 10.919387 6.00
15.9994
371 2 O 8 9.014822 2.855461 12.272768 6.00
15.9994
372 1 C 6 21.175465 5.399287 11.275035 4.00
12.0107
373 1 C 6 20.865494 4.022847 11.293088 4.00
12.0107
374 1 C 6 22.543871 5.784830 11.219926 4.00
12.0107
375 1 C 6 21.862863 3.052002 11.276048 4.00
12.0107
376 1 C 6 23.539114 4.815046 11.269548 4.00
12.0107
377 1 C 6 23.230503 3.439032 11.309415 4.00
12.0107
378 4 H 1 24.586039 5.083739 11.276528 1.00
1.0079
379 2 O 8 21.607320 1.686014 11.211219 6.00
15.9994
380 2 O 8 22.798559 7.144571 11.112179 6.00
15.9994
381 4 H 1 10.483564 4.715619 11.939904 1.00
1.0079
382 4 H 1 12.989417 14.688562 11.275569 1.00
1.0079
383 1 C 6 15.397486 20.544570 11.709185 4.00
12.0107
384 4 H 1 16.439672 20.814082 11.890785 1.00
1.0079
385 3 N 7 14.465927 21.430087 11.511626 5.00
14.0067
386 3 N 7 14.830468 22.755211 11.509074 5.00
14.0067
387 1 C 6 13.841655 23.732250 11.421670 4.00
12.0107
388 2 O 8 12.636083 23.451788 11.380745 6.00
15.9994
389 1 C 6 14.313696 25.162603 11.429677 4.00
12.0107
390 1 C 6 15.652973 25.556609 11.495819 4.00
12.0107
391 1 C 6 13.316696 26.151708 11.419318 4.00
12.0107
392 1 C 6 15.054501 19.122058 11.685236 4.00
12.0107
393 1 C 6 16.037999 18.119972 11.911501 4.00
12.0107
394 1 C 6 13.738210 18.707126 11.388704 4.00
12.0107
395 4 H 1 13.005600 19.482324 11.212123 1.00
1.0079
396 2 O 8 17.307757 18.561950 12.270941 6.00
15.9994
397 1 C 6 31.214233 0.576351 11.580247 4.00
12.0107
398 1 C 6 20.228362 1.254820 11.336822 4.00
12.0107
399 4 H 1 19.790091 1.595942 12.282855 1.00
1.0079
400 4 H 1 19.618460 1.616778 10.499697 1.00
1.0079
401 4 H 1 20.261127 0.164133 11.319268 1.00
1.0079
402 1 C 6 24.182513 7.580505 11.107474 4.00
12.0107
403 4 H 1 24.691373 7.308646 12.041090 1.00
1.0079
404 4 H 1 24.732250 7.158025 10.256831 1.00
1.0079
405 4 H 1 24.140405 8.667915 11.013497 1.00
1.0079
406 1 C 6 11.053516 17.887445 10.912418 4.00
12.0107
407 4 H 1 10.958434 18.385114 11.885959 1.00
1.0079
408 4 H 1 11.195202 18.642676 10.129469 1.00
1.0079
409 4 H 1 10.150412 17.310136 10.702401 1.00
1.0079
410 1 C 6 18.415046 17.643415 12.085229 4.00
12.0107
411 4 H 1 18.416547 16.856718 12.850350 1.00
1.0079
412 4 H 1 18.387962 17.184333 11.089397 1.00
1.0079
413 4 H 1 19.318014 18.250851 12.184060 1.00
1.0079
414 1 C 6 5.484572 25.421344 8.495138 4.00
12.0107
415 4 H 1 6.171208 25.792785 9.265459 1.00
1.0079
416 4 H 1 5.917974 25.605178 7.504433 1.00
1.0079
417 4 H 1 4.527042 25.939194 8.582681 1.00
1.0079
418 1 C 6 8.962003 18.835634 7.993154 4.00
12.0107
419 4 H 1 8.463656 18.530825 8.922514 1.00
1.0079
420 4 H 1 8.335153 18.567948 7.136090 1.00
1.0079
421 4 H 1 9.928309 18.332135 7.915742 1.00
1.0079
422 1 C 6 -6.017993 25.169795 8.343455 4.00
12.0107
423 4 H 1 -5.529666 24.862268 9.276788 1.00
1.0079
424 4 H 1 -5.444800 24.786804 7.489488 1.00
1.0079
425 4 H 1 -6.065055 26.260496 8.296402 1.00
1.0079
426 1 C 6 -9.990284 18.838583 8.491976 4.00
12.0107
427 4 H 1 -10.456071 19.214177 9.412135 1.00
1.0079
428 4 H 1 -10.580034 19.168990 7.627933 1.00
1.0079
429 4 H 1 -9.955203 17.747105 8.513622 1.00
1.0079
430 1 C 6 -4.049330 8.916668 8.094818 4.00
12.0107
431 4 H 1 -4.062496 9.513824 9.015226 1.00
1.0079
432 4 H 1 -3.984892 9.584368 7.226414 1.00
1.0079
433 4 H 1 -4.962434 8.320530 8.030338 1.00
1.0079
434 1 C 6 3.383864 8.750681 8.489682 4.00
12.0107
435 4 H 1 3.424704 7.938976 9.225158 1.00
1.0079
436 4 H 1 3.268551 8.320722 7.487831 1.00
1.0079
437 4 H 1 4.305151 9.334772 8.542253 1.00
1.0079
438 1 C 6 8.711418 1.441847 12.394022 4.00
12.0107
439 4 H 1 8.027871 1.248428 13.230154 1.00
1.0079
440 4 H 1 8.276267 1.045288 11.468013 1.00
1.0079
441 4 H 1 9.671440 0.957565 12.585811 1.00
1.0079
442 1 C 6 5.250263 7.951845 11.376128 4.00
12.0107
443 4 H 1 5.808060 8.183059 12.291106 1.00
1.0079
444 4 H 1 5.833329 8.270288 10.503448 1.00
1.0079
445 4 H 1 4.292142 8.475287 11.389691 1.00
1.0079
446 1 C 6 -1.303301 1.079030 8.277738 4.00
12.0107
447 1 C 6 14.483323 25.077098 8.113177 4.00
12.0107
448 1 C 6 13.505044 26.070778 8.186687 4.00
12.0107
449 4 H 1 16.470874 24.845863 11.493488 1.00
1.0079
450 4 H 1 12.293587 25.804470 11.340728 1.00
1.0079
451 4 H 1 14.240417 24.027385 7.996122 1.00
1.0079
452 4 H 1 -2.094991 1.818843 8.276901 1.00
1.0079
453 4 H 1 15.816551 23.007373 11.584678 1.00
1.0079
454 4 H 1 15.994225 22.862862 4.865095 1.00
1.0079
455 4 H 1 19.818415 3.754537 11.306990 1.00
1.0079
456 4 H 1 20.035264 3.682693 5.076397 1.00
1.0079
457 1 C 6 5.806649 17.490837 8.572815 4.00
12.0107
458 2 O 8 5.631223 17.579618 9.737602 6.00
15.9994
459 2 O 8 6.070102 17.401574 7.427181 6.00
15.9994
On Wed, Nov 7, 2012 at 10:40 AM, Teodoro Laino <teodor... at gmail.com>wrote:
> Can you check if your fragment contains all of the 456 atoms?
> I guess your line is too long. Use 1..456 instead..
>
>
> On Nov 7, 2012, at 5:00 AM, Bonakala Satyanarayana wrote:
>
> Dear Hutter,
> I tried with input contains ur instructions but I still not
> getting energy convergence for 2nd fragment. I enclosed output file. In
> put I changed like this:
> &FORCE_EVAL
> METHOD Quickstep
> &BSSE
> &FRAGMENT
> LIST 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
> 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270
> 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289
> 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308
> 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327
> 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346
> 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365
> 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384
> 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403
> 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422
> 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441
> 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456
> &END FRAGMENT
> &FRAGMENT
> LIST 457 458 459
> &END FRAGMENT
> &CONFIGURATION
> GLB_CONF 1 1
> SUB_CONF 1 1
> CHARGE 0
> MULTIPLICITY 1
> &END
>
> &CONFIGURATION
> GLB_CONF 1 0
> SUB_CONF 1 0
> CHARGE 0
> MULTIPLICITY 1
> &END
>
> &CONFIGURATION
> GLB_CONF 0 1
> SUB_CONF 0 1
> CHARGE 0
> MULTIPLICITY 1
> &END
> &CONFIGURATION
> GLB_CONF 1 1
> SUB_CONF 1 0
> CHARGE 0
> MULTIPLICITY 1
> &END
> &CONFIGURATION
> GLB_CONF 1 1
> SUB_CONF 0 1
> CHARGE 0
> MULTIPLICITY 1
> &END
> &END BSSE
>
> &DFT
> BASIS_SET_FILE_NAME /home/satya/basis/BASIS_MOLOPT
> POTENTIAL_FILE_NAME /home/satya/basis/POTENTIAL
> CHARGE = 0
> &MGRID
> CUTOFF 360
> NGRIDS 5
> REL_CUTOFF 40
> &END MGRID
> &QS
> METHOD GPW
> EPS_DEFAULT 1.0E-12
> &END QS
> &SCF
> SCF_GUESS ATOMIC
> EPS_SCF 1.0E-7
> MAX_SCF 20
> &OT
> MINIMIZER CG
> PRECONDITIONER FULL_ALL
> ENERGY_GAP 0.001
> LINESEARCH 3PNT
> &END OT
> &OUTER_SCF
> EPS_SCF 1E-7
> MAX_SCF 500
> &END OUTER_SCF
> &END SCF
> &XC
> &XC_FUNCTIONAL BLYP
> &END XC_FUNCTIONAL
> &vdW_POTENTIAL
> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
> &PAIR_POTENTIAL
> TYPE DFTD3
> REFERENCE_FUNCTIONAL BLYP
> PARAMETER_FILE_NAME dftd3.dat
> &END PAIR_POTENTIAL
> &END vdW_POTENTIAL
> &END XC
> &END DFT
>
> &SUBSYS
> &CELL
> ABC 30.41 30.41 13.1
> ALPHA_BETA_GAMMA 90.0 90. 120.0
> &END CELL
>
> &COORD
> @INCLUDE final_coor.xyz
> &END COORD
>
> &KIND H_ghost
> BASIS_SET DZVP-MOLOPT-SR-GTH
> GHOST
> &END KIND
> &KIND C_ghost
> BASIS_SET DZVP-MOLOPT-SR-GTH
> GHOST
> &END KIND
> &KIND N_ghost
> BASIS_SET DZVP-MOLOPT-SR-GTH
> GHOST
> &END KIND
> &KIND O_ghost
> BASIS_SET DZVP-MOLOPT-SR-GTH
> GHOST
> &END KIND
>
> &KIND H
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-BLYP-q1
> &END KIND
> &KIND C
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-BLYP-q4
> &END KIND
> &KIND N
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-BLYP-q5
> &END KIND
> &KIND O
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-BLYP-q6
> &END KIND
> &END SUBSYS
>
> &END FORCE_EVAL
>
> &GLOBAL
> PROJECT cof3_co2
> RUN_TYPE BSSE
> PRINT_LEVEL MEDIUM
> &END GLOBAL
>
>
> On Tue, Nov 6, 2012 at 7:05 PM, <hut... at pci.uzh.ch> wrote:
>
>> Hi
>>
>> without seeing the output (and the type of non-convergence)
>> we will have to guess.
>>
>> From your input my guess is a problem of accuracy. You require
>> a tight SCF convergence but give a loose integral criteria.
>>
>> I would try (any of these):
>>
>> EPS_DEFAULT 1.0E-12
>> CUTOFF 360
>> LINESEARCH 3PNT
>> MAX_SCF 20 (for the inner loop)
>>
>> regards
>>
>> Juerg
>>
>> --------------------------------------------------------------
>> Juerg Hutter Phone : ++41 44 635 4491
>> Physical Chemistry Institute FAX : ++41 44 635 6838
>> University of Zurich E-mail: hut... at pci.uzh.ch
>> Winterthurerstrasse 190
>> CH-8057 Zurich, Switzerland
>> ---------------------------------------------------------------
>>
>> -----cp... at googlegroups.com wrote: -----
>> To: cp... at googlegroups.com
>> From: satya
>> Sent by: cp... at googlegroups.com
>> Date: 11/06/2012 09:34AM
>> Subject: [CP2K:4156] Input file
>>
>> Sorry I forgot to attach input files.
>>
>> &FORCE_EVAL
>> METHOD Quickstep
>> &BSSE
>> &FRAGMENT
>> LIST 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
>> 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270
>> 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289
>> 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308
>> 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327
>> 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346
>> 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365
>> 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384
>> 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403
>> 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422
>> 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441
>> 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456
>> &END FRAGMENT
>> &FRAGMENT
>> LIST 457 458 459
>> &END FRAGMENT
>> &CONFIGURATION
>> GLB_CONF 1 1
>> SUB_CONF 1 1
>> CHARGE 0
>> MULTIPLICITY 1
>> &END
>>
>> &CONFIGURATION
>> GLB_CONF 1 0
>> SUB_CONF 1 0
>> CHARGE 0
>> MULTIPLICITY 1
>> &END
>>
>> &CONFIGURATION
>> GLB_CONF 0 1
>> SUB_CONF 0 1
>> CHARGE 0
>> MULTIPLICITY 1
>> &END
>> &CONFIGURATION
>> GLB_CONF 1 1
>> SUB_CONF 1 0
>> CHARGE 0
>> MULTIPLICITY 1
>> &END
>> &CONFIGURATION
>> GLB_CONF 1 1
>> SUB_CONF 0 1
>> CHARGE 0
>> MULTIPLICITY 1
>> &END
>> &END BSSE
>>
>> &DFT
>> BASIS_SET_FILE_NAME /home/satya/basis/BASIS_MOLOPT
>> POTENTIAL_FILE_NAME /home/satya/basis/POTENTIAL
>> CHARGE = 0
>> &MGRID
>> CUTOFF 280
>> NGRIDS 5
>> REL_CUTOFF 40
>> &END MGRID
>> &QS
>> METHOD GPW
>> EPS_DEFAULT 1.0E-10
>> &END QS
>> &SCF
>> # SCF_GUESS RESTART
>> EPS_SCF 1.0E-7
>> MAX_SCF 500
>> &OT
>> MINIMIZER CG
>> PRECONDITIONER FULL_ALL
>> ENERGY_GAP 0.001
>> &END OT
>> &OUTER_SCF
>> EPS_SCF 1E-7
>> MAX_SCF 500
>> &END OUTER_SCF
>> &END SCF
>> &XC
>> &XC_FUNCTIONAL BLYP
>> &END XC_FUNCTIONAL
>> &vdW_POTENTIAL
>> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>> &PAIR_POTENTIAL
>> TYPE DFTD3
>> REFERENCE_FUNCTIONAL BLYP
>> PARAMETER_FILE_NAME dftd3.dat
>> &END PAIR_POTENTIAL
>> &END vdW_POTENTIAL
>> &END XC
>> &END DFT
>>
>> &SUBSYS
>> &CELL
>> ABC 30.41 30.41 13.1
>> ALPHA_BETA_GAMMA 90.0 90. 120.0
>> &END CELL
>>
>> &COORD
>> @INCLUDE final_coor.xyz
>> &END COORD
>>
>> &KIND H_ghost
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> GHOST
>> &END KIND
>> &KIND C_ghost
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> GHOST
>> &END KIND
>> &KIND N_ghost
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> GHOST
>> &END KIND
>> &KIND O_ghost
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> GHOST
>> &END KIND
>>
>> &KIND H
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-BLYP-q1
>> &END KIND
>> &KIND C
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-BLYP-q4
>> &END KIND
>> &KIND N
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-BLYP-q5
>> &END KIND
>> &KIND O
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-BLYP-q6
>> &END KIND
>> &END SUBSYS
>>
>> &END FORCE_EVAL
>>
>> &GLOBAL
>> PROJECT cof3_co2
>> RUN_TYPE BSSE
>> PRINT_LEVEL MEDIUM
>> &END GLOBAL
>>
>>
>> --
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>
>
> --
> Thank you...
>
> B.Satyanarayana
> Molecular modeling lab
> JNCASR
> Bangalore
>
> --
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> <file>
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Thank you...
B.Satyanarayana
Molecular modeling lab
JNCASR
Bangalore
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