[CP2K:4160] Input file
Teodoro Laino
teodor... at gmail.com
Wed Nov 7 06:19:49 UTC 2012
OK - then work with these coordinates using a simplified input, which allows you to understand what's going on.
Regards,
On Nov 7, 2012, at 6:51 AM, Bonakala Satyanarayana wrote:
> 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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> You received this message because you are subscribed to the Google Groups "cp2k" group.
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>
>
>
> --
> Thank you...
>
> B.Satyanarayana
> Molecular modeling lab
> JNCASR
> Bangalore
>
> --
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