element(s): ['H', 'N'] AFLOW prototype label: AB_oP32_53_2i_abegh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y4', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['8.9942', '0.42477374', '0.96531098', '0.86806826', '0.45184389', '0.11761711', '0.62639135', '0.70819501', '0.29333249', '0.33788329', '0.66494069', '0.60870673', '0.20597574'] Parameter values for parameter set 1: ['9.7071', '0.40766037', '1.0167918', '0.87776534', '0.093025559', '0.11100877', '0.61177555', '0.70809198', '0.22747052', '0.3296366', '0.66950361', '0.95135091', '0.20782446'] Parameter values for parameter set 2: ['9.0713', '0.43012578', '0.93858653', '0.86922564', '0.43623501', '0.14458606', '0.62258857', '0.7086024', '0.2804313', '0.33974928', '0.6657556', '0.59030142', '0.20543721'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.70819501 0.29333249 0.33788329] [0.66494069 0.60870673 0.20597574] [0. 0. 0. ] [0.5 0. 0. ] [0.86806826 0. 0. ] [0.25 0.45184389 0.25 ] [0. 0.11761711 0.62639135]] spacegroup = 53 cell = [[8.9942, 0, 0], [0, 3.8205, 0], [0, 0, 8.6822]] ========================================= Step Time Energy fmax BFGS: 0 13:54:29 -88.260573 18.253341 BFGS: 1 13:54:29 -95.691611 15.941171 BFGS: 2 13:54:29 -86.954930 37.159472 BFGS: 3 13:54:29 -100.282275 3.248876 BFGS: 4 13:54:29 -95.327774 42.154334 BFGS: 5 13:54:30 -84.754928 46.976212 BFGS: 6 13:54:30 -89.631459 22.026141 BFGS: 7 13:54:30 -99.907826 15.396651 BFGS: 8 13:54:30 -96.943101 43.985230 BFGS: 9 13:54:30 -100.675704 12.519806 BFGS: 10 13:54:30 -97.820962 60.292552 BFGS: 11 13:54:30 -101.194706 8.346599 BFGS: 12 13:54:30 -101.329902 5.505334 BFGS: 13 13:54:30 -101.463425 3.102527 BFGS: 14 13:54:30 -101.442052 9.055346 BFGS: 15 13:54:30 -101.493050 1.924251 BFGS: 16 13:54:30 -101.498793 0.735447 BFGS: 17 13:54:30 -101.503317 0.765544 BFGS: 18 13:54:30 -101.505178 1.208762 BFGS: 19 13:54:30 -101.507870 0.541083 BFGS: 20 13:54:30 -101.511132 0.303629 BFGS: 21 13:54:30 -101.513479 0.397623 BFGS: 22 13:54:30 -101.521817 0.914498 BFGS: 23 13:54:30 -101.534166 1.434845 BFGS: 24 13:54:30 -101.547371 1.784888 BFGS: 25 13:54:30 -101.561103 1.996972 BFGS: 26 13:54:31 -101.574954 2.093906 BFGS: 27 13:54:31 -101.588615 2.381053 BFGS: 28 13:54:31 -101.601967 3.094848 BFGS: 29 13:54:31 -101.615040 3.800276 BFGS: 30 13:54:31 -101.627986 4.454051 BFGS: 31 13:54:31 -101.641051 5.009660 BFGS: 32 13:54:31 -101.654510 5.426597 BFGS: 33 13:54:31 -101.668615 5.673003 BFGS: 34 13:54:31 -101.686352 5.747009 BFGS: 35 13:54:31 -101.702094 5.658503 BFGS: 36 13:54:31 -101.718573 5.421942 BFGS: 37 13:54:31 -101.735558 5.079994 BFGS: 38 13:54:31 -101.752501 4.655042 BFGS: 39 13:54:31 -101.769018 4.185464 BFGS: 40 13:54:31 -101.785011 3.705290 BFGS: 41 13:54:31 -101.800488 3.220140 BFGS: 42 13:54:31 -101.815134 2.785177 BFGS: 43 13:54:31 -101.829080 2.382320 BFGS: 44 13:54:31 -101.842356 2.030413 BFGS: 45 13:54:31 -101.855144 1.719838 BFGS: 46 13:54:32 -101.867589 1.449912 BFGS: 47 13:54:32 -101.879830 1.215083 BFGS: 48 13:54:32 -101.891971 1.063243 BFGS: 49 13:54:32 -101.904086 1.119976 BFGS: 50 13:54:32 -101.916226 1.162962 BFGS: 51 13:54:32 -101.928420 1.193812 BFGS: 52 13:54:32 -101.940682 1.213963 BFGS: 53 13:54:32 -101.953013 1.224445 BFGS: 54 13:54:32 -101.965404 1.226332 BFGS: 55 13:54:32 -101.977837 1.220333 BFGS: 56 13:54:32 -101.990290 1.207153 BFGS: 57 13:54:32 -102.002733 1.187293 BFGS: 58 13:54:32 -102.015135 1.161390 BFGS: 59 13:54:32 -102.027453 1.129563 BFGS: 60 13:54:32 -102.039658 1.092725 BFGS: 61 13:54:32 -102.051684 1.050067 BFGS: 62 13:54:32 -102.071698 0.997884 BFGS: 63 13:54:32 -102.085208 1.063665 BFGS: 64 13:54:33 -102.095486 0.946989 BFGS: 65 13:54:33 -102.105916 0.863114 BFGS: 66 13:54:33 -102.115746 0.779255 BFGS: 67 13:54:33 -102.125176 0.693622 BFGS: 68 13:54:33 -102.133982 0.600892 BFGS: 69 13:54:33 -102.142337 0.513789 BFGS: 70 13:54:33 -102.150058 0.423628 BFGS: 71 13:54:33 -102.157176 0.332916 BFGS: 72 13:54:33 -102.163682 0.282598 BFGS: 73 13:54:33 -102.169461 0.256857 BFGS: 74 13:54:33 -102.174698 0.257960 BFGS: 75 13:54:33 -102.179217 0.230269 BFGS: 76 13:54:33 -102.183185 0.238697 BFGS: 77 13:54:33 -102.188588 0.133013 BFGS: 78 13:54:33 -102.190286 0.677553 BFGS: 79 13:54:33 -102.190884 0.927360 BFGS: 80 13:54:33 -102.202236 0.868455 BFGS: 81 13:54:34 -102.219519 1.470192 BFGS: 82 13:54:34 -102.232336 1.850043 BFGS: 83 13:54:34 -102.237860 2.125807 BFGS: 84 13:54:34 -102.248914 2.139287 BFGS: 85 13:54:34 -102.261924 2.035303 BFGS: 86 13:54:34 -102.271455 1.825704 BFGS: 87 13:54:34 -102.287658 1.464009 BFGS: 88 13:54:34 -102.297542 0.544396 BFGS: 89 13:54:34 -102.297842 0.188410 BFGS: 90 13:54:34 -102.294412 0.144732 BFGS: 91 13:54:34 -102.298588 0.616986 BFGS: 92 13:54:34 -102.299550 0.221318 BFGS: 93 13:54:34 -102.297419 0.529926 BFGS: 94 13:54:34 -102.300134 0.894544 BFGS: 95 13:54:34 -102.306166 1.342535 BFGS: 96 13:54:34 -102.312180 1.593999 BFGS: 97 13:54:35 -102.318250 1.666125 BFGS: 98 13:54:35 -102.324279 1.698035 BFGS: 99 13:54:35 -102.330237 1.694930 BFGS: 100 13:54:35 -102.336096 1.643054 BFGS: 101 13:54:35 -102.333066 1.518032 BFGS: 102 13:54:35 -102.337186 1.157898 BFGS: 103 13:54:35 -102.341106 0.679217 BFGS: 104 13:54:35 -102.351882 0.393027 BFGS: 105 13:54:35 -102.343793 0.411249 BFGS: 106 13:54:35 -102.344316 0.304747 BFGS: 107 13:54:35 -102.345283 0.260285 BFGS: 108 13:54:35 -102.346263 0.183946 BFGS: 109 13:54:35 -102.347688 0.387571 BFGS: 110 13:54:35 -102.349633 0.587496 BFGS: 111 13:54:35 -102.351830 0.680594 BFGS: 112 13:54:35 -102.354676 0.725602 BFGS: 113 13:54:36 -102.357696 0.692049 BFGS: 114 13:54:36 -102.362099 0.627429 BFGS: 115 13:54:36 -102.365361 0.774268 BFGS: 116 13:54:36 -102.369805 0.596444 BFGS: 117 13:54:36 -102.373679 0.908746 BFGS: 118 13:54:36 -102.377412 0.549355 BFGS: 119 13:54:36 -102.380119 1.023349 BFGS: 120 13:54:36 -102.382370 0.361000 BFGS: 121 13:54:36 -102.383729 0.863101 BFGS: 122 13:54:36 -102.384927 0.325910 BFGS: 123 13:54:36 -102.385948 0.458061 BFGS: 124 13:54:36 -102.387440 0.381357 BFGS: 125 13:54:36 -102.388679 0.312991 BFGS: 126 13:54:36 -102.389303 0.203307 BFGS: 127 13:54:36 -102.389535 0.151103 BFGS: 128 13:54:36 -102.389307 0.038146 BFGS: 129 13:54:37 -102.389009 0.132680 BFGS: 130 13:54:37 -102.388891 0.042300 BFGS: 131 13:54:37 -102.388947 0.026310 BFGS: 132 13:54:37 -102.389137 0.063475 BFGS: 133 13:54:37 -102.389268 0.094574 BFGS: 134 13:54:37 -102.389656 0.164195 BFGS: 135 13:54:37 -102.390246 0.241064 BFGS: 136 13:54:37 -102.399860 0.357746 BFGS: 137 13:54:37 -102.392613 0.409987 BFGS: 138 13:54:37 -102.393968 0.448372 BFGS: 139 13:54:37 -102.395565 0.427291 BFGS: 140 13:54:37 -102.396860 0.411505 BFGS: 141 13:54:37 -102.397658 0.336526 BFGS: 142 13:54:37 -102.398182 0.451794 BFGS: 143 13:54:37 -102.398286 0.324515 BFGS: 144 13:54:37 -102.397891 0.455753 BFGS: 145 13:54:37 -102.397591 0.056765 BFGS: 146 13:54:38 -102.397646 0.188704 BFGS: 147 13:54:38 -102.405995 0.253229 BFGS: 148 13:54:38 -102.397647 0.222944 BFGS: 149 13:54:38 -102.397811 0.078706 BFGS: 150 13:54:38 -102.397839 0.032823 BFGS: 151 13:54:38 -102.411069 0.063442 BFGS: 152 13:54:38 -102.397868 0.030183 BFGS: 153 13:54:38 -102.394966 0.025247 BFGS: 154 13:54:38 -102.413757 0.124593 BFGS: 155 13:54:38 -102.414788 0.039633 BFGS: 156 13:54:38 -102.397166 0.137965 BFGS: 157 13:54:38 -102.397519 0.023529 BFGS: 158 13:54:38 -102.411402 0.065470 BFGS: 159 13:54:38 -102.397787 0.023892 BFGS: 160 13:54:38 -102.397940 0.027399 BFGS: 161 13:54:38 -102.410655 0.072901 BFGS: 162 13:54:38 -102.403390 0.036214 BFGS: 163 13:54:39 -102.396904 0.087395 BFGS: 164 13:54:39 -102.397460 0.020258 BFGS: 165 13:54:39 -102.411392 0.028291 BFGS: 166 13:54:39 -102.397792 0.019040 BFGS: 167 13:54:39 -102.397972 0.018744 BFGS: 168 13:54:39 -102.410597 0.089917 BFGS: 169 13:54:39 -102.403423 0.035876 BFGS: 170 13:54:39 -102.396940 0.056426 BFGS: 171 13:54:39 -102.397477 0.019005 BFGS: 172 13:54:39 -102.411333 0.041397 BFGS: 173 13:54:39 -102.397824 0.018438 BFGS: 174 13:54:39 -102.398010 0.016951 BFGS: 175 13:54:39 -102.410453 0.106166 BFGS: 176 13:54:39 -102.411801 0.027929 BFGS: 177 13:54:39 -102.397054 0.087273 BFGS: 178 13:54:39 -102.397522 0.023336 BFGS: 179 13:54:39 -102.402843 0.043626 BFGS: 180 13:54:40 -102.397857 0.020915 BFGS: 181 13:54:40 -102.398044 0.019855 BFGS: 182 13:54:40 -102.410142 0.128456 BFGS: 183 13:54:40 -102.411729 0.027403 BFGS: 184 13:54:40 -102.397067 0.104146 BFGS: 185 13:54:40 -102.397526 0.024515 BFGS: 186 13:54:40 -102.411109 0.035226 BFGS: 187 13:54:40 -102.397858 0.019848 BFGS: 188 13:54:40 -102.398044 0.018710 BFGS: 189 13:54:40 -102.410026 0.148335 BFGS: 190 13:54:40 -102.403299 0.037539 BFGS: 191 13:54:40 -102.396931 0.073048 BFGS: 192 13:54:40 -102.397498 0.019975 BFGS: 193 13:54:40 -102.410995 0.058007 BFGS: 194 13:54:40 -102.397862 0.021880 BFGS: 195 13:54:40 -102.398057 0.017606 BFGS: 196 13:54:40 -102.409879 0.174960 BFGS: 197 13:54:41 -102.411677 0.029730 BFGS: 198 13:54:41 -102.396975 0.113401 BFGS: 199 13:54:41 -102.397511 0.026065 BFGS: 200 13:54:41 -102.410915 0.048683 BFGS: 201 13:54:41 -102.397876 0.020359 BFGS: 202 13:54:41 -102.406487 0.032205 BFGS: 203 13:54:41 -102.397936 0.018481 BFGS: 204 13:54:41 -102.397971 0.017165 BFGS: 205 13:54:41 -102.408739 0.380313 BFGS: 206 13:54:41 -102.411590 0.027262 BFGS: 207 13:54:41 -102.396475 0.300347 BFGS: 208 13:54:41 -102.397287 0.043671 BFGS: 209 13:54:41 -102.410385 0.044072 BFGS: 210 13:54:41 -102.397777 0.037294 BFGS: 211 13:54:41 -102.395055 0.026796 BFGS: 212 13:54:41 -102.410920 0.054675 BFGS: 213 13:54:42 -102.403433 0.035199 BFGS: 214 13:54:42 -102.396862 0.075799 BFGS: 215 13:54:42 -102.397462 0.024209 BFGS: 216 13:54:42 -102.410721 0.099748 BFGS: 217 13:54:42 -102.397860 0.029922 BFGS: 218 13:54:42 -102.406504 0.030920 BFGS: 219 13:54:42 -102.397935 0.021946 BFGS: 220 13:54:42 -102.397976 0.018371 BFGS: 221 13:54:42 -102.408584 0.471277 BFGS: 222 13:54:42 -102.411559 0.030349 BFGS: 223 13:54:42 -102.396309 0.279776 BFGS: 224 13:54:42 -102.397227 0.039495 BFGS: 225 13:54:42 -102.410407 0.077800 BFGS: 226 13:54:42 -102.397760 0.036713 BFGS: 227 13:54:42 -102.398021 0.036437 BFGS: 228 13:54:42 -102.408805 0.346213 BFGS: 229 13:54:43 -102.411555 0.026396 BFGS: 230 13:54:43 -102.396524 0.237744 BFGS: 231 13:54:43 -102.397304 0.035358 BFGS: 232 13:54:43 -102.410085 0.089094 BFGS: 233 13:54:43 -102.397826 0.040323 BFGS: 234 13:54:43 -102.403465 0.033415 BFGS: 235 13:54:43 -102.397925 0.034754 BFGS: 236 13:54:43 -102.397981 0.029766 BFGS: 237 13:54:43 -102.408691 0.439052 BFGS: 238 13:54:43 -102.411589 0.027464 BFGS: 239 13:54:43 -102.396392 0.231253 BFGS: 240 13:54:43 -102.397220 0.031880 BFGS: 241 13:54:43 -102.410337 0.100456 BFGS: 242 13:54:43 -102.397757 0.039092 BFGS: 243 13:54:43 -102.395079 0.026455 BFGS: 244 13:54:43 -102.410317 0.124658 BFGS: 245 13:54:43 -102.411790 0.025807 BFGS: 246 13:54:44 -102.396707 0.157097 BFGS: 247 13:54:44 -102.397334 0.024131 BFGS: 248 13:54:44 -102.410667 0.074324 BFGS: 249 13:54:44 -102.397799 0.033358 BFGS: 250 13:54:44 -102.406497 0.030377 BFGS: 251 13:54:44 -102.397919 0.028541 BFGS: 252 13:54:44 -102.397970 0.023886 BFGS: 253 13:54:44 -102.407967 0.618659 BFGS: 254 13:54:44 -102.411579 0.030962 BFGS: 255 13:54:44 -102.396636 0.168303 BFGS: 256 13:54:44 -102.397335 0.029435 BFGS: 257 13:54:44 -102.410630 0.085921 BFGS: 258 13:54:44 -102.397779 0.031439 BFGS: 259 13:54:44 -102.395064 0.019860 BFGS: 260 13:54:44 -102.410269 0.139710 BFGS: 261 13:54:44 -102.411808 0.024791 BFGS: 262 13:54:44 -102.396517 0.229725 BFGS: 263 13:54:45 -102.397239 0.033919 BFGS: 264 13:54:45 -102.410334 0.105587 BFGS: 265 13:54:45 -102.397779 0.037535 BFGS: 266 13:54:45 -102.406485 0.035414 BFGS: 267 13:54:45 -102.397923 0.033695 BFGS: 268 13:54:45 -102.397980 0.027930 BFGS: 269 13:54:45 -102.407296 0.764548 BFGS: 270 13:54:45 -102.411539 0.029998 BFGS: 271 13:54:45 -102.396891 0.104678 BFGS: 272 13:54:45 -102.397459 0.020724 BFGS: 273 13:54:45 -102.410593 0.095283 BFGS: 274 13:54:45 -102.397846 0.030238 BFGS: 275 13:54:45 -102.403520 0.031053 BFGS: 276 13:54:45 -102.397963 0.026136 BFGS: 277 13:54:45 -102.395050 0.015017 BFGS: 278 13:54:45 -102.410659 0.133242 BFGS: 279 13:54:46 -102.411810 0.027008 BFGS: 280 13:54:46 -102.396354 0.242859 BFGS: 281 13:54:46 -102.397119 0.027932 BFGS: 282 13:54:46 -102.410511 0.129093 BFGS: 283 13:54:46 -102.397668 0.036338 BFGS: 284 13:54:46 -102.397978 0.034846 BFGS: 285 13:54:46 -102.408335 0.483994 BFGS: 286 13:54:46 -102.411654 0.025169 BFGS: 287 13:54:46 -102.396379 0.195140 BFGS: 288 13:54:46 -102.397187 0.027775 BFGS: 289 13:54:46 -102.410786 0.071400 BFGS: 290 13:54:46 -102.397707 0.033653 BFGS: 291 13:54:46 -102.397999 0.036691 BFGS: 292 13:54:46 -102.408354 0.444713 BFGS: 293 13:54:46 -102.411642 0.025106 BFGS: 294 13:54:46 -102.396313 0.225953 BFGS: 295 13:54:46 -102.397174 0.033870 BFGS: 296 13:54:47 -102.410783 0.058898 BFGS: 297 13:54:47 -102.397713 0.033453 BFGS: 298 13:54:47 -102.398014 0.039621 BFGS: 299 13:54:47 -102.408341 0.426004 BFGS: 300 13:54:47 -102.411629 0.026007 BFGS: 301 13:54:47 -102.396259 0.245939 BFGS: 302 13:54:47 -102.397164 0.036903 BFGS: 303 13:54:47 -102.410762 0.053040 BFGS: 304 13:54:47 -102.397720 0.034353 BFGS: 305 13:54:47 -102.398030 0.042283 BFGS: 306 13:54:47 -102.408303 0.419897 BFGS: 307 13:54:47 -102.411611 0.027155 BFGS: 308 13:54:47 -102.396223 0.256823 BFGS: 309 13:54:47 -102.397161 0.037972 BFGS: 310 13:54:47 -102.410723 0.051550 BFGS: 311 13:54:47 -102.397732 0.035620 BFGS: 312 13:54:47 -102.406476 0.041336 BFGS: 313 13:54:48 -102.397958 0.036758 BFGS: 314 13:54:48 -102.395052 0.015888 BFGS: 315 13:54:48 -102.410313 0.204022 BFGS: 316 13:54:48 -102.411808 0.026516 BFGS: 317 13:54:48 -102.396755 0.127901 BFGS: 318 13:54:48 -102.397375 0.021055 BFGS: 319 13:54:48 -102.410928 0.113727 BFGS: 320 13:54:48 -102.397758 0.038428 BFGS: 321 13:54:48 -102.397969 0.029062 BFGS: 322 13:54:48 -102.408782 0.453734 BFGS: 323 13:54:48 -102.411762 0.028784 BFGS: 324 13:54:48 -102.396924 0.084315 BFGS: 325 13:54:48 -102.397469 0.017517 BFGS: 326 13:54:48 -102.410850 0.109492 BFGS: 327 13:54:48 -102.397835 0.030343 BFGS: 328 13:54:48 -102.398039 0.023288 BFGS: 329 13:54:49 -102.408502 0.471442 BFGS: 330 13:54:49 -102.411628 0.032468 BFGS: 331 13:54:49 -102.396946 0.100688 BFGS: 332 13:54:49 -102.397499 0.017041 BFGS: 333 13:54:49 -102.410720 0.104459 BFGS: 334 13:54:49 -102.397876 0.027018 BFGS: 335 13:54:49 -102.403533 0.032017 BFGS: 336 13:54:49 -102.411966 0.021669 BFGS: 337 13:54:49 -102.397938 0.017977 BFGS: 338 13:54:49 -102.398002 0.016118 BFGS: 339 13:54:49 -102.409098 0.128412 BFGS: 340 13:54:49 -102.411564 0.026721 BFGS: 341 13:54:49 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0.015627 BFGS: 9922 14:39:02 -102.405995 0.035908 BFGS: 9923 14:39:03 -102.406110 0.031584 BFGS: 9924 14:39:03 -102.405029 0.052090 BFGS: 9925 14:39:03 -102.405647 0.043337 BFGS: 9926 14:39:03 -102.402289 0.047151 BFGS: 9927 14:39:03 -102.406114 0.031294 BFGS: 9928 14:39:03 -102.404405 0.057940 BFGS: 9929 14:39:04 -102.405442 0.047064 BFGS: 9930 14:39:04 -102.402487 0.044703 BFGS: 9931 14:39:04 -102.397607 0.015360 BFGS: 9932 14:39:04 -102.406034 0.034809 BFGS: 9933 14:39:04 -102.397684 0.016054 BFGS: 9934 14:39:04 -102.406108 0.031654 BFGS: 9935 14:39:04 -102.406128 0.029500 BFGS: 9936 14:39:04 -102.397356 0.014870 BFGS: 9937 14:39:05 -102.397507 0.014510 BFGS: 9938 14:39:05 -102.401974 0.050526 BFGS: 9939 14:39:05 -102.403059 0.034884 BFGS: 9940 14:39:05 -102.404601 0.056245 BFGS: 9941 14:39:05 -102.405530 0.045763 BFGS: 9942 14:39:06 -102.402400 0.045821 BFGS: 9943 14:39:06 -102.397660 0.015634 BFGS: 9944 14:39:06 -102.405995 0.035899 BFGS: 9945 14:39:06 -102.406110 0.031565 BFGS: 9946 14:39:07 -102.405033 0.052055 BFGS: 9947 14:39:07 -102.405649 0.043306 BFGS: 9948 14:39:07 -102.402287 0.047172 BFGS: 9949 14:39:08 -102.406114 0.031351 BFGS: 9950 14:39:08 -102.404406 0.057934 BFGS: 9951 14:39:08 -102.405443 0.047067 BFGS: 9952 14:39:08 -102.402486 0.044710 BFGS: 9953 14:39:08 -102.397607 0.015370 BFGS: 9954 14:39:08 -102.406034 0.034815 BFGS: 9955 14:39:08 -102.397684 0.016067 BFGS: 9956 14:39:09 -102.406108 0.031667 BFGS: 9957 14:39:09 -102.406128 0.029531 BFGS: 9958 14:39:10 -102.397353 0.014898 BFGS: 9959 14:39:10 -102.397505 0.014510 BFGS: 9960 14:39:10 -102.401976 0.050504 BFGS: 9961 14:39:10 -102.403060 0.034854 BFGS: 9962 14:39:11 -102.404599 0.056273 BFGS: 9963 14:39:11 -102.405529 0.045790 BFGS: 9964 14:39:11 -102.402401 0.045811 BFGS: 9965 14:39:12 -102.397659 0.015638 BFGS: 9966 14:39:12 -102.405995 0.035889 BFGS: 9967 14:39:12 -102.406110 0.031544 BFGS: 9968 14:39:12 -102.405038 0.052015 BFGS: 9969 14:39:12 -102.405651 0.043272 BFGS: 9970 14:39:12 -102.402285 0.047194 BFGS: 9971 14:39:13 -102.406113 0.031411 BFGS: 9972 14:39:13 -102.404408 0.057928 BFGS: 9973 14:39:13 -102.405443 0.047069 BFGS: 9974 14:39:13 -102.402486 0.044719 BFGS: 9975 14:39:14 -102.397608 0.015379 BFGS: 9976 14:39:14 -102.406034 0.034823 BFGS: 9977 14:39:14 -102.397684 0.016077 BFGS: 9978 14:39:15 -102.406107 0.031681 BFGS: 9979 14:39:15 -102.406127 0.029564 BFGS: 9980 14:39:15 -102.397349 0.014929 BFGS: 9981 14:39:16 -102.397503 0.014508 BFGS: 9982 14:39:16 -102.401978 0.050481 BFGS: 9983 14:39:16 -102.403061 0.034820 BFGS: 9984 14:39:17 -102.404596 0.056305 BFGS: 9985 14:39:17 -102.405528 0.045818 BFGS: 9986 14:39:17 -102.402402 0.045800 BFGS: 9987 14:39:18 -102.397659 0.015639 BFGS: 9988 14:39:18 -102.405996 0.035878 BFGS: 9989 14:39:18 -102.406110 0.031521 BFGS: 9990 14:39:19 -102.405043 0.051970 BFGS: 9991 14:39:19 -102.405652 0.043231 BFGS: 9992 14:39:20 -102.402283 0.047220 BFGS: 9993 14:39:20 -102.406112 0.031476 BFGS: 9994 14:39:20 -102.404410 0.057921 BFGS: 9995 14:39:20 -102.405444 0.047071 BFGS: 9996 14:39:21 -102.402485 0.044728 BFGS: 9997 14:39:21 -102.397608 0.015387 BFGS: 9998 14:39:21 -102.406033 0.034831 BFGS: 9999 14:39:21 -102.397685 0.016085 BFGS: 10000 14:39:22 -102.406107 0.031697 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.03637130134875618 eV/Angstrom Maximum stress component: 0.0008923092418380425 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[6.84857554e-01 3.55120667e-01 3.16477537e-01] [8.15142446e-01 6.44879333e-01 8.16477537e-01] [8.15142446e-01 3.55120667e-01 1.83522463e-01] [6.84857554e-01 6.44879333e-01 6.83522463e-01] [3.15142446e-01 6.44879333e-01 6.83522463e-01] [1.84857554e-01 3.55120667e-01 1.83522463e-01] [1.84857554e-01 6.44879333e-01 8.16477537e-01] [3.15142446e-01 3.55120667e-01 3.16477537e-01] [6.83987053e-01 6.76935643e-01 1.84256004e-01] [8.16012947e-01 3.23064357e-01 6.84256004e-01] [8.16012947e-01 6.76935643e-01 3.15743996e-01] [6.83987053e-01 3.23064357e-01 8.15743996e-01] [3.16012947e-01 3.23064357e-01 8.15743996e-01] [1.83987053e-01 6.76935643e-01 3.15743996e-01] [1.83987053e-01 3.23064357e-01 6.84256004e-01] [3.16012947e-01 6.76935643e-01 1.84256004e-01] [0.00000000e+00 1.00000000e+00 1.02298774e-16] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 1.00000000e+00 1.02298774e-16] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [8.46789923e-01 1.00000000e+00 1.02298774e-16] [6.53210077e-01 1.00000000e+00 5.00000000e-01] [1.53210077e-01 1.00000000e+00 1.02298774e-16] [3.46789923e-01 1.00000000e+00 5.00000000e-01] [2.50000000e-01 5.16153271e-01 2.50000000e-01] [2.50000000e-01 4.83846729e-01 7.50000000e-01] [7.50000000e-01 4.83846729e-01 7.50000000e-01] [7.50000000e-01 5.16153271e-01 2.50000000e-01] [9.05666911e-35 9.62892021e-01 6.53706562e-01] [5.00000000e-01 3.71079787e-02 1.53706562e-01] [5.00000000e-01 9.62892021e-01 8.46293438e-01] [0.00000000e+00 3.71079787e-02 3.46293438e-01]] cellpar = Cell([[8.18261510093681, 1.873515008351351e-34, 0.0], [-1.1699961105466956e-34, 3.32947458377012, 0.0], [0.0, 0.0, 8.116502614016984]]) forces = [[ 1.60955376e-03 2.26808566e-03 -1.53024793e-03] [-1.60955376e-03 -2.26808566e-03 -1.53024793e-03] [-1.60955376e-03 2.26808566e-03 1.53024793e-03] [ 1.60955376e-03 -2.26808566e-03 1.53024793e-03] [-1.60955376e-03 -2.26808566e-03 1.53024793e-03] [ 1.60955376e-03 2.26808566e-03 1.53024793e-03] [ 1.60955376e-03 -2.26808566e-03 -1.53024793e-03] [-1.60955376e-03 2.26808566e-03 -1.53024793e-03] [ 3.19043234e-03 -2.63611334e-03 2.55085579e-03] [-3.19043234e-03 2.63611334e-03 2.55085579e-03] [-3.19043234e-03 -2.63611334e-03 -2.55085579e-03] [ 3.19043234e-03 2.63611334e-03 -2.55085579e-03] [-3.19043234e-03 2.63611334e-03 -2.55085579e-03] [ 3.19043234e-03 -2.63611334e-03 -2.55085579e-03] [ 3.19043234e-03 2.63611334e-03 2.55085579e-03] [-3.19043234e-03 -2.63611334e-03 2.55085579e-03] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.82275512e-04 -1.56215757e-38 0.00000000e+00] [ 6.82275512e-04 1.56215757e-38 0.00000000e+00] [ 6.82275512e-04 1.56215757e-38 0.00000000e+00] [-6.82275512e-04 -1.56215757e-38 0.00000000e+00] [-1.27810800e-36 3.63713013e-02 0.00000000e+00] [ 5.28789107e-26 -3.63713013e-02 0.00000000e+00] [ 1.27810800e-36 -3.63713013e-02 0.00000000e+00] [-5.28789107e-26 3.63713013e-02 0.00000000e+00] [-7.99328454e-37 2.27466036e-02 6.63752880e-03] [-1.26909386e-24 -2.27466036e-02 6.63752880e-03] [ 1.26909386e-24 2.27466036e-02 -6.63752880e-03] [ 7.99328454e-37 -2.27466036e-02 -6.63752880e-03]] stress = [-8.92309242e-04 -2.91668568e-04 2.89047785e-05 0.00000000e+00 0.00000000e+00 -2.96593129e-38] energy per atom = -3.15614170689215 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.70809198 0.22747052 0.3296366 ] [0.66950361 0.95135091 0.20782446] [0. 0. 0. ] [0.5 0. 0. ] [0.87776534 0. 0. ] [0.25 0.09302556 0.25 ] [0. 0.11100877 0.61177555]] spacegroup = 53 cell = [[9.7071, 0, 0], [0, 3.9572, 0], [0, 0, 9.8701]] ========================================= Step Time Energy fmax BFGS: 0 14:39:26 -86.705940 18.340419 BFGS: 1 14:39:27 -94.152828 15.822101 BFGS: 2 14:39:27 -85.640243 37.898349 BFGS: 3 14:39:27 -98.538895 18.354869 BFGS: 4 14:39:27 -93.590725 57.488269 BFGS: 5 14:39:27 -97.868133 16.084644 BFGS: 6 14:39:28 -99.739175 9.605918 BFGS: 7 14:39:28 -99.834509 3.638527 BFGS: 8 14:39:28 -99.837206 9.400050 BFGS: 9 14:39:28 -99.748709 5.867773 BFGS: 10 14:39:28 -99.820520 4.452931 BFGS: 11 14:39:28 -99.897244 1.469479 BFGS: 12 14:39:29 -99.901355 2.649446 BFGS: 13 14:39:29 -99.906220 0.310538 BFGS: 14 14:39:29 -99.906651 0.381442 BFGS: 15 14:39:29 -99.907867 0.138422 BFGS: 16 14:39:29 -99.912445 1.352406 BFGS: 17 14:39:30 -99.916947 3.301908 BFGS: 18 14:39:30 -99.924195 2.871314 BFGS: 19 14:39:30 -99.943861 1.677278 BFGS: 20 14:39:30 -99.955403 2.204843 BFGS: 21 14:39:30 -99.962177 2.720479 BFGS: 22 14:39:31 -99.974815 3.183925 BFGS: 23 14:39:31 -99.979093 1.516667 BFGS: 24 14:39:31 -99.984736 0.384054 BFGS: 25 14:39:31 -99.982208 3.983907 BFGS: 26 14:39:32 -99.987406 0.729597 BFGS: 27 14:39:32 -99.988838 0.679251 BFGS: 28 14:39:32 -99.993537 2.214791 BFGS: 29 14:39:32 -99.997349 0.611007 BFGS: 30 14:39:32 -100.001802 0.823716 BFGS: 31 14:39:33 -100.005058 0.530536 BFGS: 32 14:39:33 -100.007736 0.865110 BFGS: 33 14:39:33 -100.008746 0.521723 BFGS: 34 14:39:33 -100.010044 0.099858 BFGS: 35 14:39:33 -100.011588 0.094120 BFGS: 36 14:39:33 -100.013601 0.530141 BFGS: 37 14:39:33 -100.014809 0.173920 BFGS: 38 14:39:34 -100.016657 0.248762 BFGS: 39 14:39:34 -100.020084 0.375929 BFGS: 40 14:39:34 -100.018285 2.419033 BFGS: 41 14:39:35 -100.022579 1.898656 BFGS: 42 14:39:35 -100.020523 0.122319 BFGS: 43 14:39:35 -100.025657 0.703017 BFGS: 44 14:39:35 -100.031752 1.723952 BFGS: 45 14:39:35 -100.045004 2.101760 BFGS: 46 14:39:35 -100.050775 2.186325 BFGS: 47 14:39:35 -100.056581 2.245702 BFGS: 48 14:39:36 -100.062434 2.297197 BFGS: 49 14:39:36 -100.068335 2.342083 BFGS: 50 14:39:36 -100.074280 2.381983 BFGS: 51 14:39:36 -100.080271 2.418228 BFGS: 52 14:39:37 -100.086307 2.451888 BFGS: 53 14:39:37 -100.092389 2.483807 BFGS: 54 14:39:37 -100.098519 2.514643 BFGS: 55 14:39:37 -100.104697 2.544826 BFGS: 56 14:39:37 -100.110919 2.574096 BFGS: 57 14:39:38 -100.117196 2.603589 BFGS: 58 14:39:38 -100.123528 2.633443 BFGS: 59 14:39:39 -100.129919 2.663734 BFGS: 60 14:39:39 -100.136370 2.694491 BFGS: 61 14:39:39 -100.142883 2.725708 BFGS: 62 14:39:39 -100.149461 2.757353 BFGS: 63 14:39:39 -100.156105 2.789377 BFGS: 64 14:39:40 -100.162817 2.821711 BFGS: 65 14:39:40 -100.169598 2.854150 BFGS: 66 14:39:40 -100.176463 2.887715 BFGS: 67 14:39:40 -100.183402 2.921141 BFGS: 68 14:39:40 -100.190415 2.954377 BFGS: 69 14:39:40 -100.197504 2.987371 BFGS: 70 14:39:41 -100.204671 3.020058 BFGS: 71 14:39:41 -100.211917 3.052365 BFGS: 72 14:39:41 -100.219242 3.084214 BFGS: 73 14:39:41 -100.226650 3.115515 BFGS: 74 14:39:41 -100.234139 3.146177 BFGS: 75 14:39:41 -100.241712 3.176106 BFGS: 76 14:39:41 -100.249368 3.205202 BFGS: 77 14:39:42 -100.257109 3.233365 BFGS: 78 14:39:42 -100.264934 3.260491 BFGS: 79 14:39:42 -100.272844 3.286476 BFGS: 80 14:39:42 -100.280868 3.311216 BFGS: 81 14:39:43 -100.288866 3.335166 BFGS: 82 14:39:43 -100.296950 3.357469 BFGS: 83 14:39:43 -100.305116 3.378575 BFGS: 84 14:39:43 -100.313363 3.398360 BFGS: 85 14:39:43 -100.321690 3.416700 BFGS: 86 14:39:43 -100.330093 3.433479 BFGS: 87 14:39:44 -100.338572 3.448593 BFGS: 88 14:39:44 -100.347125 3.461951 BFGS: 89 14:39:44 -100.355747 3.473472 BFGS: 90 14:39:44 -100.364437 3.483087 BFGS: 91 14:39:44 -100.373191 3.490739 BFGS: 92 14:39:44 -100.382006 3.496382 BFGS: 93 14:39:45 -100.390878 3.499981 BFGS: 94 14:39:45 -100.399803 3.501516 BFGS: 95 14:39:45 -100.408776 3.500981 BFGS: 96 14:39:45 -100.417794 3.498381 BFGS: 97 14:39:45 -100.426851 3.493730 BFGS: 98 14:39:45 -100.435937 3.487143 BFGS: 99 14:39:45 -100.445068 3.477849 BFGS: 100 14:39:45 -100.454223 3.466589 BFGS: 101 14:39:46 -100.463397 3.453405 BFGS: 102 14:39:46 -100.472570 3.438379 BFGS: 103 14:39:46 -100.481733 3.421655 BFGS: 104 14:39:46 -100.490718 3.403382 BFGS: 105 14:39:46 -100.499862 3.383243 BFGS: 106 14:39:47 -100.508995 3.361849 BFGS: 107 14:39:47 -100.518117 3.339236 BFGS: 108 14:39:47 -100.527231 3.315436 BFGS: 109 14:39:47 -100.536309 3.292875 BFGS: 110 14:39:47 -100.545385 3.268611 BFGS: 111 14:39:47 -100.554459 3.242937 BFGS: 112 14:39:48 -100.563529 3.215892 BFGS: 113 14:39:48 -100.572596 3.187485 BFGS: 114 14:39:48 -100.581659 3.157713 BFGS: 115 14:39:48 -100.590719 3.126569 BFGS: 116 14:39:48 -100.599776 3.094041 BFGS: 117 14:39:49 -100.608828 3.060109 BFGS: 118 14:39:49 -100.617878 3.024755 BFGS: 119 14:39:49 -100.626923 2.987963 BFGS: 120 14:39:50 -100.635966 2.949736 BFGS: 121 14:39:50 -100.645005 2.910052 BFGS: 122 14:39:50 -100.654040 2.868918 BFGS: 123 14:39:50 -100.663073 2.826356 BFGS: 124 14:39:51 -100.672102 2.782400 BFGS: 125 14:39:51 -100.681128 2.737089 BFGS: 126 14:39:51 -100.690151 2.690466 BFGS: 127 14:39:51 -100.699173 2.642588 BFGS: 128 14:39:52 -100.710963 2.604045 BFGS: 129 14:39:52 -100.719770 2.561319 BFGS: 130 14:39:53 -100.728666 2.515073 BFGS: 131 14:39:53 -100.737595 2.467358 BFGS: 132 14:39:53 -100.746556 2.460579 BFGS: 133 14:39:53 -100.755577 2.479024 BFGS: 134 14:39:54 -100.764495 2.501086 BFGS: 135 14:39:54 -100.773505 2.518668 BFGS: 136 14:39:54 -100.782578 2.533062 BFGS: 137 14:39:54 -100.791703 2.544756 BFGS: 138 14:39:54 -100.800873 2.554022 BFGS: 139 14:39:54 -100.810088 2.561014 BFGS: 140 14:39:55 -100.819345 2.565840 BFGS: 141 14:39:55 -100.828642 2.568669 BFGS: 142 14:39:55 -100.837967 2.569998 BFGS: 143 14:39:55 -100.847915 2.502545 BFGS: 144 14:39:55 -100.860487 2.328813 BFGS: 145 14:39:56 -100.872501 2.054076 BFGS: 146 14:39:56 -100.882533 1.882523 BFGS: 147 14:39:57 -100.892018 1.745836 BFGS: 148 14:39:57 -100.901290 1.626702 BFGS: 149 14:39:57 -100.910531 1.515642 BFGS: 150 14:39:58 -100.919810 1.409538 BFGS: 151 14:39:58 -100.929170 1.306673 BFGS: 152 14:39:58 -100.938643 1.206038 BFGS: 153 14:39:59 -100.948253 1.107011 BFGS: 154 14:39:59 -100.957741 1.008050 BFGS: 155 14:39:59 -100.967731 0.908288 BFGS: 156 14:40:00 -100.977879 0.716943 BFGS: 157 14:40:00 -100.987793 0.579022 BFGS: 158 14:40:00 -101.002563 0.491641 BFGS: 159 14:40:00 -101.019905 2.248859 BFGS: 160 14:40:00 -101.046488 4.042608 BFGS: 161 14:40:01 -101.078105 5.035151 BFGS: 162 14:40:01 -101.111585 5.547628 BFGS: 163 14:40:01 -101.147059 5.786622 BFGS: 164 14:40:01 -101.181417 5.849734 BFGS: 165 14:40:02 -101.221286 5.746664 BFGS: 166 14:40:02 -101.264316 5.567189 BFGS: 167 14:40:02 -101.314477 5.302334 BFGS: 168 14:40:02 -101.393293 4.284078 BFGS: 169 14:40:02 -101.446425 3.628687 BFGS: 170 14:40:02 -101.488839 3.307215 BFGS: 171 14:40:03 -101.524753 3.408990 BFGS: 172 14:40:03 -101.556679 3.477341 BFGS: 173 14:40:03 -101.572373 3.574433 BFGS: 174 14:40:04 -101.607635 3.376343 BFGS: 175 14:40:04 -101.636318 3.215108 BFGS: 176 14:40:04 -101.661194 3.080794 BFGS: 177 14:40:04 -101.683564 2.965476 BFGS: 178 14:40:04 -101.704134 2.863374 BFGS: 179 14:40:05 -101.723323 2.770733 BFGS: 180 14:40:05 -101.741399 2.685285 BFGS: 181 14:40:05 -101.758545 2.605724 BFGS: 182 14:40:06 -101.774891 2.531321 BFGS: 183 14:40:06 -101.790535 2.461509 BFGS: 184 14:40:07 -101.805527 2.392173 BFGS: 185 14:40:07 -101.819919 2.326684 BFGS: 186 14:40:07 -101.833759 2.266816 BFGS: 187 14:40:08 -101.847069 2.210374 BFGS: 188 14:40:08 -101.851569 1.996990 BFGS: 189 14:40:08 -101.865163 1.724088 BFGS: 190 14:40:09 -101.878466 1.685317 BFGS: 191 14:40:09 -101.891311 1.746254 BFGS: 192 14:40:09 -101.903630 1.845829 BFGS: 193 14:40:09 -101.915519 1.965997 BFGS: 194 14:40:10 -101.927059 2.091210 BFGS: 195 14:40:10 -101.938327 2.209196 BFGS: 196 14:40:10 -101.949411 2.310853 BFGS: 197 14:40:10 -101.960356 2.391480 BFGS: 198 14:40:11 -101.971169 2.448202 BFGS: 199 14:40:11 -101.982039 2.479441 BFGS: 200 14:40:11 -101.993144 2.465357 BFGS: 201 14:40:11 -102.004592 2.428495 BFGS: 202 14:40:12 -102.016535 2.369993 BFGS: 203 14:40:12 -102.029168 2.292617 BFGS: 204 14:40:12 -102.034384 2.198789 BFGS: 205 14:40:12 -102.060526 1.884860 BFGS: 206 14:40:13 -102.075859 2.305946 BFGS: 207 14:40:13 -102.085210 1.776985 BFGS: 208 14:40:13 -102.092123 1.909132 BFGS: 209 14:40:13 -102.107185 2.233726 BFGS: 210 14:40:14 -102.121051 2.394626 BFGS: 211 14:40:14 -102.135700 2.523081 BFGS: 212 14:40:14 -102.149058 2.557219 BFGS: 213 14:40:15 -102.162855 2.577857 BFGS: 214 14:40:15 -102.184414 2.559995 BFGS: 215 14:40:15 -102.197260 2.481284 BFGS: 216 14:40:15 -102.209644 2.280459 BFGS: 217 14:40:16 -102.230245 2.138594 BFGS: 218 14:40:16 -102.241302 1.949083 BFGS: 219 14:40:16 -102.252411 1.786644 BFGS: 220 14:40:17 -102.262523 1.655242 BFGS: 221 14:40:17 -102.272487 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14:44:01 -102.397026 0.023748 BFGS: 1022 14:44:02 -102.397373 0.014761 BFGS: 1023 14:44:02 -102.410312 0.033215 BFGS: 1024 14:44:02 -102.414465 0.025027 BFGS: 1025 14:44:02 -102.395969 0.090358 BFGS: 1026 14:44:02 -102.396979 0.022853 BFGS: 1027 14:44:02 -102.410746 0.032350 BFGS: 1028 14:44:03 -102.397580 0.018919 BFGS: 1029 14:44:03 -102.411478 0.026492 BFGS: 1030 14:44:03 -102.397689 0.020428 BFGS: 1031 14:44:03 -102.406124 0.030401 BFGS: 1032 14:44:04 -102.406145 0.027791 BFGS: 1033 14:44:04 -102.397388 0.014219 BFGS: 1034 14:44:04 -102.397538 0.014909 BFGS: 1035 14:44:05 -102.410192 0.034066 BFGS: 1036 14:44:05 -102.414374 0.026626 BFGS: 1037 14:44:05 -102.393218 0.087304 BFGS: 1038 14:44:06 -102.397081 0.022028 BFGS: 1039 14:44:06 -102.410695 0.033671 BFGS: 1040 14:44:06 -102.397642 0.017938 BFGS: 1041 14:44:07 -102.411436 0.026899 BFGS: 1042 14:44:07 -102.406127 0.029974 BFGS: 1043 14:44:07 -102.393934 0.037773 BFGS: 1044 14:44:07 -102.394362 0.016252 BFGS: 1045 14:44:08 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1970 14:48:23 -102.397700 0.016818 BFGS: 1971 14:48:23 -102.404940 0.060899 BFGS: 1972 14:48:23 -102.405986 0.036476 BFGS: 1973 14:48:24 -102.401876 0.070323 BFGS: 1974 14:48:24 -102.402687 0.041130 BFGS: 1975 14:48:24 -102.405437 0.047699 BFGS: 1976 14:48:24 -102.406169 0.027297 BFGS: 1977 14:48:25 -102.401908 0.065074 BFGS: 1978 14:48:25 -102.402656 0.041634 BFGS: 1979 14:48:25 -102.405470 0.044883 BFGS: 1980 14:48:25 -102.397706 0.017425 BFGS: 1981 14:48:26 -102.406046 0.035042 BFGS: 1982 14:48:26 -102.406144 0.031084 BFGS: 1983 14:48:27 -102.402033 0.055003 BFGS: 1984 14:48:27 -102.402676 0.041358 BFGS: 1985 14:48:27 -102.405456 0.045105 BFGS: 1986 14:48:27 -102.397717 0.017743 BFGS: 1987 14:48:28 -102.406040 0.035213 BFGS: 1988 14:48:28 -102.406140 0.031408 BFGS: 1989 14:48:29 -102.401968 0.055508 BFGS: 1990 14:48:29 -102.402654 0.041698 BFGS: 1991 14:48:29 -102.405478 0.044816 BFGS: 1992 14:48:30 -102.397703 0.017387 BFGS: 1993 14:48:30 -102.406050 0.034954 BFGS: 1994 14:48:30 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0.017535 BFGS: 2019 14:48:37 -102.406038 0.035216 BFGS: 2020 14:48:37 -102.406140 0.031378 BFGS: 2021 14:48:38 -102.401973 0.052387 BFGS: 2022 14:48:38 -102.402655 0.041626 BFGS: 2023 14:48:38 -102.405462 0.044903 BFGS: 2024 14:48:38 -102.397703 0.017290 BFGS: 2025 14:48:39 -102.406046 0.035010 BFGS: 2026 14:48:39 -102.406146 0.030988 BFGS: 2027 14:48:39 -102.402059 0.048844 BFGS: 2028 14:48:40 -102.402685 0.041109 BFGS: 2029 14:48:40 -102.405440 0.045182 BFGS: 2030 14:48:40 -102.397721 0.017574 BFGS: 2031 14:48:40 -102.406036 0.035292 BFGS: 2032 14:48:41 -102.406138 0.031534 BFGS: 2033 14:48:41 -102.401945 0.049939 BFGS: 2034 14:48:41 -102.402647 0.041743 BFGS: 2035 14:48:41 -102.405476 0.044718 BFGS: 2036 14:48:42 -102.397697 0.017062 BFGS: 2037 14:48:42 -102.406052 0.034864 BFGS: 2038 14:48:42 -102.406151 0.030699 BFGS: 2039 14:48:43 -102.402124 0.048198 BFGS: 2040 14:48:43 -102.405665 0.040092 BFGS: 2041 14:48:43 -102.405406 0.045586 BFGS: 2042 14:48:43 -102.406172 0.026268 BFGS: 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0.015371 BFGS: 9757 15:21:51 -102.406021 0.034013 BFGS: 9758 15:21:52 -102.406115 0.030155 BFGS: 9759 15:21:52 -102.405170 0.048466 BFGS: 9760 15:21:52 -102.397293 0.014404 BFGS: 9761 15:21:52 -102.402550 0.042395 BFGS: 9762 15:21:52 -102.397655 0.015145 BFGS: 9763 15:21:52 -102.406020 0.034041 BFGS: 9764 15:21:52 -102.406118 0.029895 BFGS: 9765 15:21:53 -102.405205 0.048071 BFGS: 9766 15:21:53 -102.397305 0.014345 BFGS: 9767 15:21:53 -102.402563 0.042226 BFGS: 9768 15:21:53 -102.397658 0.015022 BFGS: 9769 15:21:53 -102.406020 0.034018 BFGS: 9770 15:21:54 -102.406117 0.030008 BFGS: 9771 15:21:54 -102.405187 0.048281 BFGS: 9772 15:21:54 -102.397299 0.014376 BFGS: 9773 15:21:54 -102.402556 0.042325 BFGS: 9774 15:21:54 -102.397657 0.014889 BFGS: 9775 15:21:54 -102.406020 0.034010 BFGS: 9776 15:21:54 -102.406117 0.029965 BFGS: 9777 15:21:54 -102.405191 0.048242 BFGS: 9778 15:21:54 -102.397300 0.014353 BFGS: 9779 15:21:55 -102.402557 0.042310 BFGS: 9780 15:21:55 -102.397657 0.014778 BFGS: 9781 15:21:55 -102.406020 0.033993 BFGS: 9782 15:21:55 -102.406117 0.029985 BFGS: 9783 15:21:55 -102.405186 0.048305 BFGS: 9784 15:21:55 -102.397298 0.014332 BFGS: 9785 15:21:55 -102.402555 0.042340 BFGS: 9786 15:21:56 -102.397657 0.014670 BFGS: 9787 15:21:56 -102.406019 0.034018 BFGS: 9788 15:21:56 -102.406117 0.029979 BFGS: 9789 15:21:56 -102.405185 0.048318 BFGS: 9790 15:21:57 -102.397298 0.014325 BFGS: 9791 15:21:57 -102.402554 0.042348 BFGS: 9792 15:21:57 -102.397657 0.014575 BFGS: 9793 15:21:58 -102.406019 0.034015 BFGS: 9794 15:21:58 -102.406117 0.029984 BFGS: 9795 15:21:58 -102.405182 0.048352 BFGS: 9796 15:21:58 -102.397297 0.014316 BFGS: 9797 15:21:58 -102.402552 0.042366 BFGS: 9798 15:21:58 -102.397657 0.014488 BFGS: 9799 15:21:58 -102.406019 0.034025 BFGS: 9800 15:21:59 -102.406117 0.029985 BFGS: 9801 15:21:59 -102.405180 0.048379 BFGS: 9802 15:21:59 -102.405698 0.031668 BFGS: 9803 15:21:59 -102.402123 0.047390 BFGS: 9804 15:21:59 -102.406091 0.031688 BFGS: 9805 15:22:00 -102.404319 0.056423 BFGS: 9806 15:22:00 -102.405410 0.045449 BFGS: 9807 15:22:00 -102.402404 0.044169 BFGS: 9808 15:22:00 -102.397609 0.014447 BFGS: 9809 15:22:00 -102.406021 0.034007 BFGS: 9810 15:22:00 -102.406135 0.026960 BFGS: 9811 15:22:00 -102.405581 0.042642 BFGS: 9812 15:22:00 -102.397449 0.013891 BFGS: 9813 15:22:00 -102.402713 0.040084 BFGS: 9814 15:22:00 -102.406130 0.028343 BFGS: 9815 15:22:01 -102.404856 0.051588 BFGS: 9816 15:22:01 -102.405591 0.042383 BFGS: 9817 15:22:01 -102.402232 0.046018 BFGS: 9818 15:22:01 -102.406124 0.029288 BFGS: 9819 15:22:01 -102.404352 0.056020 BFGS: 9820 15:22:02 -102.405428 0.045170 BFGS: 9821 15:22:02 -102.402388 0.044254 BFGS: 9822 15:22:02 -102.397619 0.014606 BFGS: 9823 15:22:02 -102.406014 0.034191 BFGS: 9824 15:22:03 -102.406130 0.028307 BFGS: 9825 15:22:03 -102.405409 0.045494 BFGS: 9826 15:22:03 -102.397380 0.014000 BFGS: 9827 15:22:03 -102.402639 0.041141 BFGS: 9828 15:22:04 -102.397681 0.014792 BFGS: 9829 15:22:04 -102.406021 0.033975 BFGS: 9830 15:22:04 -102.406107 0.030670 BFGS: 9831 15:22:04 -102.405080 0.049444 BFGS: 9832 15:22:04 -102.405662 0.040140 BFGS: 9833 15:22:05 -102.402158 0.046891 BFGS: 9834 15:22:05 -102.406098 0.031264 BFGS: 9835 15:22:05 -102.404299 0.056522 BFGS: 9836 15:22:05 -102.405404 0.045519 BFGS: 9837 15:22:06 -102.402409 0.044052 BFGS: 9838 15:22:06 -102.397605 0.014592 BFGS: 9839 15:22:06 -102.406024 0.033935 BFGS: 9840 15:22:07 -102.406137 0.025464 BFGS: 9841 15:22:07 -102.397315 0.014244 BFGS: 9842 15:22:07 -102.397496 0.014001 BFGS: 9843 15:22:08 -102.401861 0.049704 BFGS: 9844 15:22:08 -102.403051 0.033906 BFGS: 9845 15:22:08 -102.404481 0.055012 BFGS: 9846 15:22:08 -102.405488 0.044316 BFGS: 9847 15:22:09 -102.402325 0.045007 BFGS: 9848 15:22:09 -102.397654 0.014778 BFGS: 9849 15:22:09 -102.405987 0.034871 BFGS: 9850 15:22:09 -102.406111 0.030453 BFGS: 9851 15:22:10 -102.405016 0.050095 BFGS: 9852 15:22:10 -102.405638 0.041085 BFGS: 9853 15:22:10 -102.402177 0.046676 BFGS: 9854 15:22:11 -102.406107 0.030774 BFGS: 9855 15:22:11 -102.404275 0.056720 BFGS: 9856 15:22:11 -102.405397 0.045602 BFGS: 9857 15:22:11 -102.402412 0.044030 BFGS: 9858 15:22:12 -102.397601 0.014778 BFGS: 9859 15:22:12 -102.406026 0.033898 BFGS: 9860 15:22:12 -102.397686 0.015306 BFGS: 9861 15:22:13 -102.406106 0.030755 BFGS: 9862 15:22:13 -102.406128 0.028709 BFGS: 9863 15:22:13 -102.397317 0.014338 BFGS: 9864 15:22:13 -102.397488 0.014015 BFGS: 9865 15:22:14 -102.401863 0.049785 BFGS: 9866 15:22:14 -102.403054 0.033833 BFGS: 9867 15:22:14 -102.404466 0.055192 BFGS: 9868 15:22:15 -102.405482 0.044425 BFGS: 9869 15:22:15 -102.402326 0.045057 BFGS: 9870 15:22:15 -102.397652 0.014906 BFGS: 9871 15:22:15 -102.405989 0.034864 BFGS: 9872 15:22:15 -102.406112 0.030387 BFGS: 9873 15:22:15 -102.405031 0.049956 BFGS: 9874 15:22:15 -102.405644 0.040898 BFGS: 9875 15:22:16 -102.402170 0.046808 BFGS: 9876 15:22:16 -102.406104 0.030950 BFGS: 9877 15:22:16 -102.404277 0.056721 BFGS: 9878 15:22:16 -102.405398 0.045600 BFGS: 9879 15:22:17 -102.402410 0.044093 BFGS: 9880 15:22:17 -102.397603 0.014892 BFGS: 9881 15:22:17 -102.406025 0.033936 BFGS: 9882 15:22:18 -102.406137 0.019732 BFGS: 9883 15:22:18 -102.397546 0.014251 BFGS: 9884 15:22:18 -102.397623 0.014743 BFGS: 9885 15:22:18 -102.401678 0.051179 BFGS: 9886 15:22:19 -102.402969 0.035735 BFGS: 9887 15:22:19 -102.404625 0.053669 BFGS: 9888 15:22:19 -102.405568 0.042845 BFGS: 9889 15:22:19 -102.402242 0.045898 BFGS: 9890 15:22:20 -102.406131 0.028225 BFGS: 9891 15:22:20 -102.404559 0.054281 BFGS: 9892 15:22:20 -102.405502 0.044042 BFGS: 9893 15:22:20 -102.402308 0.045202 BFGS: 9894 15:22:21 -102.397662 0.015307 BFGS: 9895 15:22:21 -102.405981 0.035011 BFGS: 9896 15:22:21 -102.406106 0.030797 BFGS: 9897 15:22:21 -102.404947 0.050802 BFGS: 9898 15:22:22 -102.405614 0.041756 BFGS: 9899 15:22:22 -102.402196 0.046503 BFGS: 9900 15:22:22 -102.406116 0.030188 BFGS: 9901 15:22:23 -102.404248 0.056954 BFGS: 9902 15:22:23 -102.405392 0.045655 BFGS: 9903 15:22:23 -102.402410 0.044063 BFGS: 9904 15:22:24 -102.397599 0.015131 BFGS: 9905 15:22:24 -102.406027 0.033886 BFGS: 9906 15:22:24 -102.397684 0.015802 BFGS: 9907 15:22:24 -102.406107 0.030713 BFGS: 9908 15:22:25 -102.406129 0.028577 BFGS: 9909 15:22:25 -102.397336 0.014322 BFGS: 9910 15:22:25 -102.397498 0.014195 BFGS: 9911 15:22:26 -102.401842 0.049988 BFGS: 9912 15:22:26 -102.403048 0.034003 BFGS: 9913 15:22:26 -102.404473 0.055151 BFGS: 9914 15:22:27 -102.405487 0.044334 BFGS: 9915 15:22:27 -102.402316 0.045189 BFGS: 9916 15:22:27 -102.397655 0.015281 BFGS: 9917 15:22:27 -102.405985 0.034938 BFGS: 9918 15:22:28 -102.406110 0.030547 BFGS: 9919 15:22:28 -102.405000 0.050286 BFGS: 9920 15:22:28 -102.405633 0.041200 BFGS: 9921 15:22:29 -102.402175 0.046773 BFGS: 9922 15:22:29 -102.406108 0.030737 BFGS: 9923 15:22:29 -102.404263 0.057378 BFGS: 9924 15:22:30 -102.405395 0.045634 BFGS: 9925 15:22:30 -102.402407 0.044133 BFGS: 9926 15:22:30 -102.397601 0.015152 BFGS: 9927 15:22:30 -102.406025 0.033935 BFGS: 9928 15:22:31 -102.397686 0.015900 BFGS: 9929 15:22:31 -102.406106 0.030790 BFGS: 9930 15:22:31 -102.406128 0.028746 BFGS: 9931 15:22:31 -102.397316 0.014518 BFGS: 9932 15:22:32 -102.397487 0.014136 BFGS: 9933 15:22:32 -102.401856 0.049902 BFGS: 9934 15:22:32 -102.403054 0.033855 BFGS: 9935 15:22:32 -102.404459 0.055284 BFGS: 9936 15:22:32 -102.405481 0.044446 BFGS: 9937 15:22:32 -102.402322 0.045146 BFGS: 9938 15:22:32 -102.397652 0.015309 BFGS: 9939 15:22:32 -102.405988 0.034891 BFGS: 9940 15:22:32 -102.406112 0.030418 BFGS: 9941 15:22:33 -102.405028 0.050008 BFGS: 9942 15:22:33 -102.405643 0.040856 BFGS: 9943 15:22:33 -102.402164 0.046901 BFGS: 9944 15:22:33 -102.406104 0.030990 BFGS: 9945 15:22:33 -102.404272 0.058390 BFGS: 9946 15:22:33 -102.405397 0.045611 BFGS: 9947 15:22:33 -102.402405 0.044174 BFGS: 9948 15:22:33 -102.397603 0.015200 BFGS: 9949 15:22:33 -102.406024 0.033972 BFGS: 9950 15:22:33 -102.406137 0.023666 BFGS: 9951 15:22:33 -102.397419 0.014097 BFGS: 9952 15:22:34 -102.397552 0.014547 BFGS: 9953 15:22:34 -102.401772 0.050533 BFGS: 9954 15:22:34 -102.403015 0.034776 BFGS: 9955 15:22:34 -102.404537 0.054545 BFGS: 9956 15:22:34 -102.405521 0.043748 BFGS: 9957 15:22:34 -102.402283 0.045508 BFGS: 9958 15:22:34 -102.397674 0.015639 BFGS: 9959 15:22:35 -102.405971 0.035231 BFGS: 9960 15:22:35 -102.406098 0.031241 BFGS: 9961 15:22:35 -102.404849 0.051796 BFGS: 9962 15:22:36 -102.405581 0.042570 BFGS: 9963 15:22:36 -102.402225 0.046219 BFGS: 9964 15:22:36 -102.406127 0.029048 BFGS: 9965 15:22:36 -102.404407 0.055653 BFGS: 9966 15:22:37 -102.405449 0.044868 BFGS: 9967 15:22:37 -102.402356 0.044711 BFGS: 9968 15:22:37 -102.397632 0.015544 BFGS: 9969 15:22:37 -102.406003 0.034515 BFGS: 9970 15:22:38 -102.406123 0.029408 BFGS: 9971 15:22:38 -102.405235 0.047718 BFGS: 9972 15:22:38 -102.397316 0.014446 BFGS: 9973 15:22:38 -102.402578 0.042035 BFGS: 9974 15:22:38 -102.397660 0.015653 BFGS: 9975 15:22:39 -102.406022 0.034006 BFGS: 9976 15:22:39 -102.406117 0.030049 BFGS: 9977 15:22:39 -102.405193 0.048220 BFGS: 9978 15:22:40 -102.397301 0.014532 BFGS: 9979 15:22:40 -102.402562 0.042262 BFGS: 9980 15:22:40 -102.397656 0.015465 BFGS: 9981 15:22:40 -102.406021 0.034011 BFGS: 9982 15:22:41 -102.406118 0.029921 BFGS: 9983 15:22:41 -102.405209 0.048036 BFGS: 9984 15:22:41 -102.397307 0.014486 BFGS: 9985 15:22:41 -102.402568 0.042184 BFGS: 9986 15:22:42 -102.397658 0.015342 BFGS: 9987 15:22:42 -102.406021 0.033986 BFGS: 9988 15:22:42 -102.406117 0.029980 BFGS: 9989 15:22:42 -102.405199 0.048160 BFGS: 9990 15:22:43 -102.397303 0.014486 BFGS: 9991 15:22:43 -102.402563 0.042242 BFGS: 9992 15:22:43 -102.397657 0.015209 BFGS: 9993 15:22:44 -102.403065 0.033545 BFGS: 9994 15:22:44 -102.406118 0.029950 BFGS: 9995 15:22:44 -102.405195 0.047999 BFGS: 9996 15:22:45 -102.397302 0.014266 BFGS: 9997 15:22:45 -102.402568 0.042054 BFGS: 9998 15:22:45 -102.397657 0.015083 BFGS: 9999 15:22:45 -102.406022 0.034008 BFGS: 10000 15:22:46 -102.406118 0.029953 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.035600130786335324 eV/Angstrom Maximum stress component: 0.0008448473728095372 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[6.84856840e-01 6.44866945e-01 3.16476608e-01] [8.15143160e-01 3.55133055e-01 8.16476608e-01] [8.15143160e-01 6.44866945e-01 1.83523392e-01] [6.84856840e-01 3.55133055e-01 6.83523392e-01] [3.15143160e-01 3.55133055e-01 6.83523392e-01] [1.84856840e-01 6.44866945e-01 1.83523392e-01] [1.84856840e-01 3.55133055e-01 8.16476608e-01] [3.15143160e-01 6.44866945e-01 3.16476608e-01] [6.83989919e-01 3.23056246e-01 1.84253760e-01] [8.16010081e-01 6.76943754e-01 6.84253760e-01] [8.16010081e-01 3.23056246e-01 3.15746240e-01] [6.83989919e-01 6.76943754e-01 8.15746240e-01] [3.16010081e-01 6.76943754e-01 8.15746240e-01] [1.83989919e-01 3.23056246e-01 3.15746240e-01] [1.83989919e-01 6.76943754e-01 6.84253760e-01] [3.16010081e-01 3.23056246e-01 1.84253760e-01] [0.00000000e+00 2.80557724e-17 0.00000000e+00] [5.00000000e-01 2.80557724e-17 5.00000000e-01] [5.00000000e-01 2.80557724e-17 0.00000000e+00] [0.00000000e+00 2.80557724e-17 5.00000000e-01] [8.46792443e-01 2.80557724e-17 0.00000000e+00] [6.53207557e-01 2.80557724e-17 5.00000000e-01] [1.53207557e-01 2.80557724e-17 1.11408705e-34] [3.46792443e-01 2.80557724e-17 5.00000000e-01] [2.50000000e-01 4.83836371e-01 2.50000000e-01] [2.50000000e-01 5.16163629e-01 7.50000000e-01] [7.50000000e-01 5.16163629e-01 7.50000000e-01] [7.50000000e-01 4.83836371e-01 2.50000000e-01] [4.03272356e-36 3.70939243e-02 6.53708624e-01] [5.00000000e-01 9.62906076e-01 1.53708624e-01] [5.00000000e-01 3.70939243e-02 8.46291376e-01] [0.00000000e+00 9.62906076e-01 3.46291376e-01]] cellpar = Cell([[8.1827519240976, -4.249668033977898e-35, 0.0], [-1.6441795322587757e-34, 3.3295202350169544, 0.0], [0.0, 0.0, 8.116423492357317]]) forces = [[ 1.55203734e-03 -2.18925693e-03 -1.48016361e-03] [-1.55203734e-03 2.18925693e-03 -1.48016361e-03] [-1.55203734e-03 -2.18925693e-03 1.48016361e-03] [ 1.55203734e-03 2.18925693e-03 1.48016361e-03] [-1.55203734e-03 2.18925693e-03 1.48016361e-03] [ 1.55203734e-03 -2.18925693e-03 1.48016361e-03] [ 1.55203734e-03 2.18925693e-03 -1.48016361e-03] [-1.55203734e-03 -2.18925693e-03 -1.48016361e-03] [ 3.10824350e-03 2.55729140e-03 2.47086880e-03] [-3.10824350e-03 -2.55729140e-03 2.47086880e-03] [-3.10824350e-03 2.55729140e-03 -2.47086880e-03] [ 3.10824350e-03 -2.55729140e-03 -2.47086880e-03] [-3.10824350e-03 -2.55729140e-03 -2.47086880e-03] [ 3.10824350e-03 2.55729140e-03 -2.47086880e-03] [ 3.10824350e-03 -2.55729140e-03 2.47086880e-03] [-3.10824350e-03 2.55729140e-03 2.47086880e-03] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.32589386e-04 -1.72728502e-39 0.00000000e+00] [-3.32589386e-04 -9.41347759e-27 0.00000000e+00] [-3.32589386e-04 1.72728502e-39 0.00000000e+00] [ 3.32589386e-04 9.41347759e-27 0.00000000e+00] [ 1.75800122e-36 -3.56001308e-02 0.00000000e+00] [ 2.11519180e-25 3.56001308e-02 2.09804630e-25] [-1.75800122e-36 3.56001308e-02 0.00000000e+00] [-2.11519180e-25 -3.56001308e-02 -2.09804630e-25] [ 1.09063616e-36 -2.20857582e-02 6.58861795e-03] [-1.09063616e-36 2.20857582e-02 6.58861795e-03] [ 1.09063616e-36 -2.20857582e-02 -6.58861795e-03] [-1.09063616e-36 2.20857582e-02 -6.58861795e-03]] stress = [-8.44847373e-04 -2.80440557e-04 3.24735325e-05 0.00000000e+00 0.00000000e+00 2.96496346e-29] energy per atom = -3.156142029408732 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.7086024 0.2804313 0.33974928] [0.6657556 0.59030142 0.20543721] [0. 0. 0. ] [0.5 0. 0. ] [0.86922564 0. 0. ] [0.25 0.43623501 0.25 ] [0. 0.14458606 0.62258857]] spacegroup = 53 cell = [[9.0713, 0, 0], [0, 3.9018, 0], [0, 0, 8.5142]] ========================================= Step Time Energy fmax BFGS: 0 15:22:49 -88.230449 18.315049 BFGS: 1 15:22:50 -95.588051 15.921410 BFGS: 2 15:22:50 -87.344955 38.284248 BFGS: 3 15:22:50 -100.015532 6.616476 BFGS: 4 15:22:50 -93.666439 38.568580 BFGS: 5 15:22:50 -93.680339 29.644109 BFGS: 6 15:22:50 -93.584031 36.753704 BFGS: 7 15:22:50 -100.371023 15.709011 BFGS: 8 15:22:50 -101.135809 12.470832 BFGS: 9 15:22:50 -98.118042 57.056223 BFGS: 10 15:22:51 -101.354877 6.783256 BFGS: 11 15:22:51 -101.422798 4.418960 BFGS: 12 15:22:51 -101.418780 8.238177 BFGS: 13 15:22:51 -101.448504 2.510090 BFGS: 14 15:22:51 -101.450680 2.466544 BFGS: 15 15:22:51 -101.457914 0.613187 BFGS: 16 15:22:51 -101.458721 0.772714 BFGS: 17 15:22:51 -101.459777 0.477309 BFGS: 18 15:22:52 -101.465857 0.729487 BFGS: 19 15:22:52 -101.470028 0.876203 BFGS: 20 15:22:52 -101.482021 0.831937 BFGS: 21 15:22:52 -101.491894 0.606229 BFGS: 22 15:22:52 -101.503042 0.661895 BFGS: 23 15:22:52 -101.515469 0.695353 BFGS: 24 15:22:52 -101.529126 0.718830 BFGS: 25 15:22:52 -101.543953 0.874599 BFGS: 26 15:22:53 -101.559843 1.149827 BFGS: 27 15:22:53 -101.576588 1.353296 BFGS: 28 15:22:53 -101.593854 1.481927 BFGS: 29 15:22:53 -101.611197 1.546206 BFGS: 30 15:22:53 -101.628225 1.561453 BFGS: 31 15:22:53 -101.644592 1.554963 BFGS: 32 15:22:54 -101.660237 1.535224 BFGS: 33 15:22:54 -101.675221 1.509035 BFGS: 34 15:22:54 -101.689659 1.477744 BFGS: 35 15:22:54 -101.703660 1.443025 BFGS: 36 15:22:55 -101.717311 1.405990 BFGS: 37 15:22:55 -101.730674 1.368004 BFGS: 38 15:22:55 -101.743800 1.329912 BFGS: 39 15:22:55 -101.756725 1.292500 BFGS: 40 15:22:55 -101.769478 1.256031 BFGS: 41 15:22:56 -101.782076 1.220912 BFGS: 42 15:22:56 -101.794566 1.181584 BFGS: 43 15:22:56 -101.806865 1.160230 BFGS: 44 15:22:57 -101.819177 1.108311 BFGS: 45 15:22:57 -101.831144 1.119872 BFGS: 46 15:22:57 -101.843515 0.999956 BFGS: 47 15:22:57 -101.854802 1.144667 BFGS: 48 15:22:57 -101.867268 0.945831 BFGS: 49 15:22:57 -101.878525 1.054766 BFGS: 50 15:22:58 -101.890338 0.994607 BFGS: 51 15:22:58 -101.901754 1.014346 BFGS: 52 15:22:58 -101.913256 0.985614 BFGS: 53 15:22:58 -101.924524 0.986852 BFGS: 54 15:22:58 -101.935773 0.966320 BFGS: 55 15:22:58 -101.946844 0.958465 BFGS: 56 15:22:58 -101.957837 0.938073 BFGS: 57 15:22:58 -101.968649 0.925550 BFGS: 58 15:22:59 -101.979345 0.902806 BFGS: 59 15:22:59 -101.989835 0.887458 BFGS: 60 15:22:59 -102.000181 0.861009 BFGS: 61 15:23:00 -102.010275 0.844466 BFGS: 62 15:23:00 -102.020208 0.811966 BFGS: 63 15:23:00 -102.029841 0.794797 BFGS: 64 15:23:01 -102.039248 0.785448 BFGS: 65 15:23:01 -102.056482 0.729041 BFGS: 66 15:23:01 -102.065600 0.589974 BFGS: 67 15:23:02 -102.073011 0.694260 BFGS: 68 15:23:02 -102.080775 0.571836 BFGS: 69 15:23:02 -102.087804 0.618409 BFGS: 70 15:23:03 -102.094645 0.541691 BFGS: 71 15:23:03 -102.100983 0.564836 BFGS: 72 15:23:03 -102.107012 0.498473 BFGS: 73 15:23:04 -102.115871 0.544161 BFGS: 74 15:23:04 -102.119847 0.093063 BFGS: 75 15:23:04 -102.122226 0.130568 BFGS: 76 15:23:04 -102.124160 0.084146 BFGS: 77 15:23:04 -102.125822 0.099571 BFGS: 78 15:23:05 -102.127628 0.110158 BFGS: 79 15:23:05 -102.130120 0.177311 BFGS: 80 15:23:05 -102.133646 0.272045 BFGS: 81 15:23:05 -102.146437 0.354681 BFGS: 82 15:23:05 -102.156426 0.704166 BFGS: 83 15:23:05 -102.166324 0.785892 BFGS: 84 15:23:05 -102.177226 0.787145 BFGS: 85 15:23:05 -102.191530 0.763378 BFGS: 86 15:23:06 -102.203129 0.693672 BFGS: 87 15:23:06 -102.212364 0.607548 BFGS: 88 15:23:06 -102.219692 0.495639 BFGS: 89 15:23:06 -102.225336 0.436027 BFGS: 90 15:23:07 -102.215912 0.437803 BFGS: 91 15:23:07 -102.217339 0.732149 BFGS: 92 15:23:07 -102.219197 0.630871 BFGS: 93 15:23:08 -102.230953 0.683313 BFGS: 94 15:23:08 -102.237845 0.788100 BFGS: 95 15:23:08 -102.238322 0.709435 BFGS: 96 15:23:09 -102.242755 0.720784 BFGS: 97 15:23:09 -102.251578 0.780483 BFGS: 98 15:23:10 -102.253913 0.770662 BFGS: 99 15:23:10 -102.260636 0.803179 BFGS: 100 15:23:10 -102.268241 0.843415 BFGS: 101 15:23:11 -102.276766 0.890133 BFGS: 102 15:23:11 -102.286245 0.933938 BFGS: 103 15:23:11 -102.296631 0.956806 BFGS: 104 15:23:11 -102.307391 0.903035 BFGS: 105 15:23:12 -102.303754 0.640456 BFGS: 106 15:23:12 -102.313106 0.591595 BFGS: 107 15:23:12 -102.313763 0.216316 BFGS: 108 15:23:13 -102.305407 0.795397 BFGS: 109 15:23:13 -102.306406 0.472983 BFGS: 110 15:23:13 -102.308035 0.369297 BFGS: 111 15:23:14 -102.321450 0.829625 BFGS: 112 15:23:14 -102.325347 1.071973 BFGS: 113 15:23:14 -102.329501 1.184904 BFGS: 114 15:23:14 -102.325134 1.202537 BFGS: 115 15:23:14 -102.329300 1.147386 BFGS: 116 15:23:15 -102.324576 1.028231 BFGS: 117 15:23:15 -102.328056 0.751892 BFGS: 118 15:23:15 -102.330904 0.475886 BFGS: 119 15:23:15 -102.333259 0.641535 BFGS: 120 15:23:15 -102.335224 0.858170 BFGS: 121 15:23:15 -102.336884 0.992607 BFGS: 122 15:23:15 -102.338372 1.052725 BFGS: 123 15:23:15 -102.339674 1.083509 BFGS: 124 15:23:16 -102.341023 1.067327 BFGS: 125 15:23:16 -102.342485 1.180668 BFGS: 126 15:23:16 -102.344356 1.252048 BFGS: 127 15:23:17 -102.346671 1.229382 BFGS: 128 15:23:17 -102.350165 1.164498 BFGS: 129 15:23:17 -102.353439 1.105457 BFGS: 130 15:23:18 -102.358198 0.654289 BFGS: 131 15:23:18 -102.360757 0.760271 BFGS: 132 15:23:18 -102.364348 0.226122 BFGS: 133 15:23:19 -102.367393 0.320459 BFGS: 134 15:23:19 -102.370886 0.142351 BFGS: 135 15:23:19 -102.373477 0.211926 BFGS: 136 15:23:20 -102.375668 0.138757 BFGS: 137 15:23:20 -102.377372 0.280256 BFGS: 138 15:23:20 -102.378432 0.198766 BFGS: 139 15:23:20 -102.379237 0.327012 BFGS: 140 15:23:20 -102.379535 0.285334 BFGS: 141 15:23:20 -102.379506 0.316539 BFGS: 142 15:23:21 -102.379421 0.288889 BFGS: 143 15:23:21 -102.379481 0.296001 BFGS: 144 15:23:21 -102.379900 0.226172 BFGS: 145 15:23:21 -102.380568 0.077969 BFGS: 146 15:23:21 -102.381217 0.036951 BFGS: 147 15:23:21 -102.381665 0.290728 BFGS: 148 15:23:21 -102.381633 0.287294 BFGS: 149 15:23:21 -102.381802 0.156610 BFGS: 150 15:23:22 -102.381788 0.184846 BFGS: 151 15:23:22 -102.381788 0.132329 BFGS: 152 15:23:22 -102.381918 0.191644 BFGS: 153 15:23:22 -102.382476 0.262376 BFGS: 154 15:23:22 -102.383558 0.421145 BFGS: 155 15:23:23 -102.384949 0.561383 BFGS: 156 15:23:23 -102.386535 0.654901 BFGS: 157 15:23:23 -102.388204 0.709198 BFGS: 158 15:23:23 -102.389866 0.731841 BFGS: 159 15:23:24 -102.391462 0.732002 BFGS: 160 15:23:24 -102.392943 0.719973 BFGS: 161 15:23:24 -102.394343 0.697320 BFGS: 162 15:23:25 -102.395364 0.567873 BFGS: 163 15:23:25 -102.396232 0.748526 BFGS: 164 15:23:25 -102.396805 0.530663 BFGS: 165 15:23:26 -102.397237 0.857327 BFGS: 166 15:23:26 -102.397516 0.221234 BFGS: 167 15:23:26 -102.405930 0.307071 BFGS: 168 15:23:27 -102.402446 0.511976 BFGS: 169 15:23:27 -102.394570 0.179776 BFGS: 170 15:23:27 -102.406147 0.126593 BFGS: 171 15:23:27 -102.397712 0.043774 BFGS: 172 15:23:28 -102.394600 0.192168 BFGS: 173 15:23:28 -102.397733 0.051619 BFGS: 174 15:23:28 -102.397726 0.036012 BFGS: 175 15:23:29 -102.410321 0.087022 BFGS: 176 15:23:29 -102.414452 0.018544 BFGS: 177 15:23:29 -102.396629 0.493290 BFGS: 178 15:23:30 -102.397037 0.071966 BFGS: 179 15:23:30 -102.394544 0.092646 BFGS: 180 15:23:31 -102.410770 0.074172 BFGS: 181 15:23:31 -102.397607 0.031872 BFGS: 182 15:23:31 -102.397650 0.022567 BFGS: 183 15:23:31 -102.410059 0.203816 BFGS: 184 15:23:31 -102.403119 0.032547 BFGS: 185 15:23:31 -102.397557 0.027181 BFGS: 186 15:23:31 -102.397615 0.018359 BFGS: 187 15:23:31 -102.409757 0.170142 BFGS: 188 15:23:31 -102.397645 0.016911 BFGS: 189 15:23:32 -102.403037 0.039209 BFGS: 190 15:23:32 -102.411481 0.039521 BFGS: 191 15:23:32 -102.397427 0.131747 BFGS: 192 15:23:33 -102.397628 0.033545 BFGS: 193 15:23:33 -102.403170 0.063463 BFGS: 194 15:23:34 -102.403233 0.047041 BFGS: 195 15:23:34 -102.404718 0.070214 BFGS: 196 15:23:35 -102.406038 0.083250 BFGS: 197 15:23:35 -102.401851 0.249092 BFGS: 198 15:23:35 -102.397187 0.079673 BFGS: 199 15:23:36 -102.394758 0.153280 BFGS: 200 15:23:36 -102.405274 0.069599 BFGS: 201 15:23:36 -102.397752 0.029503 BFGS: 202 15:23:36 -102.406081 0.037551 BFGS: 203 15:23:37 -102.394698 0.017305 BFGS: 204 15:23:37 -102.397742 0.021232 BFGS: 205 15:23:37 -102.406173 0.030682 BFGS: 206 15:23:37 -102.406109 0.034047 BFGS: 207 15:23:38 -102.397696 0.036775 BFGS: 208 15:23:38 -102.394733 0.044075 BFGS: 209 15:23:38 -102.411598 0.036102 BFGS: 210 15:23:39 -102.406178 0.031107 BFGS: 211 15:23:39 -102.397741 0.038921 BFGS: 212 15:23:39 -102.397778 0.048370 BFGS: 213 15:23:40 -102.397888 0.044296 BFGS: 214 15:23:40 -102.397871 0.031748 BFGS: 215 15:23:40 -102.397720 0.019452 BFGS: 216 15:23:41 -102.397566 0.015008 BFGS: 217 15:23:41 -102.397529 0.014522 BFGS: 218 15:23:41 -102.394407 0.025409 BFGS: 219 15:23:41 -102.402733 0.033057 BFGS: 220 15:23:41 -102.402990 0.031651 BFGS: 221 15:23:42 -102.397615 0.037484 BFGS: 222 15:23:42 -102.397591 0.016077 BFGS: 223 15:23:42 -102.401953 0.090719 BFGS: 224 15:23:42 -102.402931 0.033373 BFGS: 225 15:23:42 -102.397303 0.125179 BFGS: 226 15:23:43 -102.397549 0.025297 BFGS: 227 15:23:43 -102.401588 0.148691 BFGS: 228 15:23:43 -102.402962 0.033456 BFGS: 229 15:23:44 -102.396978 0.202066 BFGS: 230 15:23:44 -102.397472 0.029016 BFGS: 231 15:23:44 -102.409448 0.231720 BFGS: 232 15:23:44 -102.403020 0.042014 BFGS: 233 15:23:45 -102.397216 0.095209 BFGS: 234 15:23:45 -102.397497 0.025219 BFGS: 235 15:23:45 -102.409263 0.246426 BFGS: 236 15:23:45 -102.402946 0.042139 BFGS: 237 15:23:46 -102.397175 0.124011 BFGS: 238 15:23:46 -102.397494 0.023459 BFGS: 239 15:23:46 -102.409274 0.218035 BFGS: 240 15:23:47 -102.402943 0.044653 BFGS: 241 15:23:47 -102.397152 0.138817 BFGS: 242 15:23:47 -102.397487 0.022867 BFGS: 243 15:23:48 -102.409202 0.218984 BFGS: 244 15:23:48 -102.402951 0.048329 BFGS: 245 15:23:48 -102.397124 0.149414 BFGS: 246 15:23:49 -102.397480 0.022644 BFGS: 247 15:23:49 -102.409049 0.232072 BFGS: 248 15:23:49 -102.402954 0.052883 BFGS: 249 15:23:49 -102.397085 0.160917 BFGS: 250 15:23:50 -102.397471 0.022576 BFGS: 251 15:23:50 -102.409109 0.210120 BFGS: 252 15:23:50 -102.402968 0.053504 BFGS: 253 15:23:51 -102.397069 0.162861 BFGS: 254 15:23:51 -102.397464 0.022893 BFGS: 255 15:23:51 -102.409117 0.210416 BFGS: 256 15:23:51 -102.402984 0.054354 BFGS: 257 15:23:51 -102.397057 0.161535 BFGS: 258 15:23:51 -102.397459 0.023369 BFGS: 259 15:23:51 -102.409129 0.209734 BFGS: 260 15:23:52 -102.402998 0.054790 BFGS: 261 15:23:52 -102.397045 0.159515 BFGS: 262 15:23:52 -102.397454 0.023922 BFGS: 263 15:23:53 -102.409132 0.211123 BFGS: 264 15:23:53 -102.403010 0.055144 BFGS: 265 15:23:53 -102.397034 0.157238 BFGS: 266 15:23:53 -102.397449 0.024527 BFGS: 267 15:23:54 -102.409133 0.212684 BFGS: 268 15:23:54 -102.403021 0.055394 BFGS: 269 15:23:54 -102.397023 0.154834 BFGS: 270 15:23:55 -102.397445 0.025165 BFGS: 271 15:23:55 -102.409131 0.214820 BFGS: 272 15:23:55 -102.403032 0.055610 BFGS: 273 15:23:56 -102.397013 0.152422 BFGS: 274 15:23:56 -102.397441 0.025829 BFGS: 275 15:23:56 -102.409126 0.217128 BFGS: 276 15:23:57 -102.403042 0.055795 BFGS: 277 15:23:57 -102.397003 0.150048 BFGS: 278 15:23:57 -102.397437 0.026507 BFGS: 279 15:23:57 -102.409120 0.219601 BFGS: 280 15:23:57 -102.403051 0.055967 BFGS: 281 15:23:58 -102.396994 0.147739 BFGS: 282 15:23:58 -102.397434 0.027198 BFGS: 283 15:23:59 -102.409113 0.222175 BFGS: 284 15:23:59 -102.403060 0.056131 BFGS: 285 15:23:59 -102.396985 0.145517 BFGS: 286 15:23:59 -102.397430 0.027893 BFGS: 287 15:24:00 -102.409105 0.224786 BFGS: 288 15:24:00 -102.403068 0.056293 BFGS: 289 15:24:01 -102.396976 0.143380 BFGS: 290 15:24:01 -102.397427 0.028590 BFGS: 291 15:24:01 -102.409096 0.227422 BFGS: 292 15:24:01 -102.403075 0.056456 BFGS: 293 15:24:02 -102.396968 0.141337 BFGS: 294 15:24:02 -102.397424 0.029290 BFGS: 295 15:24:02 -102.409086 0.230086 BFGS: 296 15:24:03 -102.403083 0.056623 BFGS: 297 15:24:03 -102.396959 0.139389 BFGS: 298 15:24:03 -102.397421 0.029986 BFGS: 299 15:24:04 -102.409075 0.232743 BFGS: 300 15:24:04 -102.403090 0.056793 BFGS: 301 15:24:04 -102.396951 0.137527 BFGS: 302 15:24:04 -102.397418 0.030679 BFGS: 303 15:24:04 -102.409064 0.235385 BFGS: 304 15:24:04 -102.403096 0.056970 BFGS: 305 15:24:05 -102.396943 0.135757 BFGS: 306 15:24:05 -102.397415 0.031368 BFGS: 307 15:24:06 -102.409052 0.238019 BFGS: 308 15:24:06 -102.403102 0.057151 BFGS: 309 15:24:06 -102.396935 0.134068 BFGS: 310 15:24:06 -102.397412 0.032049 BFGS: 311 15:24:07 -102.409039 0.240633 BFGS: 312 15:24:07 -102.403108 0.057339 BFGS: 313 15:24:07 -102.396927 0.132463 BFGS: 314 15:24:07 -102.397409 0.032726 BFGS: 315 15:24:08 -102.409027 0.243215 BFGS: 316 15:24:08 -102.403114 0.057530 BFGS: 317 15:24:09 -102.396919 0.130929 BFGS: 318 15:24:09 -102.397407 0.033395 BFGS: 319 15:24:09 -102.409014 0.245801 BFGS: 320 15:24:09 -102.403119 0.057727 BFGS: 321 15:24:10 -102.396912 0.129475 BFGS: 322 15:24:10 -102.397404 0.034056 BFGS: 323 15:24:10 -102.409000 0.248334 BFGS: 324 15:24:11 -102.403124 0.057927 BFGS: 325 15:24:11 -102.396904 0.128084 BFGS: 326 15:24:11 -102.397402 0.034709 BFGS: 327 15:24:12 -102.408987 0.250846 BFGS: 328 15:24:12 -102.403129 0.058132 BFGS: 329 15:24:12 -102.396896 0.126761 BFGS: 330 15:24:12 -102.397399 0.035355 BFGS: 331 15:24:13 -102.408973 0.253351 BFGS: 332 15:24:13 -102.403134 0.058340 BFGS: 333 15:24:14 -102.396889 0.125500 BFGS: 334 15:24:14 -102.397397 0.035991 BFGS: 335 15:24:14 -102.408959 0.255811 BFGS: 336 15:24:15 -102.403139 0.058550 BFGS: 337 15:24:15 -102.396881 0.124297 BFGS: 338 15:24:16 -102.397394 0.036619 BFGS: 339 15:24:16 -102.408945 0.258268 BFGS: 340 15:24:16 -102.403143 0.058760 BFGS: 341 15:24:17 -102.396873 0.123150 BFGS: 342 15:24:17 -102.397392 0.037237 BFGS: 343 15:24:17 -102.408931 0.260689 BFGS: 344 15:24:17 -102.403147 0.058974 BFGS: 345 15:24:18 -102.396866 0.122054 BFGS: 346 15:24:18 -102.397390 0.037847 BFGS: 347 15:24:19 -102.408916 0.263102 BFGS: 348 15:24:19 -102.403151 0.059190 BFGS: 349 15:24:19 -102.396858 0.121010 BFGS: 350 15:24:19 -102.397387 0.038447 BFGS: 351 15:24:20 -102.408901 0.265478 BFGS: 352 15:24:20 -102.403155 0.059405 BFGS: 353 15:24:20 -102.396851 0.120013 BFGS: 354 15:24:21 -102.397385 0.039040 BFGS: 355 15:24:21 -102.408887 0.267847 BFGS: 356 15:24:21 -102.403159 0.059621 BFGS: 357 15:24:22 -102.396843 0.119064 BFGS: 358 15:24:22 -102.397383 0.039623 BFGS: 359 15:24:22 -102.408872 0.270181 BFGS: 360 15:24:23 -102.403163 0.059838 BFGS: 361 15:24:23 -102.396836 0.118152 BFGS: 362 15:24:23 -102.397381 0.040195 BFGS: 363 15:24:24 -102.408857 0.272508 BFGS: 364 15:24:24 -102.403166 0.060052 BFGS: 365 15:24:24 -102.396828 0.117287 BFGS: 366 15:24:25 -102.397378 0.040759 BFGS: 367 15:24:25 -102.408842 0.274806 BFGS: 368 15:24:25 -102.403170 0.060266 BFGS: 369 15:24:26 -102.396821 0.116454 BFGS: 370 15:24:26 -102.397376 0.041316 BFGS: 371 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9683 15:56:22 -102.406132 0.028267 BFGS: 9684 15:56:22 -102.405486 0.045453 BFGS: 9685 15:56:22 -102.397414 0.013952 BFGS: 9686 15:56:22 -102.402738 0.040348 BFGS: 9687 15:56:22 -102.397674 0.015047 BFGS: 9688 15:56:22 -102.406042 0.033862 BFGS: 9689 15:56:22 -102.406115 0.030518 BFGS: 9690 15:56:23 -102.405238 0.048724 BFGS: 9691 15:56:23 -102.405723 0.037933 BFGS: 9692 15:56:23 -102.402204 0.047034 BFGS: 9693 15:56:23 -102.406084 0.032352 BFGS: 9694 15:56:23 -102.401502 0.062589 BFGS: 9695 15:56:23 -102.405458 0.045799 BFGS: 9696 15:56:23 -102.402462 0.044194 BFGS: 9697 15:56:23 -102.397619 0.014529 BFGS: 9698 15:56:24 -102.406024 0.034393 BFGS: 9699 15:56:24 -102.406132 0.028215 BFGS: 9700 15:56:24 -102.405493 0.045349 BFGS: 9701 15:56:24 -102.397416 0.013952 BFGS: 9702 15:56:24 -102.402740 0.040314 BFGS: 9703 15:56:24 -102.397675 0.015055 BFGS: 9704 15:56:24 -102.406042 0.033859 BFGS: 9705 15:56:24 -102.406115 0.030542 BFGS: 9706 15:56:24 -102.405234 0.048759 BFGS: 9707 15:56:24 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0.028147 BFGS: 9732 15:56:28 -102.405501 0.045198 BFGS: 9733 15:56:28 -102.397420 0.013937 BFGS: 9734 15:56:29 -102.402743 0.040263 BFGS: 9735 15:56:29 -102.397676 0.015049 BFGS: 9736 15:56:29 -102.406042 0.033856 BFGS: 9737 15:56:29 -102.406114 0.030578 BFGS: 9738 15:56:29 -102.405228 0.048812 BFGS: 9739 15:56:30 -102.405720 0.038240 BFGS: 9740 15:56:30 -102.402206 0.047002 BFGS: 9741 15:56:30 -102.406085 0.032290 BFGS: 9742 15:56:31 -102.401499 0.062710 BFGS: 9743 15:56:31 -102.405457 0.045801 BFGS: 9744 15:56:31 -102.402462 0.044183 BFGS: 9745 15:56:31 -102.397618 0.014505 BFGS: 9746 15:56:31 -102.406025 0.034313 BFGS: 9747 15:56:31 -102.406132 0.028105 BFGS: 9748 15:56:32 -102.405507 0.045104 BFGS: 9749 15:56:32 -102.397422 0.013925 BFGS: 9750 15:56:32 -102.402745 0.040233 BFGS: 9751 15:56:32 -102.397677 0.015040 BFGS: 9752 15:56:32 -102.406042 0.033856 BFGS: 9753 15:56:32 -102.406114 0.030601 BFGS: 9754 15:56:32 -102.405225 0.048850 BFGS: 9755 15:56:33 -102.405718 0.038349 BFGS: 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-102.402561 0.045291 BFGS: 9781 15:56:36 -102.397426 0.013883 BFGS: 9782 15:56:36 -102.402753 0.040120 BFGS: 9783 15:56:36 -102.397678 0.015024 BFGS: 9784 15:56:36 -102.406043 0.033836 BFGS: 9785 15:56:36 -102.406114 0.030622 BFGS: 9786 15:56:36 -102.405224 0.048895 BFGS: 9787 15:56:37 -102.405718 0.038016 BFGS: 9788 15:56:37 -102.402211 0.046948 BFGS: 9789 15:56:37 -102.406086 0.032248 BFGS: 9790 15:56:37 -102.401498 0.062118 BFGS: 9791 15:56:37 -102.405457 0.045792 BFGS: 9792 15:56:37 -102.402465 0.044146 BFGS: 9793 15:56:37 -102.397618 0.014482 BFGS: 9794 15:56:37 -102.406025 0.034369 BFGS: 9795 15:56:38 -102.406132 0.028006 BFGS: 9796 15:56:38 -102.405520 0.044872 BFGS: 9797 15:56:38 -102.397427 0.013901 BFGS: 9798 15:56:38 -102.402750 0.040170 BFGS: 9799 15:56:38 -102.397678 0.015024 BFGS: 9800 15:56:39 -102.406042 0.033865 BFGS: 9801 15:56:39 -102.406113 0.030666 BFGS: 9802 15:56:39 -102.405215 0.048962 BFGS: 9803 15:56:39 -102.405715 0.038554 BFGS: 9804 15:56:39 -102.402212 0.046943 BFGS: 9805 15:56:39 -102.406087 0.032203 BFGS: 9806 15:56:39 -102.401495 0.062483 BFGS: 9807 15:56:40 -102.405455 0.045806 BFGS: 9808 15:56:40 -102.402464 0.044153 BFGS: 9809 15:56:40 -102.397617 0.014474 BFGS: 9810 15:56:40 -102.406026 0.034353 BFGS: 9811 15:56:40 -102.406132 0.027922 BFGS: 9812 15:56:40 -102.405530 0.044693 BFGS: 9813 15:56:40 -102.397431 0.013898 BFGS: 9814 15:56:40 -102.402753 0.040114 BFGS: 9815 15:56:40 -102.397680 0.015034 BFGS: 9816 15:56:40 -102.406042 0.033862 BFGS: 9817 15:56:40 -102.406112 0.030706 BFGS: 9818 15:56:40 -102.405209 0.049020 BFGS: 9819 15:56:41 -102.405713 0.038776 BFGS: 9820 15:56:41 -102.402214 0.046930 BFGS: 9821 15:56:41 -102.406088 0.032168 BFGS: 9822 15:56:41 -102.401492 0.062801 BFGS: 9823 15:56:41 -102.405454 0.045812 BFGS: 9824 15:56:41 -102.402464 0.044151 BFGS: 9825 15:56:41 -102.397617 0.014466 BFGS: 9826 15:56:41 -102.406026 0.034333 BFGS: 9827 15:56:42 -102.406133 0.027855 BFGS: 9828 15:56:42 -102.405538 0.044551 BFGS: 9829 15:56:42 -102.397434 0.013892 BFGS: 9830 15:56:42 -102.402756 0.040071 BFGS: 9831 15:56:42 -102.397681 0.015039 BFGS: 9832 15:56:42 -102.406042 0.033860 BFGS: 9833 15:56:42 -102.406112 0.030737 BFGS: 9834 15:56:43 -102.405204 0.049067 BFGS: 9835 15:56:43 -102.405711 0.038917 BFGS: 9836 15:56:43 -102.402215 0.046915 BFGS: 9837 15:56:43 -102.406089 0.032136 BFGS: 9838 15:56:43 -102.401490 0.063028 BFGS: 9839 15:56:44 -102.405454 0.045816 BFGS: 9840 15:56:44 -102.402465 0.044146 BFGS: 9841 15:56:44 -102.397616 0.014455 BFGS: 9842 15:56:44 -102.406026 0.034300 BFGS: 9843 15:56:44 -102.406133 0.027793 BFGS: 9844 15:56:44 -102.405546 0.044413 BFGS: 9845 15:56:44 -102.397437 0.013883 BFGS: 9846 15:56:45 -102.402758 0.040029 BFGS: 9847 15:56:45 -102.397682 0.015037 BFGS: 9848 15:56:45 -102.406042 0.033859 BFGS: 9849 15:56:45 -102.406111 0.030767 BFGS: 9850 15:56:45 -102.405200 0.049115 BFGS: 9851 15:56:45 -102.405709 0.039038 BFGS: 9852 15:56:45 -102.402217 0.046895 BFGS: 9853 15:56:46 -102.406089 0.032103 BFGS: 9854 15:56:46 -102.401489 0.063085 BFGS: 9855 15:56:46 -102.405453 0.045819 BFGS: 9856 15:56:46 -102.402465 0.044138 BFGS: 9857 15:56:46 -102.397616 0.014442 BFGS: 9858 15:56:47 -102.403070 0.033860 BFGS: 9859 15:56:47 -102.406133 0.027721 BFGS: 9860 15:56:47 -102.405552 0.044257 BFGS: 9861 15:56:47 -102.397439 0.013771 BFGS: 9862 15:56:47 -102.405718 0.040388 BFGS: 9863 15:56:47 -102.397683 0.015031 BFGS: 9864 15:56:47 -102.406041 0.033866 BFGS: 9865 15:56:47 -102.406111 0.030804 BFGS: 9866 15:56:47 -102.402237 0.049655 BFGS: 9867 15:56:48 -102.405707 0.039163 BFGS: 9868 15:56:48 -102.402219 0.046964 BFGS: 9869 15:56:48 -102.406090 0.032074 BFGS: 9870 15:56:48 -102.401487 0.063082 BFGS: 9871 15:56:48 -102.405453 0.045831 BFGS: 9872 15:56:48 -102.402466 0.044147 BFGS: 9873 15:56:48 -102.397615 0.014418 BFGS: 9874 15:56:49 -102.406026 0.034310 BFGS: 9875 15:56:49 -102.406133 0.027646 BFGS: 9876 15:56:49 -102.405563 0.044083 BFGS: 9877 15:56:49 -102.397444 0.013850 BFGS: 9878 15:56:49 -102.402764 0.039940 BFGS: 9879 15:56:49 -102.397684 0.015029 BFGS: 9880 15:56:49 -102.406041 0.033862 BFGS: 9881 15:56:50 -102.406110 0.030842 BFGS: 9882 15:56:50 -102.405188 0.049250 BFGS: 9883 15:56:50 -102.405705 0.039323 BFGS: 9884 15:56:50 -102.402221 0.046855 BFGS: 9885 15:56:50 -102.406091 0.032025 BFGS: 9886 15:56:50 -102.401485 0.063408 BFGS: 9887 15:56:51 -102.405452 0.045831 BFGS: 9888 15:56:51 -102.402466 0.044121 BFGS: 9889 15:56:51 -102.397615 0.014407 BFGS: 9890 15:56:52 -102.406027 0.034283 BFGS: 9891 15:56:52 -102.406133 0.027554 BFGS: 9892 15:56:52 -102.405573 0.043874 BFGS: 9893 15:56:52 -102.397448 0.013844 BFGS: 9894 15:56:52 -102.402768 0.039880 BFGS: 9895 15:56:53 -102.397685 0.015031 BFGS: 9896 15:56:53 -102.406041 0.033862 BFGS: 9897 15:56:53 -102.406110 0.030884 BFGS: 9898 15:56:53 -102.405182 0.049316 BFGS: 9899 15:56:53 -102.405703 0.039484 BFGS: 9900 15:56:53 -102.402223 0.046828 BFGS: 9901 15:56:53 -102.406092 0.031980 BFGS: 9902 15:56:53 -102.401483 0.063587 BFGS: 9903 15:56:53 -102.405451 0.045837 BFGS: 9904 15:56:53 -102.402467 0.044111 BFGS: 9905 15:56:54 -102.397614 0.014395 BFGS: 9906 15:56:54 -102.406027 0.034252 BFGS: 9907 15:56:54 -102.406133 0.027451 BFGS: 9908 15:56:54 -102.405585 0.043632 BFGS: 9909 15:56:55 -102.397452 0.013832 BFGS: 9910 15:56:55 -102.402771 0.039816 BFGS: 9911 15:56:55 -102.406136 0.024479 BFGS: 9912 15:56:56 -102.405460 0.045713 BFGS: 9913 15:56:56 -102.397429 0.013896 BFGS: 9914 15:56:56 -102.402668 0.041328 BFGS: 9915 15:56:56 -102.406131 0.028499 BFGS: 9916 15:56:56 -102.401889 0.053149 BFGS: 9917 15:56:56 -102.405593 0.043398 BFGS: 9918 15:56:57 -102.402332 0.045667 BFGS: 9919 15:56:57 -102.406132 0.028300 BFGS: 9920 15:56:57 -102.401686 0.055037 BFGS: 9921 15:56:57 -102.405533 0.044525 BFGS: 9922 15:56:58 -102.402391 0.045008 BFGS: 9923 15:56:58 -102.397662 0.014797 BFGS: 9924 15:56:58 -102.405992 0.035235 BFGS: 9925 15:56:58 -102.406108 0.031034 BFGS: 9926 15:56:59 -102.404995 0.051294 BFGS: 9927 15:56:59 -102.405634 0.042423 BFGS: 9928 15:56:59 -102.402294 0.046088 BFGS: 9929 15:56:59 -102.406118 0.030275 BFGS: 9930 15:57:00 -102.401420 0.065881 BFGS: 9931 15:57:00 -102.405434 0.046045 BFGS: 9932 15:57:00 -102.402482 0.043913 BFGS: 9933 15:57:01 -102.397604 0.014365 BFGS: 9934 15:57:01 -102.403078 0.033623 BFGS: 9935 15:57:01 -102.397684 0.015014 BFGS: 9936 15:57:01 -102.406109 0.030954 BFGS: 9937 15:57:01 -102.406129 0.028833 BFGS: 9938 15:57:01 -102.397354 0.014272 BFGS: 9939 15:57:01 -102.397506 0.013854 BFGS: 9940 15:57:02 -102.401977 0.049360 BFGS: 9941 15:57:02 -102.406015 0.034640 BFGS: 9942 15:57:02 -102.401644 0.056183 BFGS: 9943 15:57:02 -102.405529 0.044575 BFGS: 9944 15:57:02 -102.402400 0.044884 BFGS: 9945 15:57:02 -102.397659 0.014810 BFGS: 9946 15:57:02 -102.405995 0.035165 BFGS: 9947 15:57:03 -102.406110 0.030912 BFGS: 9948 15:57:03 -102.405021 0.051037 BFGS: 9949 15:57:03 -102.405643 0.042164 BFGS: 9950 15:57:03 -102.402289 0.046144 BFGS: 9951 15:57:03 -102.406115 0.030548 BFGS: 9952 15:57:04 -102.401431 0.065247 BFGS: 9953 15:57:04 -102.405436 0.046024 BFGS: 9954 15:57:04 -102.402483 0.043897 BFGS: 9955 15:57:04 -102.397605 0.014369 BFGS: 9956 15:57:04 -102.403078 0.033627 BFGS: 9957 15:57:04 -102.397684 0.015038 BFGS: 9958 15:57:04 -102.406108 0.030971 BFGS: 9959 15:57:04 -102.406128 0.028881 BFGS: 9960 15:57:04 -102.397348 0.014284 BFGS: 9961 15:57:04 -102.397503 0.013834 BFGS: 9962 15:57:05 -102.401984 0.049293 BFGS: 9963 15:57:05 -102.406017 0.034584 BFGS: 9964 15:57:05 -102.401643 0.056259 BFGS: 9965 15:57:05 -102.405528 0.044607 BFGS: 9966 15:57:05 -102.402403 0.044845 BFGS: 9967 15:57:05 -102.397658 0.014810 BFGS: 9968 15:57:05 -102.405996 0.035142 BFGS: 9969 15:57:05 -102.406110 0.030868 BFGS: 9970 15:57:05 -102.402074 0.051401 BFGS: 9971 15:57:05 -102.405647 0.042081 BFGS: 9972 15:57:06 -102.402285 0.046278 BFGS: 9973 15:57:06 -102.406113 0.030678 BFGS: 9974 15:57:06 -102.401435 0.065414 BFGS: 9975 15:57:06 -102.405437 0.046028 BFGS: 9976 15:57:06 -102.402482 0.043936 BFGS: 9977 15:57:06 -102.397606 0.014380 BFGS: 9978 15:57:07 -102.403077 0.033643 BFGS: 9979 15:57:07 -102.397684 0.015056 BFGS: 9980 15:57:07 -102.406108 0.030991 BFGS: 9981 15:57:07 -102.406128 0.028929 BFGS: 9982 15:57:07 -102.397343 0.014392 BFGS: 9983 15:57:07 -102.397500 0.013839 BFGS: 9984 15:57:07 -102.401987 0.049271 BFGS: 9985 15:57:07 -102.406019 0.034535 BFGS: 9986 15:57:07 -102.401639 0.056750 BFGS: 9987 15:57:08 -102.405526 0.044643 BFGS: 9988 15:57:08 -102.402405 0.044836 BFGS: 9989 15:57:08 -102.397657 0.014818 BFGS: 9990 15:57:08 -102.405996 0.035117 BFGS: 9991 15:57:08 -102.406111 0.030832 BFGS: 9992 15:57:08 -102.405038 0.050857 BFGS: 9993 15:57:08 -102.405649 0.042001 BFGS: 9994 15:57:08 -102.402284 0.046195 BFGS: 9995 15:57:08 -102.406112 0.030732 BFGS: 9996 15:57:09 -102.401438 0.065270 BFGS: 9997 15:57:09 -102.405438 0.046017 BFGS: 9998 15:57:09 -102.402483 0.043904 BFGS: 9999 15:57:09 -102.397606 0.014378 BFGS: 10000 15:57:09 -102.403077 0.033642 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.039429972488318914 eV/Angstrom Maximum stress component: 0.000986297699322902 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[6.84864437e-01 3.55042863e-01 3.16488325e-01] [8.15135563e-01 6.44957137e-01 8.16488325e-01] [8.15135563e-01 3.55042863e-01 1.83511675e-01] [6.84864437e-01 6.44957137e-01 6.83511675e-01] [3.15135563e-01 6.44957137e-01 6.83511675e-01] [1.84864437e-01 3.55042863e-01 1.83511675e-01] [1.84864437e-01 6.44957137e-01 8.16488325e-01] [3.15135563e-01 3.55042863e-01 3.16488325e-01] [6.83963489e-01 6.76891159e-01 1.84272961e-01] [8.16036511e-01 3.23108841e-01 6.84272961e-01] [8.16036511e-01 6.76891159e-01 3.15727039e-01] [6.83963489e-01 3.23108841e-01 8.15727039e-01] [3.16036511e-01 3.23108841e-01 8.15727039e-01] [1.83963489e-01 6.76891159e-01 3.15727039e-01] [1.83963489e-01 3.23108841e-01 6.84272961e-01] [3.16036511e-01 6.76891159e-01 1.84272961e-01] [1.00000000e+00 0.00000000e+00 1.04317308e-16] [5.00000000e-01 4.01424936e-52 5.00000000e-01] [5.00000000e-01 4.01424936e-52 1.04317308e-16] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [8.46769235e-01 0.00000000e+00 1.04317308e-16] [6.53230765e-01 3.67989798e-35 5.00000000e-01] [1.53230765e-01 9.05253924e-34 1.04317308e-16] [3.46769235e-01 2.57213871e-34 5.00000000e-01] [2.50000000e-01 5.16091561e-01 2.50000000e-01] [2.50000000e-01 4.83908439e-01 7.50000000e-01] [7.50000000e-01 4.83908439e-01 7.50000000e-01] [7.50000000e-01 5.16091561e-01 2.50000000e-01] [1.00000000e+00 9.62764300e-01 6.53695337e-01] [5.00000000e-01 3.72356997e-02 1.53695337e-01] [5.00000000e-01 9.62764300e-01 8.46304663e-01] [1.00000000e+00 3.72356997e-02 3.46304663e-01]] cellpar = Cell([[8.181508728896365, 5.967195748592676e-37, 0.0], [-1.8096559244478353e-34, 3.329096516423126, 0.0], [0.0, 0.0, 8.11682796857818]]) forces = [[ 4.58643678e-05 -1.08992487e-03 6.24662760e-05] [-4.58643678e-05 1.08992487e-03 6.24662760e-05] [-4.58643678e-05 -1.08992487e-03 -6.24662760e-05] [ 4.58643678e-05 1.08992487e-03 -6.24662760e-05] [-4.58643678e-05 1.08992487e-03 -6.24662760e-05] [ 4.58643678e-05 -1.08992487e-03 -6.24662760e-05] [ 4.58643678e-05 1.08992487e-03 6.24662760e-05] [-4.58643678e-05 -1.08992487e-03 6.24662760e-05] [-5.30647363e-03 3.41268889e-03 -3.31732232e-03] [ 5.30647363e-03 -3.41268889e-03 -3.31732232e-03] [ 5.30647363e-03 3.41268889e-03 3.31732232e-03] [-5.30647363e-03 -3.41268889e-03 3.31732232e-03] [ 5.30647363e-03 -3.41268889e-03 3.31732232e-03] [-5.30647363e-03 3.41268889e-03 3.31732232e-03] [-5.30647363e-03 -3.41268889e-03 -3.31732232e-03] [ 5.30647363e-03 3.41268889e-03 -3.31732232e-03] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.54554292e-04 -2.58594709e-41 4.19630171e-25] [ 3.54554292e-04 5.37844550e-27 -2.09815085e-25] [ 3.54554292e-04 2.58594709e-41 0.00000000e+00] [-3.54554292e-04 -5.37844550e-27 -2.09815085e-25] [-1.05743522e-25 3.94299725e-02 2.62268857e-26] [-1.05743522e-25 -3.94299725e-02 0.00000000e+00] [ 1.05743522e-25 -3.94299725e-02 -2.62268857e-26] [ 1.05743522e-25 3.94299725e-02 0.00000000e+00] [-1.73095643e-36 3.18431859e-02 -4.70419195e-03] [ 1.73095643e-36 -3.18431859e-02 -4.70419195e-03] [-1.73095643e-36 3.18431859e-02 4.70419195e-03] [ 1.73095643e-36 -3.18431859e-02 4.70419195e-03]] stress = [-9.86297699e-04 -3.86670874e-04 1.51765893e-04 0.00000000e+00 0.00000000e+00 -2.96579143e-29] energy per atom = -3.1560470214116596 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0