element(s): ['C', 'N'] AFLOW prototype label: A5B4_hR18_161_2ab_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1450262', '1.2832553', '9.498492e-06', '0.87349379', '0.77456675', '0.066555552', '0.87798688', '0.18182198', '0.11899671', '0.78066418', '0.32230466'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'N', 'N'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.87349379] [0.69110075 0.19363282 0.3754548 ] [0. 0. 0.77456675] [0.71167486 0.08501719 0.40732185]] spacegroup = 161 cell = [[9.145, 0, 0], [-4.5725, 7.9198023176087, 0], [0, 0, 11.7354]] ========================================= Step Time Energy fmax BFGS: 0 16:59:10 -327.586870 24.462887 BFGS: 1 16:59:10 -349.939609 18.112592 BFGS: 2 16:59:11 -358.087003 7.463162 BFGS: 3 16:59:12 -344.639989 23.837639 BFGS: 4 16:59:13 -357.568323 11.992311 BFGS: 5 16:59:13 -354.686542 28.148635 BFGS: 6 16:59:14 -358.381622 1.938783 BFGS: 7 16:59:14 -358.407770 0.100998 BFGS: 8 16:59:15 -358.410939 0.200885 BFGS: 9 16:59:16 -358.418734 0.357409 BFGS: 10 16:59:17 -358.421334 0.148186 BFGS: 11 16:59:17 -358.423993 0.109299 BFGS: 12 16:59:17 -358.429419 0.515078 BFGS: 13 16:59:18 -358.436346 0.573121 BFGS: 14 16:59:18 -358.458271 0.594643 BFGS: 15 16:59:19 -358.475555 0.453647 BFGS: 16 16:59:19 -358.488733 0.331175 BFGS: 17 16:59:20 -358.498461 0.152335 BFGS: 18 16:59:20 -358.504290 0.098746 BFGS: 19 16:59:21 -358.507036 0.152228 BFGS: 20 16:59:22 -358.513948 0.261348 BFGS: 21 16:59:22 -358.525601 0.342825 BFGS: 22 16:59:23 -358.538681 0.355742 BFGS: 23 16:59:23 -358.552802 0.322937 BFGS: 24 16:59:24 -358.566857 0.268797 BFGS: 25 16:59:24 -358.579944 0.229314 BFGS: 26 16:59:25 -358.591433 0.195916 BFGS: 27 16:59:26 -358.600932 0.158635 BFGS: 28 16:59:26 -358.608288 0.119067 BFGS: 29 16:59:27 -358.613478 0.120966 BFGS: 30 16:59:27 -358.616564 0.121427 BFGS: 31 16:59:28 -358.617947 0.125557 BFGS: 32 16:59:28 -358.618721 0.088930 BFGS: 33 16:59:29 -358.619165 0.046250 BFGS: 34 16:59:29 -358.619244 0.042523 BFGS: 35 16:59:30 -358.619308 0.056226 BFGS: 36 16:59:30 -358.619378 0.037541 BFGS: 37 16:59:30 -358.619569 0.040298 BFGS: 38 16:59:31 -358.620135 0.078321 BFGS: 39 16:59:31 -358.621156 0.113206 BFGS: 40 16:59:32 -358.622361 0.132998 BFGS: 41 16:59:33 -358.623716 0.145136 BFGS: 42 16:59:33 -358.625171 0.152832 BFGS: 43 16:59:34 -358.626689 0.157680 BFGS: 44 16:59:34 -358.625539 0.190168 BFGS: 45 16:59:35 -358.629465 0.233684 BFGS: 46 16:59:35 -358.633804 0.232623 BFGS: 47 16:59:36 -358.635431 0.136144 BFGS: 48 16:59:36 -358.636737 0.074271 BFGS: 49 16:59:37 -358.637718 0.049282 BFGS: 50 16:59:37 -358.637740 0.054526 BFGS: 51 16:59:38 -358.637964 0.057937 BFGS: 52 16:59:39 -358.637703 0.034011 BFGS: 53 16:59:40 -358.637904 0.030743 BFGS: 54 16:59:40 -358.637799 0.056715 BFGS: 55 16:59:41 -358.638063 0.030017 BFGS: 56 16:59:42 -358.638066 0.060712 BFGS: 57 16:59:43 -358.638139 0.061409 BFGS: 58 16:59:44 -358.637642 0.127249 BFGS: 59 16:59:44 -358.638206 0.039447 BFGS: 60 16:59:45 -358.638448 0.032726 BFGS: 61 16:59:46 -358.638681 0.028988 BFGS: 62 16:59:47 -358.639319 0.048110 BFGS: 63 16:59:48 -358.640081 0.073717 BFGS: 64 16:59:48 -358.641210 0.093603 BFGS: 65 16:59:49 -358.642363 0.109355 BFGS: 66 16:59:50 -358.643420 0.123219 BFGS: 67 16:59:50 -358.644588 0.137980 BFGS: 68 16:59:51 -358.645830 0.151349 BFGS: 69 16:59:51 -358.647164 0.163314 BFGS: 70 16:59:52 -358.648525 0.172978 BFGS: 71 16:59:52 -358.649955 0.180470 BFGS: 72 16:59:53 -358.651419 0.185685 BFGS: 73 16:59:53 -358.652943 0.189226 BFGS: 74 16:59:54 -358.654409 0.190522 BFGS: 75 16:59:54 -358.655910 0.189841 BFGS: 76 16:59:55 -358.657404 0.187282 BFGS: 77 16:59:55 -358.658867 0.183168 BFGS: 78 16:59:55 -358.660313 0.178070 BFGS: 79 16:59:56 -358.661704 0.171690 BFGS: 80 16:59:56 -358.663044 0.164225 BFGS: 81 16:59:57 -358.664338 0.156620 BFGS: 82 16:59:57 -358.665576 0.148463 BFGS: 83 16:59:58 -358.666756 0.139923 BFGS: 84 16:59:58 -358.667875 0.131043 BFGS: 85 16:59:59 -358.668930 0.122064 BFGS: 86 16:59:59 -358.669920 0.112769 BFGS: 87 17:00:00 -358.670848 0.103916 BFGS: 88 17:00:00 -358.671704 0.094120 BFGS: 89 17:00:01 -358.672491 0.084869 BFGS: 90 17:00:01 -358.673206 0.075364 BFGS: 91 17:00:01 -358.673855 0.066398 BFGS: 92 17:00:02 -358.674430 0.063440 BFGS: 93 17:00:02 -358.674934 0.062503 BFGS: 94 17:00:03 -358.675363 0.061404 BFGS: 95 17:00:03 -358.675719 0.060518 BFGS: 96 17:00:03 -358.675995 0.059260 BFGS: 97 17:00:04 -358.676194 0.058525 BFGS: 98 17:00:04 -358.676312 0.056869 BFGS: 99 17:00:04 -358.676348 0.057414 BFGS: 100 17:00:05 -358.676375 0.055603 BFGS: 101 17:00:05 -358.676443 0.054962 BFGS: 102 17:00:06 -358.676848 0.053532 BFGS: 103 17:00:06 -358.677420 0.074678 BFGS: 104 17:00:07 -358.677932 0.095114 BFGS: 105 17:00:07 -358.678496 0.113668 BFGS: 106 17:00:08 -358.679151 0.130268 BFGS: 107 17:00:08 -358.678791 0.145962 BFGS: 108 17:00:09 -358.679643 0.122096 BFGS: 109 17:00:09 -358.680122 0.110019 BFGS: 110 17:00:10 -358.669997 0.193799 BFGS: 111 17:00:10 -358.679043 0.135552 BFGS: 112 17:00:11 -358.669147 0.333764 BFGS: 113 17:00:11 -358.673051 0.245565 BFGS: 114 17:00:12 -358.675238 0.160913 BFGS: 115 17:00:12 -358.676881 0.091347 BFGS: 116 17:00:12 -358.678187 0.019317 BFGS: 117 17:00:13 -358.678990 0.069837 BFGS: 118 17:00:13 -358.679288 0.076762 BFGS: 119 17:00:13 -358.679339 0.074813 BFGS: 120 17:00:13 -358.680034 0.051365 BFGS: 121 17:00:13 -358.679513 0.059331 BFGS: 122 17:00:13 -358.679994 0.040585 BFGS: 123 17:00:13 -358.679764 0.055162 BFGS: 124 17:00:14 -358.680631 0.054798 BFGS: 125 17:00:14 -358.678257 0.061953 BFGS: 126 17:00:15 -358.680123 0.037656 BFGS: 127 17:00:15 -358.680815 0.055522 BFGS: 128 17:00:16 -358.680934 0.024984 BFGS: 129 17:00:16 -358.679917 0.162282 BFGS: 130 17:00:17 -358.681060 0.015968 BFGS: 131 17:00:17 -358.681058 0.056145 BFGS: 132 17:00:18 -358.681086 0.015961 BFGS: 133 17:00:18 -358.681103 0.016106 BFGS: 134 17:00:18 -358.676739 0.226955 BFGS: 135 17:00:19 -358.680950 0.055996 BFGS: 136 17:00:19 -358.680766 0.024296 BFGS: 137 17:00:19 -358.680909 0.019194 BFGS: 138 17:00:20 -358.678670 0.067347 BFGS: 139 17:00:20 -358.681130 0.016210 BFGS: 140 17:00:20 -358.680744 0.055552 BFGS: 141 17:00:21 -358.681081 0.056185 BFGS: 142 17:00:21 -358.678468 0.066158 BFGS: 143 17:00:21 -358.679879 0.037164 BFGS: 144 17:00:22 -358.678336 0.078911 BFGS: 145 17:00:22 -358.680616 0.018959 BFGS: 146 17:00:23 -358.680945 0.016196 BFGS: 147 17:00:23 -358.677309 0.078973 BFGS: 148 17:00:24 -358.680940 0.055417 BFGS: 149 17:00:24 -358.679643 0.035311 BFGS: 150 17:00:25 -358.680240 0.025198 BFGS: 151 17:00:25 -358.679544 0.058048 BFGS: 152 17:00:26 -358.680671 0.016425 BFGS: 153 17:00:26 -358.680917 0.016649 BFGS: 154 17:00:27 -358.678399 0.060562 BFGS: 155 17:00:27 -358.681156 0.017268 BFGS: 156 17:00:28 -358.680609 0.054855 BFGS: 157 17:00:28 -358.681040 0.055357 BFGS: 158 17:00:28 -358.679981 0.027416 BFGS: 159 17:00:29 -358.680386 0.021286 BFGS: 160 17:00:29 -358.680001 0.054243 BFGS: 161 17:00:30 -358.680723 0.016183 BFGS: 162 17:00:30 -358.680935 0.016674 BFGS: 163 17:00:31 -358.678881 0.055117 BFGS: 164 17:00:31 -358.681164 0.017045 BFGS: 165 17:00:31 -358.680718 0.055252 BFGS: 166 17:00:32 -358.681113 0.055621 BFGS: 167 17:00:32 -358.680140 0.023245 BFGS: 168 17:00:32 -358.680471 0.019213 BFGS: 169 17:00:33 -358.680263 0.054613 BFGS: 170 17:00:33 -358.680763 0.016301 BFGS: 171 17:00:33 -358.680956 0.016612 BFGS: 172 17:00:33 -358.679188 0.054146 BFGS: 173 17:00:34 -358.681176 0.016845 BFGS: 174 17:00:34 -358.680800 0.055561 BFGS: 175 17:00:34 -358.681167 0.055838 BFGS: 176 17:00:35 -358.680243 0.020877 BFGS: 177 17:00:35 -358.680536 0.017997 BFGS: 178 17:00:35 -358.680422 0.055143 BFGS: 179 17:00:35 -358.680802 0.016337 BFGS: 180 17:00:35 -358.680981 0.016540 BFGS: 181 17:00:35 -358.678250 0.211428 BFGS: 182 17:00:35 -358.681084 0.016760 BFGS: 183 17:00:35 -358.681173 0.016872 BFGS: 184 17:00:35 -358.678255 0.054083 BFGS: 185 17:00:35 -358.680624 0.055655 BFGS: 186 17:00:35 -358.680432 0.017823 BFGS: 187 17:00:35 -358.680684 0.016384 BFGS: 188 17:00:35 -358.679924 0.055276 BFGS: 189 17:00:35 -358.680916 0.016485 BFGS: 190 17:00:35 -358.681082 0.016571 BFGS: 191 17:00:35 -358.678845 0.054892 BFGS: 192 17:00:35 -358.680998 0.056025 BFGS: 193 17:00:35 -358.680388 0.017711 BFGS: 194 17:00:36 -358.680628 0.016428 BFGS: 195 17:00:36 -358.680328 0.055704 BFGS: 196 17:00:37 -358.680853 0.016465 BFGS: 197 17:00:37 -358.681013 0.016503 BFGS: 198 17:00:38 -358.679269 0.055354 BFGS: 199 17:00:38 -358.681211 0.016492 BFGS: 200 17:00:39 -358.680807 0.056082 BFGS: 201 17:00:39 -358.681164 0.056201 BFGS: 202 17:00:40 -358.680380 0.017149 BFGS: 203 17:00:40 -358.680614 0.016432 BFGS: 204 17:00:41 -358.680500 0.055925 BFGS: 205 17:00:41 -358.680835 0.016435 BFGS: 206 17:00:42 -358.680994 0.016445 BFGS: 207 17:00:42 -358.679466 0.055625 BFGS: 208 17:00:42 -358.681191 0.016408 BFGS: 209 17:00:42 -358.680936 0.056221 BFGS: 210 17:00:42 -358.681227 0.016385 BFGS: 211 17:00:42 -358.681201 0.056320 BFGS: 212 17:00:42 -358.681236 0.016352 BFGS: 213 17:00:42 -358.681242 0.016325 BFGS: 214 17:00:42 -358.674955 0.203494 BFGS: 215 17:00:42 -358.681180 0.056413 BFGS: 216 17:00:43 -358.681185 0.016376 BFGS: 217 17:00:43 -358.681209 0.016368 BFGS: 218 17:00:43 -358.676994 0.201571 BFGS: 219 17:00:43 -358.681239 0.056415 BFGS: 220 17:00:43 -358.681103 0.016507 BFGS: 221 17:00:43 -358.681142 0.016501 BFGS: 222 17:00:43 -358.679007 0.200117 BFGS: 223 17:00:43 -358.681194 0.016381 BFGS: 224 17:00:43 -358.681240 0.016242 BFGS: 225 17:00:43 -358.679039 0.198591 BFGS: 226 17:00:43 -358.681035 0.056608 BFGS: 227 17:00:43 -358.680930 0.016941 BFGS: 228 17:00:43 -358.681026 0.016759 BFGS: 229 17:00:43 -358.680111 0.057059 BFGS: 230 17:00:44 -358.681166 0.016334 BFGS: 231 17:00:44 -358.681172 0.056649 BFGS: 232 17:00:44 -358.681191 0.016248 BFGS: 233 17:00:45 -358.681210 0.016183 BFGS: 234 17:00:45 -358.679579 0.057788 BFGS: 235 17:00:46 -358.680940 0.056885 BFGS: 236 17:00:46 -358.680760 0.017794 BFGS: 237 17:00:46 -358.680915 0.017122 BFGS: 238 17:00:47 -358.680505 0.057299 BFGS: 239 17:00:47 -358.681060 0.016587 BFGS: 240 17:00:48 -358.681165 0.016229 BFGS: 241 17:00:48 -358.679731 0.057767 BFGS: 242 17:00:48 -358.681087 0.056869 BFGS: 243 17:00:49 -358.680713 0.017851 BFGS: 244 17:00:49 -358.680870 0.017184 BFGS: 245 17:00:49 -358.680650 0.057267 BFGS: 246 17:00:50 -358.681018 0.016649 BFGS: 247 17:00:50 -358.681124 0.016292 BFGS: 248 17:00:50 -358.679878 0.057738 BFGS: 249 17:00:51 -358.681225 0.056847 BFGS: 250 17:00:51 -358.680672 0.017902 BFGS: 251 17:00:51 -358.680830 0.017238 BFGS: 252 17:00:52 -358.680787 0.057240 BFGS: 253 17:00:52 -358.680979 0.016704 BFGS: 254 17:00:52 -358.681086 0.016347 BFGS: 255 17:00:53 -358.680007 0.197655 BFGS: 256 17:00:53 -358.681154 0.016159 BFGS: 257 17:00:53 -358.681212 0.015982 BFGS: 258 17:00:54 -358.679479 0.057858 BFGS: 259 17:00:54 -358.680931 0.057061 BFGS: 260 17:00:55 -358.680749 0.017500 BFGS: 261 17:00:55 -358.680903 0.016907 BFGS: 262 17:00:55 -358.680469 0.057399 BFGS: 263 17:00:56 -358.681050 0.016422 BFGS: 264 17:00:56 -358.681157 0.016090 BFGS: 265 17:00:56 -358.679657 0.057810 BFGS: 266 17:00:56 -358.681111 0.056982 BFGS: 267 17:00:57 -358.680688 0.017634 BFGS: 268 17:00:57 -358.680846 0.017034 BFGS: 269 17:00:57 -358.680646 0.057316 BFGS: 270 17:00:58 -358.680996 0.016547 BFGS: 271 17:00:58 -358.681105 0.016215 BFGS: 272 17:00:59 -358.679834 0.057719 BFGS: 273 17:00:59 -358.681245 0.015795 BFGS: 274 17:00:59 -358.680943 0.057110 BFGS: 275 17:01:00 -358.681201 0.056941 BFGS: 276 17:01:00 -358.680656 0.017672 BFGS: 277 17:01:00 -358.680816 0.017081 BFGS: 278 17:01:01 -358.680724 0.057284 BFGS: 279 17:01:01 -358.680969 0.016593 BFGS: 280 17:01:01 -358.681081 0.016261 BFGS: 281 17:01:01 -358.679911 0.057679 BFGS: 282 17:01:01 -358.681223 0.015844 BFGS: 283 17:01:01 -358.681022 0.057083 BFGS: 284 17:01:01 -358.681248 0.015786 BFGS: 285 17:01:01 -358.681221 0.056946 BFGS: 286 17:01:01 -358.681253 0.015782 BFGS: 287 17:01:01 -358.681257 0.015778 BFGS: 288 17:01:02 -358.676139 0.205403 BFGS: 289 17:01:02 -358.681096 0.056888 BFGS: 290 17:01:02 -358.681087 0.015852 BFGS: 291 17:01:02 -358.681144 0.015907 BFGS: 292 17:01:02 -358.677905 0.203891 BFGS: 293 17:01:02 -358.681205 0.015905 BFGS: 294 17:01:02 -358.681249 0.056823 BFGS: 295 17:01:02 -358.681218 0.015879 BFGS: 296 17:01:02 -358.681228 0.015868 BFGS: 297 17:01:02 -358.676197 0.206783 BFGS: 298 17:01:02 -358.681134 0.056798 BFGS: 299 17:01:02 -358.680990 0.015897 BFGS: 300 17:01:02 -358.681069 0.015949 BFGS: 301 17:01:02 -358.678282 0.204732 BFGS: 302 17:01:02 -358.681144 0.015963 BFGS: 303 17:01:02 -358.681210 0.015951 BFGS: 304 17:01:02 -358.677263 0.206441 BFGS: 305 17:01:02 -358.681138 0.056732 BFGS: 306 17:01:03 -358.680870 0.016299 BFGS: 307 17:01:03 -358.680977 0.016005 BFGS: 308 17:01:03 -358.679606 0.203873 BFGS: 309 17:01:03 -358.681067 0.016019 BFGS: 310 17:01:03 -358.681146 0.016012 BFGS: 311 17:01:03 -358.678503 0.205871 BFGS: 312 17:01:03 -358.681242 0.015995 BFGS: 313 17:01:03 -358.681006 0.056648 BFGS: 314 17:01:03 -358.681216 0.056709 BFGS: 315 17:01:03 -358.680447 0.018161 BFGS: 316 17:01:03 -358.680660 0.017138 BFGS: 317 17:01:03 -358.680550 0.056429 BFGS: 318 17:01:03 -358.680865 0.016129 BFGS: 319 17:01:03 -358.681014 0.016104 BFGS: 320 17:01:03 -358.679397 0.056124 BFGS: 321 17:01:03 -358.681207 0.016054 BFGS: 322 17:01:03 -358.680935 0.056582 BFGS: 323 17:01:04 -358.681240 0.016047 BFGS: 324 17:01:04 -358.681208 0.056641 BFGS: 325 17:01:04 -358.681247 0.016044 BFGS: 326 17:01:04 -358.681251 0.016042 BFGS: 327 17:01:04 -358.677192 0.207468 BFGS: 328 17:01:04 -358.680991 0.056603 BFGS: 329 17:01:04 -358.680893 0.016155 BFGS: 330 17:01:04 -358.681003 0.016165 BFGS: 331 17:01:04 -358.679592 0.204510 BFGS: 332 17:01:04 -358.681094 0.016144 BFGS: 333 17:01:04 -358.681171 0.016113 BFGS: 334 17:01:04 -358.678526 0.205887 BFGS: 335 17:01:04 -358.681203 0.056608 BFGS: 336 17:01:04 -358.680697 0.016745 BFGS: 337 17:01:04 -358.680840 0.016268 BFGS: 338 17:01:05 -358.680104 0.056307 BFGS: 339 17:01:05 -358.681028 0.016192 BFGS: 340 17:01:05 -358.681166 0.016133 BFGS: 341 17:01:05 -358.678731 0.205478 BFGS: 342 17:01:06 -358.681201 0.056587 BFGS: 343 17:01:06 -358.680621 0.016872 BFGS: 344 17:01:06 -358.680784 0.016320 BFGS: 345 17:01:06 -358.680230 0.056317 BFGS: 346 17:01:07 -358.680976 0.016242 BFGS: 347 17:01:07 -358.681117 0.016184 BFGS: 348 17:01:07 -358.679113 0.056167 BFGS: 349 17:01:08 -358.681091 0.056562 BFGS: 350 17:01:08 -358.680491 0.016828 BFGS: 351 17:01:08 -358.680699 0.016418 BFGS: 352 17:01:09 -358.680432 0.056423 BFGS: 353 17:01:09 -358.680899 0.016310 BFGS: 354 17:01:09 -358.681046 0.016240 BFGS: 355 17:01:10 -358.679328 0.056199 BFGS: 356 17:01:10 -358.681232 0.016143 BFGS: 357 17:01:10 -358.680855 0.056507 BFGS: 358 17:01:11 -358.681209 0.056554 BFGS: 359 17:01:11 -358.680444 0.016641 BFGS: 360 17:01:12 -358.680655 0.016474 BFGS: 361 17:01:12 -358.680531 0.056415 BFGS: 362 17:01:12 -358.680860 0.016361 BFGS: 363 17:01:12 -358.681010 0.016288 BFGS: 364 17:01:13 -358.679433 0.056199 BFGS: 365 17:01:13 -358.681199 0.016186 BFGS: 366 17:01:14 -358.680965 0.056498 BFGS: 367 17:01:14 -358.681232 0.016167 BFGS: 368 17:01:14 -358.681237 0.056537 BFGS: 369 17:01:15 -358.681238 0.016160 BFGS: 370 17:01:15 -358.681243 0.016153 BFGS: 371 17:01:16 -358.678563 0.204888 BFGS: 372 17:01:16 -358.681040 0.056583 BFGS: 373 17:01:16 -358.680886 0.016627 BFGS: 374 17:01:16 -358.680993 0.016484 BFGS: 375 17:01:17 -358.680029 0.056686 BFGS: 376 17:01:17 -358.681148 0.016258 BFGS: 377 17:01:17 -358.681224 0.056591 BFGS: 378 17:01:18 -358.681176 0.016218 BFGS: 379 17:01:18 -358.681197 0.016186 BFGS: 380 17:01:18 -358.678763 0.203257 BFGS: 381 17:01:19 -358.681175 0.056601 BFGS: 382 17:01:19 -358.680802 0.016756 BFGS: 383 17:01:20 -358.680920 0.016580 BFGS: 384 17:01:20 -358.680153 0.056722 BFGS: 385 17:01:20 -358.681084 0.016334 BFGS: 386 17:01:21 -358.681206 0.016155 BFGS: 387 17:01:21 -358.678796 0.202879 BFGS: 388 17:01:21 -358.681130 0.056625 BFGS: 389 17:01:21 -358.680764 0.016793 BFGS: 390 17:01:22 -358.680895 0.016599 BFGS: 391 17:01:22 -358.680189 0.056722 BFGS: 392 17:01:23 -358.681062 0.016353 BFGS: 393 17:01:23 -358.681185 0.016174 BFGS: 394 17:01:23 -358.679065 0.202507 BFGS: 395 17:01:24 -358.681184 0.056630 BFGS: 396 17:01:24 -358.680694 0.016898 BFGS: 397 17:01:24 -358.680839 0.016670 BFGS: 398 17:01:25 -358.680335 0.056721 BFGS: 399 17:01:25 -358.681008 0.016419 BFGS: 400 17:01:25 -358.681134 0.016238 BFGS: 401 17:01:25 -358.679347 0.056865 BFGS: 402 17:01:26 -358.681111 0.056662 BFGS: 403 17:01:26 -358.680580 0.017112 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BFGS: 754 17:02:59 -358.676999 0.200580 BFGS: 755 17:03:00 -358.680904 0.056706 BFGS: 756 17:03:00 -358.680647 0.016654 BFGS: 757 17:03:00 -358.680829 0.016528 BFGS: 758 17:03:00 -358.679841 0.056593 BFGS: 759 17:03:01 -358.681039 0.016313 BFGS: 760 17:03:01 -358.681194 0.016135 BFGS: 761 17:03:01 -358.677808 0.200324 BFGS: 762 17:03:02 -358.681139 0.056660 BFGS: 763 17:03:02 -358.680594 0.016840 BFGS: 764 17:03:02 -358.680771 0.016653 BFGS: 765 17:03:02 -358.680176 0.056643 BFGS: 766 17:03:03 -358.680972 0.016418 BFGS: 767 17:03:03 -358.681121 0.016235 BFGS: 768 17:03:04 -358.678569 0.200586 BFGS: 769 17:03:04 -358.681225 0.016094 BFGS: 770 17:03:04 -358.681092 0.056671 BFGS: 771 17:03:05 -358.681246 0.016057 BFGS: 772 17:03:05 -358.681262 0.016031 BFGS: 773 17:03:05 -358.678473 0.203481 BFGS: 774 17:03:06 -358.680976 0.056718 BFGS: 775 17:03:06 -358.680756 0.016812 BFGS: 776 17:03:06 -358.680903 0.016564 BFGS: 777 17:03:06 -358.680286 0.056827 BFGS: 778 17:03:07 -358.681062 0.016310 BFGS: 779 17:03:07 -358.681180 0.016128 BFGS: 780 17:03:07 -358.679033 0.203283 BFGS: 781 17:03:08 -358.681246 0.056697 BFGS: 782 17:03:08 -358.680650 0.016972 BFGS: 783 17:03:08 -358.680804 0.016696 BFGS: 784 17:03:09 -358.680575 0.056803 BFGS: 785 17:03:09 -358.680967 0.016438 BFGS: 786 17:03:09 -358.681088 0.016255 BFGS: 787 17:03:10 -358.679607 0.056918 BFGS: 788 17:03:10 -358.681247 0.016014 BFGS: 789 17:03:10 -358.680925 0.056761 BFGS: 790 17:03:10 -358.681231 0.056708 BFGS: 791 17:03:11 -358.680572 0.017093 BFGS: 792 17:03:11 -358.680748 0.016772 BFGS: 793 17:03:11 -358.680681 0.056802 BFGS: 794 17:03:11 -358.680918 0.016503 BFGS: 795 17:03:12 -358.681044 0.016315 BFGS: 796 17:03:12 -358.679695 0.056894 BFGS: 797 17:03:12 -358.681208 0.016073 BFGS: 798 17:03:13 -358.681045 0.056737 BFGS: 799 17:03:13 -358.681236 0.016037 BFGS: 800 17:03:13 -358.681258 0.016008 BFGS: 801 17:03:14 -358.678189 0.202903 BFGS: 802 17:03:14 -358.680962 0.056729 BFGS: 803 17:03:14 -358.680684 0.016810 BFGS: 804 17:03:15 -358.680850 0.016583 BFGS: 805 17:03:15 -358.680257 0.056756 BFGS: 806 17:03:15 -358.681024 0.016345 BFGS: 807 17:03:16 -358.681153 0.016167 BFGS: 808 17:03:16 -358.678917 0.202292 BFGS: 809 17:03:16 -358.681251 0.016028 BFGS: 810 17:03:17 -358.681026 0.056717 BFGS: 811 17:03:17 -358.681242 0.056689 BFGS: 812 17:03:17 -358.680537 0.017077 BFGS: 813 17:03:17 -358.680721 0.016782 BFGS: 814 17:03:17 -358.680651 0.056748 BFGS: 815 17:03:18 -358.680900 0.016523 BFGS: 816 17:03:18 -358.681032 0.016338 BFGS: 817 17:03:18 -358.679639 0.056844 BFGS: 818 17:03:19 -358.681202 0.016095 BFGS: 819 17:03:19 -358.681048 0.056717 BFGS: 820 17:03:19 -358.681232 0.016056 BFGS: 821 17:03:20 -358.681254 0.016024 BFGS: 822 17:03:20 -358.678326 0.202884 BFGS: 823 17:03:20 -358.680972 0.056721 BFGS: 824 17:03:20 -358.680658 0.016874 BFGS: 825 17:03:21 -358.680830 0.016624 BFGS: 826 17:03:21 -358.680343 0.056758 BFGS: 827 17:03:21 -358.681003 0.016381 BFGS: 828 17:03:22 -358.681131 0.016202 BFGS: 829 17:03:22 -358.679159 0.202305 BFGS: 830 17:03:22 -358.681230 0.016058 BFGS: 831 17:03:22 -358.681097 0.056709 BFGS: 832 17:03:22 -358.681250 0.016031 BFGS: 833 17:03:23 -358.681264 0.056686 BFGS: 834 17:03:23 -358.681253 0.016025 BFGS: 835 17:03:23 -358.681256 0.016021 BFGS: 836 17:03:23 -358.678324 0.203089 BFGS: 837 17:03:23 -358.680984 0.056728 BFGS: 838 17:03:23 -358.680712 0.016839 BFGS: 839 17:03:23 -358.680869 0.016592 BFGS: 840 17:03:23 -358.680283 0.056804 BFGS: 841 17:03:23 -358.681037 0.016340 BFGS: 842 17:03:24 -358.681161 0.016156 BFGS: 843 17:03:24 -358.678969 0.202650 BFGS: 844 17:03:24 -358.681256 0.016018 BFGS: 845 17:03:24 -358.681023 0.056727 BFGS: 846 17:03:24 -358.681231 0.056695 BFGS: 847 17:03:24 -358.680559 0.017091 BFGS: 848 17:03:24 -358.680738 0.016784 BFGS: 849 17:03:24 -358.680666 0.056774 BFGS: 850 17:03:24 -358.680912 0.016518 BFGS: 851 17:03:25 -358.681040 0.016330 BFGS: 852 17:03:25 -358.679672 0.056878 BFGS: 853 17:03:25 -358.681206 0.016084 BFGS: 854 17:03:25 -358.681045 0.056729 BFGS: 855 17:03:25 -358.681235 0.016046 BFGS: 856 17:03:25 -358.681257 0.016014 BFGS: 857 17:03:25 -358.678260 0.202852 BFGS: 858 17:03:25 -358.680966 0.056728 BFGS: 859 17:03:25 -358.680674 0.016855 BFGS: 860 17:03:25 -358.680843 0.016610 BFGS: 861 17:03:25 -358.680302 0.056769 BFGS: 862 17:03:26 -358.681015 0.016365 BFGS: 863 17:03:26 -358.681143 0.016184 BFGS: 864 17:03:26 -358.679034 0.202271 BFGS: 865 17:03:26 -358.681242 0.016041 BFGS: 866 17:03:26 -358.681061 0.056717 BFGS: 867 17:03:26 -358.681261 0.016013 BFGS: 868 17:03:26 -358.681227 0.056693 BFGS: 869 17:03:26 -358.681265 0.016007 BFGS: 870 17:03:26 -358.681257 0.056690 BFGS: 871 17:03:26 -358.681263 0.056689 BFGS: 872 17:03:26 -358.680523 0.017103 BFGS: 873 17:03:26 -358.680708 0.016805 BFGS: 874 17:03:26 -358.680659 0.056756 BFGS: 875 17:03:27 -358.680889 0.016540 BFGS: 876 17:03:27 -358.681023 0.016350 BFGS: 877 17:03:27 -358.679637 0.056847 BFGS: 878 17:03:27 -358.681195 0.016105 BFGS: 879 17:03:27 -358.681068 0.056714 BFGS: 880 17:03:27 -358.681225 0.016066 BFGS: 881 17:03:27 -358.681248 0.016034 BFGS: 882 17:03:27 -358.678458 0.202772 BFGS: 883 17:03:27 -358.680987 0.056721 BFGS: 884 17:03:27 -358.680626 0.016938 BFGS: 885 17:03:27 -358.680805 0.016665 BFGS: 886 17:03:27 -358.680417 0.056758 BFGS: 887 17:03:27 -358.680978 0.016418 BFGS: 888 17:03:28 -358.681107 0.016237 BFGS: 889 17:03:28 -358.679371 0.202148 BFGS: 890 17:03:28 -358.681209 0.016086 BFGS: 891 17:03:28 -358.681162 0.056704 BFGS: 892 17:03:28 -358.681229 0.016060 BFGS: 893 17:03:28 -358.681244 0.016038 BFGS: 894 17:03:28 -358.678556 0.202664 BFGS: 895 17:03:28 -358.680994 0.056724 BFGS: 896 17:03:28 -358.680626 0.016957 BFGS: 897 17:03:28 -358.680804 0.016673 BFGS: 898 17:03:28 -358.680424 0.056774 BFGS: 899 17:03:28 -358.680976 0.016420 BFGS: 900 17:03:28 -358.681105 0.016238 BFGS: 901 17:03:29 -358.679420 0.056885 BFGS: 902 17:03:29 -358.681250 0.056695 BFGS: 903 17:03:29 -358.680540 0.017114 BFGS: 904 17:03:29 -358.680722 0.016798 BFGS: 905 17:03:29 -358.680669 0.056772 BFGS: 906 17:03:29 -358.680898 0.016532 BFGS: 907 17:03:29 -358.681029 0.016344 BFGS: 908 17:03:29 -358.679658 0.056858 BFGS: 909 17:03:29 -358.681197 0.016100 BFGS: 910 17:03:29 -358.681070 0.056719 BFGS: 911 17:03:29 -358.681226 0.016062 BFGS: 912 17:03:29 -358.681249 0.016030 BFGS: 913 17:03:29 -358.678502 0.202748 BFGS: 914 17:03:29 -358.680977 0.056724 BFGS: 915 17:03:30 -358.680628 0.016938 BFGS: 916 17:03:30 -358.680806 0.016663 BFGS: 917 17:03:30 -358.680401 0.056763 BFGS: 918 17:03:30 -358.680980 0.016415 BFGS: 919 17:03:30 -358.681109 0.016234 BFGS: 920 17:03:30 -358.679389 0.202110 BFGS: 921 17:03:30 -358.681213 0.016081 BFGS: 922 17:03:30 -358.681145 0.056706 BFGS: 923 17:03:30 -358.681233 0.016054 BFGS: 924 17:03:30 -358.681249 0.016032 BFGS: 925 17:03:30 -358.678566 0.202596 BFGS: 926 17:03:30 -358.680972 0.056726 BFGS: 927 17:03:30 -358.680629 0.016952 BFGS: 928 17:03:30 -358.680807 0.016667 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BFGS: 954 17:03:35 -358.680727 0.016791 BFGS: 955 17:03:35 -358.680636 0.056772 BFGS: 956 17:03:36 -358.680904 0.016525 BFGS: 957 17:03:36 -358.681036 0.016336 BFGS: 958 17:03:36 -358.679620 0.056859 BFGS: 959 17:03:37 -358.681204 0.016092 BFGS: 960 17:03:37 -358.681046 0.056721 BFGS: 961 17:03:37 -358.681233 0.016053 BFGS: 962 17:03:37 -358.681256 0.016022 BFGS: 963 17:03:38 -358.678522 0.202721 BFGS: 964 17:03:38 -358.680948 0.056728 BFGS: 965 17:03:38 -358.680636 0.016934 BFGS: 966 17:03:39 -358.680814 0.016656 BFGS: 967 17:03:39 -358.680373 0.056769 BFGS: 968 17:03:39 -358.680987 0.016407 BFGS: 969 17:03:39 -358.681116 0.016225 BFGS: 970 17:03:39 -358.679363 0.056885 BFGS: 971 17:03:39 -358.681213 0.056699 BFGS: 972 17:03:39 -358.680548 0.017103 BFGS: 973 17:03:39 -358.680730 0.016788 BFGS: 974 17:03:39 -358.680628 0.056775 BFGS: 975 17:03:39 -358.680907 0.016522 BFGS: 976 17:03:39 -358.681038 0.016333 BFGS: 977 17:03:40 -358.679612 0.056862 BFGS: 978 17:03:40 -358.681207 0.016089 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0.016926 BFGS: 1004 17:03:46 -358.680819 0.016650 BFGS: 1005 17:03:46 -358.680357 0.056772 BFGS: 1006 17:03:46 -358.680992 0.016401 BFGS: 1007 17:03:46 -358.681121 0.016218 BFGS: 1008 17:03:47 -358.679346 0.056890 BFGS: 1009 17:03:47 -358.681199 0.056701 BFGS: 1010 17:03:47 -358.680553 0.017098 BFGS: 1011 17:03:48 -358.680735 0.016783 BFGS: 1012 17:03:48 -358.680614 0.056778 BFGS: 1013 17:03:48 -358.680912 0.016517 BFGS: 1014 17:03:48 -358.681043 0.016327 BFGS: 1015 17:03:49 -358.679598 0.056867 BFGS: 1016 17:03:49 -358.681211 0.016083 BFGS: 1017 17:03:49 -358.681027 0.056725 BFGS: 1018 17:03:49 -358.681240 0.016043 BFGS: 1019 17:03:50 -358.681262 0.016012 BFGS: 1020 17:03:50 -358.678483 0.202731 BFGS: 1021 17:03:50 -358.680926 0.056733 BFGS: 1022 17:03:50 -358.680643 0.016924 BFGS: 1023 17:03:51 -358.680821 0.016647 BFGS: 1024 17:03:51 -358.680350 0.056774 BFGS: 1025 17:03:51 -358.680994 0.016398 BFGS: 1026 17:03:52 -358.681123 0.016215 BFGS: 1027 17:03:52 -358.679338 0.202126 BFGS: 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0.056738 BFGS: 9910 17:14:46 -358.680651 0.016937 BFGS: 9911 17:14:47 -358.680826 0.016656 BFGS: 9912 17:14:47 -358.680372 0.056797 BFGS: 9913 17:14:47 -358.680996 0.016400 BFGS: 9914 17:14:47 -358.681123 0.016215 BFGS: 9915 17:14:47 -358.679370 0.202260 BFGS: 9916 17:14:47 -358.681228 0.016055 BFGS: 9917 17:14:47 -358.681100 0.056723 BFGS: 9918 17:14:47 -358.681249 0.016029 BFGS: 9919 17:14:47 -358.681264 0.016007 BFGS: 9920 17:14:47 -358.678501 0.202653 BFGS: 9921 17:14:47 -358.680921 0.056741 BFGS: 9922 17:14:47 -358.680647 0.016936 BFGS: 9923 17:14:48 -358.680825 0.016654 BFGS: 9924 17:14:48 -358.680345 0.056800 BFGS: 9925 17:14:48 -358.680997 0.016397 BFGS: 9926 17:14:48 -358.681125 0.016210 BFGS: 9927 17:14:48 -358.679310 0.202110 BFGS: 9928 17:14:48 -358.681232 0.016050 BFGS: 9929 17:14:48 -358.681084 0.056724 BFGS: 9930 17:14:48 -358.681252 0.016024 BFGS: 9931 17:14:48 -358.681263 0.056693 BFGS: 9932 17:14:48 -358.681256 0.016020 BFGS: 9933 17:14:48 -358.681259 0.016016 BFGS: 9934 17:14:48 -358.678517 0.202618 BFGS: 9935 17:14:48 -358.680939 0.056736 BFGS: 9936 17:14:48 -358.680640 0.016937 BFGS: 9937 17:14:48 -358.680818 0.016660 BFGS: 9938 17:14:48 -358.680360 0.056788 BFGS: 9939 17:14:48 -358.680991 0.016405 BFGS: 9940 17:14:49 -358.681120 0.016219 BFGS: 9941 17:14:49 -358.679328 0.202067 BFGS: 9942 17:14:49 -358.681226 0.016059 BFGS: 9943 17:14:49 -358.681101 0.056720 BFGS: 9944 17:14:49 -358.681247 0.016033 BFGS: 9945 17:14:49 -358.681263 0.016010 BFGS: 9946 17:14:49 -358.678491 0.202573 BFGS: 9947 17:14:49 -358.680924 0.056738 BFGS: 9948 17:14:49 -358.680644 0.016940 BFGS: 9949 17:14:49 -358.680822 0.016658 BFGS: 9950 17:14:49 -358.680345 0.056798 BFGS: 9951 17:14:49 -358.680995 0.016400 BFGS: 9952 17:14:49 -358.681124 0.016213 BFGS: 9953 17:14:49 -358.679306 0.202051 BFGS: 9954 17:14:49 -358.681230 0.016053 BFGS: 9955 17:14:49 -358.681087 0.056722 BFGS: 9956 17:14:49 -358.681251 0.016027 BFGS: 9957 17:14:49 -358.681267 0.016004 BFGS: 9958 17:14:49 -358.678473 0.202611 BFGS: 9959 17:14:49 -358.680911 0.056740 BFGS: 9960 17:14:49 -358.680648 0.016931 BFGS: 9961 17:14:49 -358.680826 0.016651 BFGS: 9962 17:14:49 -358.680333 0.056797 BFGS: 9963 17:14:49 -358.680999 0.016394 BFGS: 9964 17:14:49 -358.681128 0.016207 BFGS: 9965 17:14:49 -358.679288 0.202080 BFGS: 9966 17:14:49 -358.681234 0.016047 BFGS: 9967 17:14:49 -358.681075 0.056724 BFGS: 9968 17:14:49 -358.681255 0.016021 BFGS: 9969 17:14:49 -358.681255 0.056693 BFGS: 9970 17:14:49 -358.681259 0.016017 BFGS: 9971 17:14:49 -358.681261 0.016013 BFGS: 9972 17:14:49 -358.678568 0.202825 BFGS: 9973 17:14:50 -358.680936 0.056738 BFGS: 9974 17:14:50 -358.680651 0.016937 BFGS: 9975 17:14:50 -358.680826 0.016656 BFGS: 9976 17:14:50 -358.680371 0.056797 BFGS: 9977 17:14:50 -358.680996 0.016400 BFGS: 9978 17:14:50 -358.681123 0.016215 BFGS: 9979 17:14:50 -358.679369 0.202259 BFGS: 9980 17:14:50 -358.681228 0.016055 BFGS: 9981 17:14:50 -358.681099 0.056723 BFGS: 9982 17:14:50 -358.681249 0.016029 BFGS: 9983 17:14:50 -358.681264 0.016007 BFGS: 9984 17:14:50 -358.678501 0.202653 BFGS: 9985 17:14:51 -358.680921 0.056741 BFGS: 9986 17:14:51 -358.680647 0.016936 BFGS: 9987 17:14:51 -358.680825 0.016654 BFGS: 9988 17:14:51 -358.680345 0.056800 BFGS: 9989 17:14:51 -358.680997 0.016397 BFGS: 9990 17:14:51 -358.681125 0.016210 BFGS: 9991 17:14:51 -358.679309 0.202110 BFGS: 9992 17:14:51 -358.681232 0.016050 BFGS: 9993 17:14:51 -358.681083 0.056724 BFGS: 9994 17:14:51 -358.681252 0.016024 BFGS: 9995 17:14:51 -358.681263 0.056693 BFGS: 9996 17:14:51 -358.681256 0.016020 BFGS: 9997 17:14:52 -358.681259 0.016016 BFGS: 9998 17:14:52 -358.678517 0.202623 BFGS: 9999 17:14:52 -358.680938 0.056736 BFGS: 10000 17:14:52 -358.680640 0.016938 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.014695654203827605 eV/Angstrom Maximum stress component: 0.0011246508145603656 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 2.12111048e-05] [0.00000000e+00 1.00000000e+00 5.00021211e-01] [6.66666667e-01 3.33333333e-01 3.33354544e-01] [6.66666667e-01 3.33333333e-01 8.33354544e-01] [3.33333333e-01 6.66666667e-01 6.66687878e-01] [3.33333333e-01 6.66666667e-01 1.66687878e-01] [0.00000000e+00 1.00000000e+00 8.76536229e-01] [3.04967347e-17 7.02605031e-17 3.76536229e-01] [6.66666667e-01 3.33333333e-01 2.09869562e-01] [6.66666667e-01 3.33333333e-01 7.09869562e-01] [3.33333333e-01 6.66666667e-01 5.43202895e-01] [3.33333333e-01 6.66666667e-01 4.32028955e-02] [6.70161760e-01 1.72209765e-01 3.74088547e-01] [8.27790235e-01 4.97951995e-01 3.74088547e-01] [5.02048005e-01 3.29838240e-01 3.74088547e-01] [8.27790235e-01 3.29838240e-01 8.74088547e-01] [5.02048005e-01 1.72209765e-01 8.74088547e-01] [6.70161760e-01 4.97951995e-01 8.74088547e-01] [3.36828426e-01 5.05543098e-01 7.07421881e-01] [4.94456902e-01 8.31285328e-01 7.07421881e-01] [1.68714672e-01 6.63171574e-01 7.07421881e-01] [4.94456902e-01 6.63171574e-01 2.07421881e-01] [1.68714672e-01 5.05543098e-01 2.07421881e-01] [3.36828426e-01 8.31285328e-01 2.07421881e-01] [3.49509294e-03 8.38876432e-01 4.07552141e-02] [1.61123568e-01 1.64618661e-01 4.07552141e-02] [8.35381339e-01 9.96504907e-01 4.07552141e-02] [1.61123568e-01 9.96504907e-01 5.40755214e-01] [8.35381339e-01 8.38876432e-01 5.40755214e-01] [3.49509294e-03 1.64618661e-01 5.40755214e-01] [0.00000000e+00 1.00000000e+00 7.88589624e-01] [3.60438972e-17 8.13548283e-17 2.88589624e-01] [6.66666667e-01 3.33333333e-01 1.21922957e-01] [6.66666667e-01 3.33333333e-01 6.21922957e-01] [3.33333333e-01 6.66666667e-01 4.55256291e-01] [3.33333333e-01 6.66666667e-01 9.55256291e-01] [6.72633475e-01 5.77244336e-02 4.02992605e-01] [9.42275566e-01 6.14909042e-01 4.02992605e-01] [3.85090958e-01 3.27366525e-01 4.02992605e-01] [9.42275566e-01 3.27366525e-01 9.02992605e-01] [3.85090958e-01 5.77244336e-02 9.02992605e-01] [6.72633475e-01 6.14909042e-01 9.02992605e-01] [3.39300142e-01 3.91057767e-01 7.36325938e-01] [6.08942233e-01 9.48242375e-01 7.36325938e-01] [5.17576249e-02 6.60699858e-01 7.36325938e-01] [6.08942233e-01 6.60699858e-01 2.36325938e-01] [5.17576249e-02 3.91057767e-01 2.36325938e-01] [3.39300142e-01 9.48242375e-01 2.36325938e-01] [5.96680870e-03 7.24391100e-01 6.96592713e-02] [2.75608900e-01 2.81575708e-01 6.96592713e-02] [7.18424292e-01 9.94033191e-01 6.96592713e-02] [2.75608900e-01 9.94033191e-01 5.69659271e-01] [7.18424292e-01 7.24391100e-01 5.69659271e-01] [5.96680870e-03 2.81575708e-01 5.69659271e-01]] cellpar = Cell([[8.945374750198088, 1.5415260637721303e-17, 4.2181270381122346e-17], [-4.472687375099044, 7.746921780043424, 9.684754458052674e-17], [5.299211505185635e-17, 1.0413802013205594e-15, 12.462999868321962]]) forces = [[-1.74396061e-22 -3.39484926e-21 -4.06287789e-05] [-1.73162821e-22 -3.39484926e-21 -4.06287789e-05] [-1.73162821e-22 -3.39484926e-21 -4.06287789e-05] [-1.72957281e-22 -3.39449326e-21 -4.06287789e-05] [-1.74396061e-22 -3.39484926e-21 -4.06287789e-05] [-1.73201360e-22 -3.39484926e-21 -4.06287789e-05] [ 9.38532083e-22 1.84436633e-20 2.20729541e-04] [ 9.39354243e-22 1.84436633e-20 2.20729541e-04] [ 9.37504383e-22 1.84436633e-20 2.20729541e-04] [ 9.38018230e-22 1.84445534e-20 2.20729541e-04] [ 9.38532083e-22 1.84436633e-20 2.20729541e-04] [ 9.40638869e-22 1.84436633e-20 2.20729541e-04] [-3.18224285e-05 8.06811542e-05 -1.78151233e-06] [-5.39607148e-05 -6.78996086e-05 -1.78151233e-06] [ 8.57831434e-05 -1.27815456e-05 -1.78151233e-06] [-8.57831434e-05 -1.27815456e-05 -1.78151233e-06] [ 3.18224285e-05 8.06811542e-05 -1.78151233e-06] [ 5.39607148e-05 -6.78996086e-05 -1.78151233e-06] [-3.18224285e-05 8.06811542e-05 -1.78151233e-06] [-5.39607148e-05 -6.78996086e-05 -1.78151233e-06] [ 8.57831434e-05 -1.27815456e-05 -1.78151233e-06] [-8.57831434e-05 -1.27815456e-05 -1.78151233e-06] [ 3.18224285e-05 8.06811542e-05 -1.78151233e-06] [ 5.39607148e-05 -6.78996086e-05 -1.78151233e-06] [-3.18224285e-05 8.06811542e-05 -1.78151233e-06] [-5.39607148e-05 -6.78996086e-05 -1.78151233e-06] [ 8.57831434e-05 -1.27815456e-05 -1.78151233e-06] [-8.57831434e-05 -1.27815456e-05 -1.78151233e-06] [ 3.18224285e-05 8.06811542e-05 -1.78151233e-06] [ 5.39607148e-05 -6.78996086e-05 -1.78151233e-06] [-8.25411019e-21 -1.62271154e-19 -1.94202402e-03] [-8.25698775e-21 -1.62271154e-19 -1.94202402e-03] [-8.25698775e-21 -1.62271154e-19 -1.94202402e-03] [-8.25554897e-21 -1.62271510e-19 -1.94202402e-03] [-8.25411019e-21 -1.62271154e-19 -1.94202402e-03] [-8.25667944e-21 -1.62271154e-19 -1.94202402e-03] [ 5.31669342e-03 -1.38994854e-02 5.89092937e-04] [ 9.37896079e-03 1.15541343e-02 5.89092937e-04] [-1.46956542e-02 2.34535116e-03 5.89092937e-04] [ 1.46956542e-02 2.34535116e-03 5.89092937e-04] [-5.31669342e-03 -1.38994854e-02 5.89092937e-04] [-9.37896079e-03 1.15541343e-02 5.89092937e-04] [ 5.31669342e-03 -1.38994854e-02 5.89092937e-04] [ 9.37896079e-03 1.15541343e-02 5.89092937e-04] [-1.46956542e-02 2.34535116e-03 5.89092937e-04] [ 1.46956542e-02 2.34535116e-03 5.89092937e-04] [-5.31669342e-03 -1.38994854e-02 5.89092937e-04] [-9.37896079e-03 1.15541343e-02 5.89092937e-04] [ 5.31669342e-03 -1.38994854e-02 5.89092937e-04] [ 9.37896079e-03 1.15541343e-02 5.89092937e-04] [-1.46956542e-02 2.34535116e-03 5.89092937e-04] [ 1.46956542e-02 2.34535116e-03 5.89092937e-04] [-5.31669342e-03 -1.38994854e-02 5.89092937e-04] [-9.37896079e-03 1.15541343e-02 5.89092937e-04]] stress = [-8.07385480e-04 -8.07385480e-04 -1.12465081e-03 -1.98052259e-19 -8.91721924e-20 -1.09023803e-19] energy per atom = -6.538595337410579 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0