element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 15:20:50 -120.700577 1.310310 BFGS: 1 15:20:51 -120.853420 0.911671 BFGS: 2 15:20:51 -121.015768 0.642726 BFGS: 3 15:20:52 -121.040347 0.651558 BFGS: 4 15:20:52 -121.131125 0.634140 BFGS: 5 15:20:52 -121.194005 0.573195 BFGS: 6 15:20:53 -121.241270 0.494986 BFGS: 7 15:20:53 -121.278735 0.431235 BFGS: 8 15:20:53 -121.310873 0.398626 BFGS: 9 15:20:54 -121.338273 0.310959 BFGS: 10 15:20:54 -121.359318 0.243745 BFGS: 11 15:20:55 -121.372708 0.274442 BFGS: 12 15:20:55 -121.383558 0.282722 BFGS: 13 15:20:55 -121.395203 0.268716 BFGS: 14 15:20:56 -121.401189 0.260312 BFGS: 15 15:20:56 -121.408070 0.261933 BFGS: 16 15:20:56 -121.414663 0.274865 BFGS: 17 15:20:57 -121.421718 0.290731 BFGS: 18 15:20:57 -121.431361 0.299233 BFGS: 19 15:20:57 -121.442756 0.310021 BFGS: 20 15:20:58 -121.455679 0.334422 BFGS: 21 15:20:58 -121.468470 0.333967 BFGS: 22 15:20:59 -121.480742 0.315018 BFGS: 23 15:20:59 -121.492073 0.281746 BFGS: 24 15:20:59 -121.502075 0.237570 BFGS: 25 15:21:00 -121.510643 0.183601 BFGS: 26 15:21:00 -121.517612 0.161417 BFGS: 27 15:21:00 -121.523107 0.154896 BFGS: 28 15:21:01 -121.527570 0.159847 BFGS: 29 15:21:01 -121.531820 0.145648 BFGS: 30 15:21:02 -121.536631 0.154600 BFGS: 31 15:21:02 -121.542784 0.177129 BFGS: 32 15:21:02 -121.548272 0.180163 BFGS: 33 15:21:03 -121.552220 0.173064 BFGS: 34 15:21:03 -121.558770 0.216595 BFGS: 35 15:21:04 -121.564972 0.257472 BFGS: 36 15:21:04 -121.571387 0.296897 BFGS: 37 15:21:04 -121.577726 0.337950 BFGS: 38 15:21:05 -121.584117 0.378708 BFGS: 39 15:21:05 -121.590585 0.418844 BFGS: 40 15:21:05 -121.597073 0.458528 BFGS: 41 15:21:06 -121.603544 0.507286 BFGS: 42 15:21:06 -121.610208 0.612719 BFGS: 43 15:21:06 -121.616612 0.728967 BFGS: 44 15:21:07 -121.622845 0.843375 BFGS: 45 15:21:07 -121.629240 0.946828 BFGS: 46 15:21:07 -121.635903 1.038491 BFGS: 47 15:21:08 -121.643172 1.128513 BFGS: 48 15:21:08 -121.654491 1.228774 BFGS: 49 15:21:08 -121.672927 1.313884 BFGS: 50 15:21:08 -121.700321 1.378947 BFGS: 51 15:21:09 -121.741494 1.414568 BFGS: 52 15:21:09 -121.800260 1.441706 BFGS: 53 15:21:09 -121.887657 1.451769 BFGS: 54 15:21:10 -121.999963 1.535024 BFGS: 55 15:21:10 -122.146155 1.728317 BFGS: 56 15:21:10 -122.305831 1.929918 BFGS: 57 15:21:11 -122.462476 2.116303 BFGS: 58 15:21:11 -122.570127 2.260668 BFGS: 59 15:21:11 -122.674701 2.399897 BFGS: 60 15:21:11 -122.768388 2.512763 BFGS: 61 15:21:12 -122.854736 2.568424 BFGS: 62 15:21:12 -122.930529 2.589738 BFGS: 63 15:21:12 -123.003405 2.582384 BFGS: 64 15:21:12 -123.078140 2.582121 BFGS: 65 15:21:13 -123.158462 2.531892 BFGS: 66 15:21:13 -123.249107 2.482127 BFGS: 67 15:21:13 -123.349356 2.322355 BFGS: 68 15:21:14 -123.456146 2.057775 BFGS: 69 15:21:14 -123.620353 1.799297 BFGS: 70 15:21:14 -123.767544 1.702175 BFGS: 71 15:21:14 -123.896766 1.667990 BFGS: 72 15:21:15 -124.010467 1.644107 BFGS: 73 15:21:15 -124.110533 1.627764 BFGS: 74 15:21:15 -124.202230 1.612486 BFGS: 75 15:21:16 -124.286129 1.631284 BFGS: 76 15:21:16 -124.365820 1.696734 BFGS: 77 15:21:16 -124.440202 1.793015 BFGS: 78 15:21:16 -124.512136 1.939357 BFGS: 79 15:21:17 -124.578875 2.130351 BFGS: 80 15:21:17 -124.642908 2.401821 BFGS: 81 15:21:17 -124.699341 2.751280 BFGS: 82 15:21:18 -124.854786 4.121627 BFGS: 83 15:21:18 -125.095297 6.965475 BFGS: 84 15:21:18 -125.928077 6.610179 BFGS: 85 15:21:18 -126.338314 4.512928 BFGS: 86 15:21:19 -126.709166 3.336035 BFGS: 87 15:21:19 -126.959916 2.594853 BFGS: 88 15:21:19 -127.140737 2.103788 BFGS: 89 15:21:19 -127.295573 1.695894 BFGS: 90 15:21:20 -127.431921 1.571521 BFGS: 91 15:21:20 -127.549549 1.773605 BFGS: 92 15:21:20 -127.643897 1.948220 BFGS: 93 15:21:20 -127.723344 2.103232 BFGS: 94 15:21:21 -127.791881 2.243469 BFGS: 95 15:21:21 -127.852100 2.367092 BFGS: 96 15:21:21 -127.906780 2.471169 BFGS: 97 15:21:21 -127.958867 2.550762 BFGS: 98 15:21:22 -128.007951 2.598647 BFGS: 99 15:21:22 -128.055275 2.619817 BFGS: 100 15:21:22 -128.102298 2.623154 BFGS: 101 15:21:22 -128.149678 2.615608 BFGS: 102 15:21:23 -128.197674 2.601382 BFGS: 103 15:21:23 -128.246343 2.582853 BFGS: 104 15:21:23 -128.295642 2.561353 BFGS: 105 15:21:23 -128.345463 2.537621 BFGS: 106 15:21:24 -128.395666 2.512068 BFGS: 107 15:21:24 -128.446088 2.484927 BFGS: 108 15:21:24 -128.496563 2.456355 BFGS: 109 15:21:24 -128.546923 2.426481 BFGS: 110 15:21:25 -128.597012 2.395425 BFGS: 111 15:21:25 -128.646680 2.363258 BFGS: 112 15:21:25 -128.695794 2.329933 BFGS: 113 15:21:25 -128.744229 2.295189 BFGS: 114 15:21:26 -128.791870 2.258494 BFGS: 115 15:21:26 -128.838600 2.219128 BFGS: 116 15:21:26 -128.884304 2.176456 BFGS: 117 15:21:26 -128.928866 2.130207 BFGS: 118 15:21:27 -128.972176 2.080532 BFGS: 119 15:21:27 -129.014143 2.027811 BFGS: 120 15:21:27 -129.054694 1.972470 BFGS: 121 15:21:27 -129.093774 1.914900 BFGS: 122 15:21:28 -129.131353 1.855455 BFGS: 123 15:21:28 -129.167415 1.794461 BFGS: 124 15:21:28 -129.201959 1.732203 BFGS: 125 15:21:28 -129.235010 1.669117 BFGS: 126 15:21:28 -129.266585 1.605321 BFGS: 127 15:21:29 -129.296716 1.541372 BFGS: 128 15:21:29 -129.325440 1.477193 BFGS: 129 15:21:29 -129.352798 1.413273 BFGS: 130 15:21:29 -129.378908 1.350588 BFGS: 131 15:21:30 -129.403787 1.288071 BFGS: 132 15:21:30 -129.427458 1.226499 BFGS: 133 15:21:30 -129.449961 1.165688 BFGS: 134 15:21:30 -129.471341 1.106082 BFGS: 135 15:21:31 -129.491646 1.047692 BFGS: 136 15:21:31 -129.510924 0.990738 BFGS: 137 15:21:31 -129.529222 0.935267 BFGS: 138 15:21:31 -129.546584 0.881378 BFGS: 139 15:21:32 -129.563054 0.829102 BFGS: 140 15:21:32 -129.578671 0.778472 BFGS: 141 15:21:32 -129.593473 0.729497 BFGS: 142 15:21:32 -129.607494 0.682174 BFGS: 143 15:21:33 -129.620767 0.636490 BFGS: 144 15:21:33 -129.633320 0.592421 BFGS: 145 15:21:33 -129.645182 0.549939 BFGS: 146 15:21:33 -129.656378 0.509004 BFGS: 147 15:21:33 -129.666932 0.469576 BFGS: 148 15:21:34 -129.676865 0.431605 BFGS: 149 15:21:34 -129.686198 0.395043 BFGS: 150 15:21:34 -129.694950 0.359836 BFGS: 151 15:21:34 -129.703139 0.325930 BFGS: 152 15:21:35 -129.710781 0.293273 BFGS: 153 15:21:35 -129.717892 0.261814 BFGS: 154 15:21:35 -129.724487 0.231511 BFGS: 155 15:21:35 -129.730578 0.202328 BFGS: 156 15:21:36 -129.736180 0.174251 BFGS: 157 15:21:36 -129.741305 0.147298 BFGS: 158 15:21:36 -129.745966 0.121549 BFGS: 159 15:21:36 -129.750173 0.104166 BFGS: 160 15:21:37 -129.753939 0.088423 BFGS: 161 15:21:37 -129.757277 0.099806 BFGS: 162 15:21:37 -129.760198 0.113193 BFGS: 163 15:21:37 -129.762716 0.127524 BFGS: 164 15:21:38 -129.764846 0.142097 BFGS: 165 15:21:38 -129.766605 0.156406 BFGS: 166 15:21:38 -129.768015 0.170021 BFGS: 167 15:21:38 -129.769105 0.182480 BFGS: 168 15:21:39 -129.769915 0.193150 BFGS: 169 15:21:39 -129.770514 0.200985 BFGS: 170 15:21:39 -129.771025 0.204048 BFGS: 171 15:21:39 -129.771645 0.199325 BFGS: 172 15:21:39 -129.772557 0.184191 BFGS: 173 15:21:40 -129.773857 0.156984 BFGS: 174 15:21:40 -129.775555 0.137152 BFGS: 175 15:21:40 -129.777530 0.104422 BFGS: 176 15:21:40 -129.779250 0.051065 BFGS: 177 15:21:41 -129.779684 0.043957 BFGS: 178 15:21:41 -129.779907 0.039032 BFGS: 179 15:21:41 -129.779990 0.026082 BFGS: 180 15:21:41 -129.780038 0.021079 BFGS: 181 15:21:42 -129.780074 0.019652 BFGS: 182 15:21:42 -129.780086 0.020347 BFGS: 183 15:21:42 -129.780088 0.021109 BFGS: 184 15:21:42 -129.780089 0.021420 BFGS: 185 15:21:42 -129.780091 0.021639 BFGS: 186 15:21:43 -129.780093 0.021365 BFGS: 187 15:21:43 -129.780094 0.020652 BFGS: 188 15:21:43 -129.780095 0.020006 BFGS: 189 15:21:43 -129.780096 0.019477 BFGS: 190 15:21:44 -129.780096 0.019065 BFGS: 191 15:21:44 -129.780098 0.018820 BFGS: 192 15:21:44 -129.780100 0.018906 BFGS: 193 15:21:44 -129.780105 0.019551 BFGS: 194 15:21:45 -129.780113 0.021093 BFGS: 195 15:21:45 -129.780130 0.023920 BFGS: 196 15:21:45 -129.780164 0.028302 BFGS: 197 15:21:45 -129.780235 0.041594 BFGS: 198 15:21:46 -129.780369 0.059492 BFGS: 199 15:21:46 -129.780520 0.071323 BFGS: 200 15:21:46 -129.780691 0.079652 BFGS: 201 15:21:46 -129.780876 0.085964 BFGS: 202 15:21:46 -129.781072 0.091032 BFGS: 203 15:21:47 -129.781278 0.095273 BFGS: 204 15:21:47 -129.781492 0.098924 BFGS: 205 15:21:47 -129.781713 0.102134 BFGS: 206 15:21:47 -129.781939 0.104997 BFGS: 207 15:21:48 -129.782172 0.107580 BFGS: 208 15:21:48 -129.782409 0.109930 BFGS: 209 15:21:48 -129.782652 0.112082 BFGS: 210 15:21:48 -129.782898 0.114063 BFGS: 211 15:21:49 -129.783149 0.115893 BFGS: 212 15:21:49 -129.783404 0.117588 BFGS: 213 15:21:49 -129.783663 0.119161 BFGS: 214 15:21:49 -129.783926 0.120621 BFGS: 215 15:21:49 -129.784192 0.121977 BFGS: 216 15:21:50 -129.784462 0.123235 BFGS: 217 15:21:50 -129.784735 0.124399 BFGS: 218 15:21:50 -129.785011 0.125475 BFGS: 219 15:21:50 -129.785291 0.126465 BFGS: 220 15:21:51 -129.785574 0.127372 BFGS: 221 15:21:51 -129.785860 0.128198 BFGS: 222 15:21:51 -129.786149 0.128943 BFGS: 223 15:21:51 -129.786442 0.129611 BFGS: 224 15:21:52 -129.786738 0.130200 BFGS: 225 15:21:52 -129.787036 0.130712 BFGS: 226 15:21:52 -129.787339 0.131147 BFGS: 227 15:21:52 -129.787644 0.131506 BFGS: 228 15:21:52 -129.787952 0.131788 BFGS: 229 15:21:53 -129.788264 0.131994 BFGS: 230 15:21:53 -129.788579 0.132123 BFGS: 231 15:21:53 -129.788898 0.132176 BFGS: 232 15:21:53 -129.789219 0.132153 BFGS: 233 15:21:54 -129.789544 0.132053 BFGS: 234 15:21:54 -129.789872 0.131880 BFGS: 235 15:21:54 -129.790204 0.131599 BFGS: 236 15:21:54 -129.790539 0.131184 BFGS: 237 15:21:55 -129.790879 0.130523 BFGS: 238 15:21:55 -129.791223 0.129696 BFGS: 239 15:21:55 -129.791569 0.128736 BFGS: 240 15:21:55 -129.791917 0.127657 BFGS: 241 15:21:55 -129.792269 0.126467 BFGS: 242 15:21:56 -129.792622 0.125172 BFGS: 243 15:21:56 -129.792978 0.123776 BFGS: 244 15:21:56 -129.793336 0.122285 BFGS: 245 15:21:56 -129.793695 0.120703 BFGS: 246 15:21:57 -129.794056 0.119033 BFGS: 247 15:21:57 -129.794419 0.117280 BFGS: 248 15:21:57 -129.794783 0.115449 BFGS: 249 15:21:57 -129.795148 0.113543 BFGS: 250 15:21:57 -129.795513 0.111567 BFGS: 251 15:21:58 -129.795880 0.109525 BFGS: 252 15:21:58 -129.796246 0.107422 BFGS: 253 15:21:58 -129.796612 0.105263 BFGS: 254 15:21:58 -129.796978 0.103052 BFGS: 255 15:21:59 -129.797343 0.100794 BFGS: 256 15:21:59 -129.797708 0.098493 BFGS: 257 15:21:59 -129.798071 0.096155 BFGS: 258 15:21:59 -129.798432 0.093784 BFGS: 259 15:21:59 -129.798792 0.091385 BFGS: 260 15:22:00 -129.799150 0.088962 BFGS: 261 15:22:00 -129.799505 0.086520 BFGS: 262 15:22:00 -129.799857 0.084064 BFGS: 263 15:22:00 -129.800206 0.081597 BFGS: 264 15:22:01 -129.800552 0.079125 BFGS: 265 15:22:01 -129.800895 0.076650 BFGS: 266 15:22:01 -129.801234 0.074178 BFGS: 267 15:22:01 -129.801568 0.071711 BFGS: 268 15:22:02 -129.801899 0.069254 BFGS: 269 15:22:02 -129.802225 0.066809 BFGS: 270 15:22:02 -129.802547 0.064381 BFGS: 271 15:22:02 -129.802864 0.061972 BFGS: 272 15:22:02 -129.803176 0.059585 BFGS: 273 15:22:03 -129.803483 0.057223 BFGS: 274 15:22:03 -129.803786 0.054888 BFGS: 275 15:22:03 -129.804082 0.052583 BFGS: 276 15:22:03 -129.804374 0.050310 BFGS: 277 15:22:04 -129.804660 0.048071 BFGS: 278 15:22:04 -129.804941 0.045869 BFGS: 279 15:22:04 -129.805216 0.043704 BFGS: 280 15:22:04 -129.805486 0.041579 BFGS: 281 15:22:04 -129.805749 0.039494 BFGS: 282 15:22:05 -129.806008 0.037453 BFGS: 283 15:22:05 -129.806260 0.035455 BFGS: 284 15:22:05 -129.806507 0.033502 BFGS: 285 15:22:05 -129.806748 0.031595 BFGS: 286 15:22:06 -129.806983 0.029736 BFGS: 287 15:22:06 -129.807212 0.028074 BFGS: 288 15:22:06 -129.807436 0.026905 BFGS: 289 15:22:06 -129.807653 0.025758 BFGS: 290 15:22:06 -129.807865 0.024631 BFGS: 291 15:22:07 -129.808071 0.023527 BFGS: 292 15:22:07 -129.808271 0.022445 BFGS: 293 15:22:07 -129.808465 0.021385 BFGS: 294 15:22:07 -129.808653 0.020348 BFGS: 295 15:22:08 -129.808836 0.019334 BFGS: 296 15:22:08 -129.809012 0.018342 BFGS: 297 15:22:08 -129.809183 0.017374 BFGS: 298 15:22:08 -129.809347 0.016428 BFGS: 299 15:22:08 -129.809506 0.015506 BFGS: 300 15:22:09 -129.809659 0.014608 BFGS: 301 15:22:09 -129.809805 0.013733 BFGS: 302 15:22:09 -129.809946 0.012881 BFGS: 303 15:22:09 -129.810081 0.012024 BFGS: 304 15:22:10 -129.810210 0.011042 BFGS: 305 15:22:10 -129.810327 0.010736 BFGS: 306 15:22:10 -129.810443 0.009058 BFGS: 307 15:22:10 -129.810534 0.009955 BFGS: 308 15:22:10 -129.810634 0.006623 BFGS: 309 15:22:11 -129.810706 0.006742 BFGS: 310 15:22:11 -129.810773 0.005447 BFGS: 311 15:22:11 -129.810827 0.004818 BFGS: 312 15:22:11 -129.810870 0.003827 BFGS: 313 15:22:11 -129.810902 0.003611 BFGS: 314 15:22:12 -129.810922 0.003678 BFGS: 315 15:22:12 -129.810930 0.003461 BFGS: 316 15:22:12 -129.810930 0.003109 BFGS: 317 15:22:12 -129.810931 0.002069 BFGS: 318 15:22:12 -129.810931 0.000857 BFGS: 319 15:22:13 -129.810931 0.000448 BFGS: 320 15:22:13 -129.810931 0.000305 BFGS: 321 15:22:13 -129.810931 0.000184 BFGS: 322 15:22:13 -129.810931 0.000060 BFGS: 323 15:22:14 -129.810931 0.000017 BFGS: 324 15:22:14 -129.810931 0.000017 BFGS: 325 15:22:14 -129.810931 0.000008 BFGS: 326 15:22:14 -129.810931 0.000006 BFGS: 327 15:22:14 -129.810931 0.000002 BFGS: 328 15:22:15 -129.810931 0.000001 BFGS: 329 15:22:15 -129.810931 0.000000 BFGS: 330 15:22:15 -129.810931 0.000000 BFGS: 331 15:22:15 -129.810931 0.000000 BFGS: 332 15:22:15 -129.810931 0.000000 Minimization converged after 332 steps. Maximum force component: 3.3545398860703e-09 eV/Angstrom Maximum stress component: 4.886816410541931e-11 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'] basis = [[1.00000000e+00 4.79598161e-32 1.66666667e-01] [4.17377244e-12 0.00000000e+00 8.33333333e-01] [5.00000000e-01 5.00000000e-01 1.66666667e-01] [5.00000000e-01 5.00000000e-01 8.33333333e-01] [5.00000000e-01 0.00000000e+00 3.33333333e-01] [5.00000000e-01 0.00000000e+00 6.66666667e-01] [1.00000000e+00 5.00000000e-01 3.33333333e-01] [5.78093129e-12 5.00000000e-01 6.66666667e-01] [2.50000000e-01 0.00000000e+00 9.16666667e-01] [7.50000000e-01 0.00000000e+00 8.33333334e-02] [7.50000000e-01 5.00000000e-01 9.16666667e-01] [2.50000000e-01 5.00000000e-01 8.33333334e-02] [7.50000000e-01 0.00000000e+00 4.16666667e-01] [2.50000000e-01 0.00000000e+00 5.83333333e-01] [2.50000000e-01 5.00000000e-01 4.16666667e-01] [7.50000000e-01 5.00000000e-01 5.83333333e-01]] cellpar = Cell([[13.96049313562165, 1.1489028090524028e-16, -2.608541630071013], [-1.3364523252922779e-17, 2.457618111352392, -3.2545786988192772e-18], [2.0000368578709304, 1.8864377418041264e-18, 3.757594031919316]]) forces = [[-7.51487384e-10 5.28083555e-28 -1.76250683e-09] [ 7.51487384e-10 -5.27932092e-28 1.76250683e-09] [-7.51487384e-10 5.28083555e-28 -1.76250683e-09] [ 7.51487384e-10 -5.28083555e-28 1.76250683e-09] [ 1.33785418e-09 4.38666140e-27 1.62767368e-09] [-1.33785418e-09 -4.38666140e-27 -1.62767368e-09] [ 1.33785418e-09 4.38666140e-27 1.62767368e-09] [-1.33785418e-09 -4.38666140e-27 -1.62767368e-09] [ 2.07297219e-09 3.86037525e-27 3.35453989e-09] [-2.07297219e-09 -3.86037525e-27 -3.35453989e-09] [ 2.07297219e-09 3.86037525e-27 3.35453989e-09] [-2.07297219e-09 -3.86037525e-27 -3.35453989e-09] [-1.22668762e-10 7.04914411e-27 -2.26139438e-09] [ 1.22668762e-10 -7.04890178e-27 2.26139438e-09] [-1.22668762e-10 7.04890178e-27 -2.26139438e-09] [ 1.22668762e-10 -7.04793242e-27 2.26139438e-09]] stress = [-4.72727427e-11 4.50637723e-11 -4.88681641e-11 9.29163675e-29 8.63930023e-12 -2.72042573e-28] energy per atom = -0.7188326785296448 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_4i, while relaxed is A_hP2_191_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.