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 11:59:55 -120.700577 1.310310 BFGS: 1 12:00:01 -120.853420 0.911671 BFGS: 2 12:00:06 -121.015768 0.642726 BFGS: 3 12:00:12 -121.040347 0.651558 BFGS: 4 12:00:17 -121.131125 0.634140 BFGS: 5 12:00:22 -121.194005 0.573195 BFGS: 6 12:00:27 -121.241270 0.494986 BFGS: 7 12:00:33 -121.278735 0.431235 BFGS: 8 12:00:38 -121.310873 0.398626 BFGS: 9 12:00:43 -121.338273 0.310959 BFGS: 10 12:00:48 -121.359318 0.243745 BFGS: 11 12:00:53 -121.372708 0.274442 BFGS: 12 12:00:58 -121.383558 0.282722 BFGS: 13 12:01:03 -121.395203 0.268716 BFGS: 14 12:01:08 -121.401189 0.260312 BFGS: 15 12:01:13 -121.408070 0.261933 BFGS: 16 12:01:19 -121.414663 0.274865 BFGS: 17 12:01:24 -121.421718 0.290731 BFGS: 18 12:01:29 -121.431361 0.299233 BFGS: 19 12:01:33 -121.442756 0.310021 BFGS: 20 12:01:38 -121.455679 0.334422 BFGS: 21 12:01:42 -121.468470 0.333967 BFGS: 22 12:01:47 -121.480742 0.315018 BFGS: 23 12:01:51 -121.492073 0.281746 BFGS: 24 12:01:56 -121.502075 0.237570 BFGS: 25 12:02:03 -121.510643 0.183601 BFGS: 26 12:02:08 -121.517612 0.161417 BFGS: 27 12:02:14 -121.523107 0.154896 BFGS: 28 12:02:20 -121.527570 0.159847 BFGS: 29 12:02:25 -121.531820 0.145648 BFGS: 30 12:02:31 -121.536631 0.154600 BFGS: 31 12:02:37 -121.542784 0.177129 BFGS: 32 12:02:43 -121.548272 0.180163 BFGS: 33 12:02:48 -121.552220 0.173064 BFGS: 34 12:02:53 -121.558770 0.216595 BFGS: 35 12:02:57 -121.564972 0.257472 BFGS: 36 12:03:01 -121.571387 0.296897 BFGS: 37 12:03:04 -121.577726 0.337950 BFGS: 38 12:03:08 -121.584117 0.378708 BFGS: 39 12:03:12 -121.590585 0.418844 BFGS: 40 12:03:15 -121.597073 0.458528 BFGS: 41 12:03:19 -121.603544 0.507286 BFGS: 42 12:03:22 -121.610208 0.612719 BFGS: 43 12:03:26 -121.616612 0.728967 BFGS: 44 12:03:29 -121.622845 0.843375 BFGS: 45 12:03:33 -121.629240 0.946828 BFGS: 46 12:03:36 -121.635903 1.038491 BFGS: 47 12:03:40 -121.643172 1.128513 BFGS: 48 12:03:43 -121.654491 1.228774 BFGS: 49 12:03:47 -121.672927 1.313884 BFGS: 50 12:03:50 -121.700321 1.378947 BFGS: 51 12:03:54 -121.741494 1.414568 BFGS: 52 12:03:57 -121.800260 1.441706 BFGS: 53 12:04:01 -121.887657 1.451769 BFGS: 54 12:04:05 -121.999963 1.535024 BFGS: 55 12:04:08 -122.146155 1.728317 BFGS: 56 12:04:12 -122.305831 1.929918 BFGS: 57 12:04:16 -122.462476 2.116303 BFGS: 58 12:04:21 -122.570127 2.260668 BFGS: 59 12:04:26 -122.674701 2.399897 BFGS: 60 12:04:31 -122.768388 2.512763 BFGS: 61 12:04:38 -122.854736 2.568424 BFGS: 62 12:04:45 -122.930529 2.589737 BFGS: 63 12:04:52 -123.003405 2.582384 BFGS: 64 12:04:59 -123.078140 2.582121 BFGS: 65 12:05:05 -123.158462 2.531892 BFGS: 66 12:05:11 -123.249107 2.482127 BFGS: 67 12:05:17 -123.349356 2.322355 BFGS: 68 12:05:23 -123.456146 2.057775 BFGS: 69 12:05:30 -123.620353 1.799297 BFGS: 70 12:05:36 -123.767544 1.702175 BFGS: 71 12:05:40 -123.896766 1.667990 BFGS: 72 12:05:43 -124.010467 1.644107 BFGS: 73 12:05:47 -124.110533 1.627764 BFGS: 74 12:05:50 -124.202230 1.612486 BFGS: 75 12:05:53 -124.286129 1.631284 BFGS: 76 12:05:56 -124.365820 1.696734 BFGS: 77 12:05:59 -124.440202 1.793015 BFGS: 78 12:06:02 -124.512136 1.939357 BFGS: 79 12:06:05 -124.578875 2.130351 BFGS: 80 12:06:08 -124.642908 2.401821 BFGS: 81 12:06:12 -124.699341 2.751280 BFGS: 82 12:06:15 -124.854786 4.121622 BFGS: 83 12:06:18 -125.095296 6.965463 BFGS: 84 12:06:21 -125.928082 6.610173 BFGS: 85 12:06:24 -126.338321 4.512902 BFGS: 86 12:06:27 -126.709170 3.336016 BFGS: 87 12:06:30 -126.959920 2.594830 BFGS: 88 12:06:33 -127.140740 2.103764 BFGS: 89 12:06:36 -127.295577 1.695868 BFGS: 90 12:06:39 -127.431924 1.571528 BFGS: 91 12:06:42 -127.549550 1.773608 BFGS: 92 12:06:45 -127.643897 1.948221 BFGS: 93 12:06:48 -127.723344 2.103231 BFGS: 94 12:06:51 -127.791880 2.243466 BFGS: 95 12:06:53 -127.852099 2.367088 BFGS: 96 12:06:56 -127.906780 2.471163 BFGS: 97 12:06:59 -127.958867 2.550755 BFGS: 98 12:07:02 -128.007951 2.598638 BFGS: 99 12:07:04 -128.055274 2.619808 BFGS: 100 12:07:07 -128.102297 2.623144 BFGS: 101 12:07:10 -128.149678 2.615599 BFGS: 102 12:07:12 -128.197673 2.601373 BFGS: 103 12:07:15 -128.246342 2.582845 BFGS: 104 12:07:18 -128.295641 2.561345 BFGS: 105 12:07:21 -128.345462 2.537613 BFGS: 106 12:07:23 -128.395665 2.512060 BFGS: 107 12:07:26 -128.446087 2.484920 BFGS: 108 12:07:29 -128.496562 2.456348 BFGS: 109 12:07:31 -128.546923 2.426474 BFGS: 110 12:07:34 -128.597011 2.395418 BFGS: 111 12:07:37 -128.646679 2.363251 BFGS: 112 12:07:40 -128.695793 2.329927 BFGS: 113 12:07:44 -128.744229 2.295184 BFGS: 114 12:07:46 -128.791869 2.258488 BFGS: 115 12:07:48 -128.838600 2.219122 BFGS: 116 12:07:50 -128.884304 2.176450 BFGS: 117 12:07:53 -128.928865 2.130202 BFGS: 118 12:07:56 -128.972176 2.080527 BFGS: 119 12:07:58 -129.014143 2.027806 BFGS: 120 12:08:01 -129.054693 1.972465 BFGS: 121 12:08:04 -129.093774 1.914895 BFGS: 122 12:08:07 -129.131353 1.855450 BFGS: 123 12:08:10 -129.167415 1.794456 BFGS: 124 12:08:12 -129.201959 1.732197 BFGS: 125 12:08:15 -129.235010 1.669111 BFGS: 126 12:08:17 -129.266586 1.605316 BFGS: 127 12:08:20 -129.296717 1.541367 BFGS: 128 12:08:23 -129.325440 1.477187 BFGS: 129 12:08:25 -129.352799 1.413268 BFGS: 130 12:08:28 -129.378908 1.350582 BFGS: 131 12:08:32 -129.403788 1.288065 BFGS: 132 12:08:36 -129.427458 1.226493 BFGS: 133 12:08:40 -129.449962 1.165682 BFGS: 134 12:08:43 -129.471341 1.106076 BFGS: 135 12:08:46 -129.491646 1.047686 BFGS: 136 12:08:49 -129.510924 0.990732 BFGS: 137 12:08:52 -129.529222 0.935261 BFGS: 138 12:08:55 -129.546584 0.881372 BFGS: 139 12:08:57 -129.563054 0.829096 BFGS: 140 12:09:00 -129.578671 0.778466 BFGS: 141 12:09:03 -129.593473 0.729491 BFGS: 142 12:09:05 -129.607494 0.682168 BFGS: 143 12:09:08 -129.620767 0.636484 BFGS: 144 12:09:10 -129.633320 0.592416 BFGS: 145 12:09:13 -129.645182 0.549934 BFGS: 146 12:09:15 -129.656378 0.508999 BFGS: 147 12:09:18 -129.666932 0.469571 BFGS: 148 12:09:21 -129.676865 0.431600 BFGS: 149 12:09:23 -129.686198 0.395038 BFGS: 150 12:09:26 -129.694950 0.359831 BFGS: 151 12:09:29 -129.703139 0.325925 BFGS: 152 12:09:32 -129.710781 0.293268 BFGS: 153 12:09:35 -129.717892 0.261810 BFGS: 154 12:09:37 -129.724487 0.231506 BFGS: 155 12:09:40 -129.730578 0.202324 BFGS: 156 12:09:43 -129.736180 0.174248 BFGS: 157 12:09:46 -129.741305 0.147295 BFGS: 158 12:09:48 -129.745965 0.121545 BFGS: 159 12:09:51 -129.750173 0.104164 BFGS: 160 12:09:54 -129.753939 0.088425 BFGS: 161 12:09:57 -129.757276 0.099808 BFGS: 162 12:09:59 -129.760197 0.113195 BFGS: 163 12:10:02 -129.762715 0.127527 BFGS: 164 12:10:05 -129.764846 0.142099 BFGS: 165 12:10:07 -129.766605 0.156408 BFGS: 166 12:10:09 -129.768015 0.170023 BFGS: 167 12:10:12 -129.769105 0.182482 BFGS: 168 12:10:14 -129.769915 0.193152 BFGS: 169 12:10:17 -129.770514 0.200987 BFGS: 170 12:10:19 -129.771024 0.204050 BFGS: 171 12:10:22 -129.771645 0.199327 BFGS: 172 12:10:25 -129.772557 0.184193 BFGS: 173 12:10:27 -129.773857 0.156987 BFGS: 174 12:10:30 -129.775554 0.137155 BFGS: 175 12:10:32 -129.777530 0.104426 BFGS: 176 12:10:35 -129.779250 0.051070 BFGS: 177 12:10:38 -129.779684 0.043957 BFGS: 178 12:10:40 -129.779907 0.039035 BFGS: 179 12:10:43 -129.779990 0.026083 BFGS: 180 12:10:45 -129.780038 0.021079 BFGS: 181 12:10:48 -129.780074 0.019652 BFGS: 182 12:10:51 -129.780086 0.020347 BFGS: 183 12:10:53 -129.780088 0.021108 BFGS: 184 12:10:55 -129.780089 0.021420 BFGS: 185 12:10:58 -129.780091 0.021639 BFGS: 186 12:11:00 -129.780093 0.021365 BFGS: 187 12:11:02 -129.780094 0.020653 BFGS: 188 12:11:05 -129.780095 0.020006 BFGS: 189 12:11:07 -129.780096 0.019477 BFGS: 190 12:11:10 -129.780096 0.019065 BFGS: 191 12:11:12 -129.780098 0.018820 BFGS: 192 12:11:15 -129.780100 0.018906 BFGS: 193 12:11:18 -129.780105 0.019551 BFGS: 194 12:11:20 -129.780113 0.021093 BFGS: 195 12:11:23 -129.780130 0.023920 BFGS: 196 12:11:26 -129.780164 0.028302 BFGS: 197 12:11:28 -129.780235 0.041593 BFGS: 198 12:11:31 -129.780369 0.059492 BFGS: 199 12:11:34 -129.780520 0.071323 BFGS: 200 12:11:37 -129.780691 0.079652 BFGS: 201 12:11:39 -129.780876 0.085965 BFGS: 202 12:11:42 -129.781072 0.091034 BFGS: 203 12:11:44 -129.781278 0.095275 BFGS: 204 12:11:47 -129.781492 0.098926 BFGS: 205 12:11:50 -129.781713 0.102136 BFGS: 206 12:11:52 -129.781939 0.104999 BFGS: 207 12:11:54 -129.782172 0.107582 BFGS: 208 12:11:57 -129.782409 0.109932 BFGS: 209 12:11:59 -129.782652 0.112085 BFGS: 210 12:12:02 -129.782898 0.114066 BFGS: 211 12:12:04 -129.783149 0.115896 BFGS: 212 12:12:07 -129.783404 0.117591 BFGS: 213 12:12:09 -129.783663 0.119164 BFGS: 214 12:12:11 -129.783926 0.120624 BFGS: 215 12:12:14 -129.784192 0.121980 BFGS: 216 12:12:16 -129.784462 0.123238 BFGS: 217 12:12:18 -129.784735 0.124403 BFGS: 218 12:12:21 -129.785011 0.125479 BFGS: 219 12:12:23 -129.785291 0.126469 BFGS: 220 12:12:25 -129.785574 0.127376 BFGS: 221 12:12:28 -129.785860 0.128202 BFGS: 222 12:12:30 -129.786149 0.128948 BFGS: 223 12:12:33 -129.786442 0.129615 BFGS: 224 12:12:35 -129.786738 0.130204 BFGS: 225 12:12:37 -129.787036 0.130717 BFGS: 226 12:12:40 -129.787339 0.131152 BFGS: 227 12:12:42 -129.787644 0.131511 BFGS: 228 12:12:44 -129.787952 0.131793 BFGS: 229 12:12:47 -129.788264 0.131999 BFGS: 230 12:12:49 -129.788579 0.132128 BFGS: 231 12:12:51 -129.788897 0.132181 BFGS: 232 12:12:54 -129.789219 0.132158 BFGS: 233 12:12:56 -129.789544 0.132058 BFGS: 234 12:12:58 -129.789872 0.131885 BFGS: 235 12:13:01 -129.790204 0.131605 BFGS: 236 12:13:03 -129.790539 0.131189 BFGS: 237 12:13:05 -129.790879 0.130529 BFGS: 238 12:13:07 -129.791223 0.129702 BFGS: 239 12:13:10 -129.791569 0.128742 BFGS: 240 12:13:12 -129.791917 0.127663 BFGS: 241 12:13:14 -129.792269 0.126473 BFGS: 242 12:13:16 -129.792622 0.125178 BFGS: 243 12:13:19 -129.792978 0.123782 BFGS: 244 12:13:22 -129.793335 0.122291 BFGS: 245 12:13:24 -129.793695 0.120709 BFGS: 246 12:13:27 -129.794056 0.119039 BFGS: 247 12:13:29 -129.794419 0.117287 BFGS: 248 12:13:32 -129.794783 0.115455 BFGS: 249 12:13:34 -129.795148 0.113549 BFGS: 250 12:13:37 -129.795513 0.111573 BFGS: 251 12:13:39 -129.795879 0.109531 BFGS: 252 12:13:42 -129.796246 0.107428 BFGS: 253 12:13:44 -129.796612 0.105269 BFGS: 254 12:13:47 -129.796978 0.103058 BFGS: 255 12:13:49 -129.797343 0.100800 BFGS: 256 12:13:52 -129.797708 0.098499 BFGS: 257 12:13:54 -129.798071 0.096161 BFGS: 258 12:13:56 -129.798432 0.093790 BFGS: 259 12:13:59 -129.798792 0.091391 BFGS: 260 12:14:01 -129.799149 0.088968 BFGS: 261 12:14:04 -129.799505 0.086526 BFGS: 262 12:14:06 -129.799857 0.084069 BFGS: 263 12:14:09 -129.800206 0.081602 BFGS: 264 12:14:11 -129.800552 0.079130 BFGS: 265 12:14:13 -129.800895 0.076655 BFGS: 266 12:14:16 -129.801234 0.074182 BFGS: 267 12:14:18 -129.801568 0.071715 BFGS: 268 12:14:21 -129.801899 0.069258 BFGS: 269 12:14:23 -129.802225 0.066813 BFGS: 270 12:14:26 -129.802547 0.064385 BFGS: 271 12:14:28 -129.802864 0.061976 BFGS: 272 12:14:31 -129.803176 0.059589 BFGS: 273 12:14:33 -129.803483 0.057226 BFGS: 274 12:14:36 -129.803786 0.054891 BFGS: 275 12:14:38 -129.804082 0.052586 BFGS: 276 12:14:41 -129.804374 0.050313 BFGS: 277 12:14:43 -129.804660 0.048074 BFGS: 278 12:14:46 -129.804941 0.045872 BFGS: 279 12:14:48 -129.805216 0.043707 BFGS: 280 12:14:50 -129.805486 0.041581 BFGS: 281 12:14:53 -129.805749 0.039497 BFGS: 282 12:14:55 -129.806008 0.037455 BFGS: 283 12:14:58 -129.806260 0.035457 BFGS: 284 12:15:00 -129.806507 0.033504 BFGS: 285 12:15:03 -129.806748 0.031597 BFGS: 286 12:15:05 -129.806983 0.029737 BFGS: 287 12:15:08 -129.807212 0.028073 BFGS: 288 12:15:10 -129.807436 0.026904 BFGS: 289 12:15:13 -129.807653 0.025757 BFGS: 290 12:15:15 -129.807865 0.024631 BFGS: 291 12:15:17 -129.808071 0.023526 BFGS: 292 12:15:20 -129.808271 0.022444 BFGS: 293 12:15:22 -129.808465 0.021384 BFGS: 294 12:15:25 -129.808653 0.020347 BFGS: 295 12:15:28 -129.808836 0.019333 BFGS: 296 12:15:30 -129.809012 0.018341 BFGS: 297 12:15:33 -129.809183 0.017373 BFGS: 298 12:15:35 -129.809347 0.016428 BFGS: 299 12:15:38 -129.809506 0.015506 BFGS: 300 12:15:40 -129.809659 0.014607 BFGS: 301 12:15:43 -129.809805 0.013732 BFGS: 302 12:15:45 -129.809946 0.012881 BFGS: 303 12:15:48 -129.810081 0.012023 BFGS: 304 12:15:50 -129.810210 0.011042 BFGS: 305 12:15:52 -129.810327 0.010736 BFGS: 306 12:15:54 -129.810443 0.009058 BFGS: 307 12:15:56 -129.810534 0.009955 BFGS: 308 12:15:58 -129.810634 0.006622 BFGS: 309 12:15:59 -129.810706 0.006742 BFGS: 310 12:16:02 -129.810773 0.005446 BFGS: 311 12:16:04 -129.810827 0.004817 BFGS: 312 12:16:06 -129.810870 0.003827 BFGS: 313 12:16:08 -129.810902 0.003612 BFGS: 314 12:16:10 -129.810922 0.003678 BFGS: 315 12:16:12 -129.810930 0.003462 BFGS: 316 12:16:14 -129.810930 0.003110 BFGS: 317 12:16:16 -129.810931 0.002071 BFGS: 318 12:16:18 -129.810931 0.000858 BFGS: 319 12:16:20 -129.810931 0.000449 BFGS: 320 12:16:22 -129.810931 0.000305 BFGS: 321 12:16:24 -129.810931 0.000184 BFGS: 322 12:16:26 -129.810931 0.000060 BFGS: 323 12:16:28 -129.810931 0.000017 BFGS: 324 12:16:31 -129.810931 0.000017 BFGS: 325 12:16:33 -129.810931 0.000008 BFGS: 326 12:16:35 -129.810931 0.000006 BFGS: 327 12:16:37 -129.810931 0.000002 BFGS: 328 12:16:39 -129.810931 0.000001 BFGS: 329 12:16:41 -129.810931 0.000000 BFGS: 330 12:16:43 -129.810931 0.000000 BFGS: 331 12:16:45 -129.810931 0.000000 BFGS: 332 12:16:47 -129.810931 0.000000 Minimization converged after 332 steps. Maximum force component: 3.3604174202547906e-09 eV/Angstrom Maximum stress component: 4.883363665104789e-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 0.00000000e+00 1.66666667e-01] [4.15734114e-12 1.27265917e-31 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] [5.76361181e-12 5.00000000e-01 6.66666667e-01] [2.50000000e-01 4.38847990e-33 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([[13.960492241228472, -2.4882317949062625e-17, -2.6085464166776675], [9.432739386749896e-18, 2.457618111352491, 7.508914527215258e-18], [2.000038146229877, 6.96034035442472e-18, 3.757593346170355]]) forces = [[-7.52826628e-10 -3.50912087e-27 -1.76341221e-09] [ 7.52826628e-10 3.50912087e-27 1.76341221e-09] [-7.52826628e-10 -3.50887853e-27 -1.76341221e-09] [ 7.52826628e-10 3.50912087e-27 1.76341221e-09] [ 1.34068232e-09 2.41422223e-27 1.63525664e-09] [-1.34068232e-09 -2.41470691e-27 -1.63525664e-09] [ 1.34068232e-09 2.41422223e-27 1.63525664e-09] [-1.34068232e-09 -2.41470691e-27 -1.63525664e-09] [ 2.07470669e-09 5.85084747e-27 3.36041742e-09] [-2.07470669e-09 -5.85118068e-27 -3.36041742e-09] [ 2.07470669e-09 5.85093834e-27 3.36041742e-09] [-2.07470669e-09 -5.85110495e-27 -3.36041742e-09] [-1.23016954e-10 -5.60400673e-27 -2.26276090e-09] [ 1.23016954e-10 5.60449141e-27 2.26276090e-09] [-1.23016954e-10 -5.60424907e-27 -2.26276090e-09] [ 1.23016954e-10 5.60449141e-27 2.26276090e-09]] stress = [-4.73497401e-11 4.51453264e-11 -4.88336367e-11 -6.58605055e-29 8.71728517e-12 1.92363231e-28] energy per atom = -0.7188326785296484 =============================================== 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_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.