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 16:14:01 -120.700577 1.3103 BFGS: 1 16:14:02 -120.853420 0.9117 BFGS: 2 16:14:02 -121.015768 0.6427 BFGS: 3 16:14:03 -121.040347 0.6516 BFGS: 4 16:14:03 -121.131125 0.6341 BFGS: 5 16:14:03 -121.194005 0.5732 BFGS: 6 16:14:04 -121.241270 0.4950 BFGS: 7 16:14:04 -121.278735 0.4312 BFGS: 8 16:14:05 -121.310873 0.3986 BFGS: 9 16:14:05 -121.338273 0.3110 BFGS: 10 16:14:05 -121.359318 0.2437 BFGS: 11 16:14:06 -121.372708 0.2744 BFGS: 12 16:14:06 -121.383558 0.2827 BFGS: 13 16:14:06 -121.395203 0.2687 BFGS: 14 16:14:07 -121.401189 0.2603 BFGS: 15 16:14:07 -121.408070 0.2619 BFGS: 16 16:14:08 -121.414663 0.2749 BFGS: 17 16:14:08 -121.421718 0.2907 BFGS: 18 16:14:09 -121.431361 0.2992 BFGS: 19 16:14:09 -121.442756 0.3100 BFGS: 20 16:14:10 -121.455679 0.3344 BFGS: 21 16:14:10 -121.468470 0.3340 BFGS: 22 16:14:11 -121.480742 0.3150 BFGS: 23 16:14:11 -121.492073 0.2817 BFGS: 24 16:14:12 -121.502075 0.2376 BFGS: 25 16:14:12 -121.510643 0.1836 BFGS: 26 16:14:12 -121.517612 0.1614 BFGS: 27 16:14:13 -121.523107 0.1549 BFGS: 28 16:14:13 -121.527570 0.1598 BFGS: 29 16:14:14 -121.531820 0.1456 BFGS: 30 16:14:14 -121.536631 0.1546 BFGS: 31 16:14:15 -121.542784 0.1771 BFGS: 32 16:14:15 -121.548272 0.1802 BFGS: 33 16:14:16 -121.552220 0.1731 BFGS: 34 16:14:16 -121.558770 0.2166 BFGS: 35 16:14:17 -121.564972 0.2575 BFGS: 36 16:14:17 -121.571387 0.2969 BFGS: 37 16:14:18 -121.577726 0.3380 BFGS: 38 16:14:18 -121.584117 0.3787 BFGS: 39 16:14:19 -121.590585 0.4188 BFGS: 40 16:14:19 -121.597073 0.4585 BFGS: 41 16:14:20 -121.603544 0.5073 BFGS: 42 16:14:20 -121.610208 0.6127 BFGS: 43 16:14:20 -121.616612 0.7290 BFGS: 44 16:14:21 -121.622845 0.8434 BFGS: 45 16:14:21 -121.629240 0.9468 BFGS: 46 16:14:22 -121.635903 1.0385 BFGS: 47 16:14:22 -121.643172 1.1285 BFGS: 48 16:14:23 -121.654491 1.2288 BFGS: 49 16:14:23 -121.672927 1.3139 BFGS: 50 16:14:24 -121.700321 1.3789 BFGS: 51 16:14:24 -121.741494 1.4146 BFGS: 52 16:14:24 -121.800260 1.4417 BFGS: 53 16:14:25 -121.887657 1.4518 BFGS: 54 16:14:25 -121.999963 1.5350 BFGS: 55 16:14:25 -122.146155 1.7283 BFGS: 56 16:14:26 -122.305831 1.9299 BFGS: 57 16:14:26 -122.462476 2.1163 BFGS: 58 16:14:26 -122.570127 2.2607 BFGS: 59 16:14:27 -122.674701 2.3999 BFGS: 60 16:14:27 -122.768388 2.5128 BFGS: 61 16:14:28 -122.854736 2.5684 BFGS: 62 16:14:28 -122.930529 2.5897 BFGS: 63 16:14:28 -123.003405 2.5824 BFGS: 64 16:14:29 -123.078140 2.5821 BFGS: 65 16:14:29 -123.158462 2.5319 BFGS: 66 16:14:29 -123.249107 2.4821 BFGS: 67 16:14:29 -123.349356 2.3224 BFGS: 68 16:14:30 -123.456146 2.0578 BFGS: 69 16:14:30 -123.620353 1.7993 BFGS: 70 16:14:30 -123.767544 1.7022 BFGS: 71 16:14:31 -123.896766 1.6680 BFGS: 72 16:14:31 -124.010467 1.6441 BFGS: 73 16:14:31 -124.110533 1.6278 BFGS: 74 16:14:32 -124.202230 1.6125 BFGS: 75 16:14:32 -124.286129 1.6313 BFGS: 76 16:14:32 -124.365820 1.6967 BFGS: 77 16:14:33 -124.440202 1.7930 BFGS: 78 16:14:33 -124.512136 1.9394 BFGS: 79 16:14:33 -124.578875 2.1304 BFGS: 80 16:14:34 -124.642908 2.4018 BFGS: 81 16:14:34 -124.699341 2.7513 BFGS: 82 16:14:34 -124.854786 4.1216 BFGS: 83 16:14:35 -125.095296 6.9655 BFGS: 84 16:14:35 -125.928082 6.6102 BFGS: 85 16:14:35 -126.338321 4.5129 BFGS: 86 16:14:35 -126.709170 3.3360 BFGS: 87 16:14:36 -126.959920 2.5948 BFGS: 88 16:14:36 -127.140740 2.1038 BFGS: 89 16:14:36 -127.295577 1.6959 BFGS: 90 16:14:36 -127.431924 1.5715 BFGS: 91 16:14:37 -127.549550 1.7736 BFGS: 92 16:14:37 -127.643897 1.9482 BFGS: 93 16:14:37 -127.723344 2.1032 BFGS: 94 16:14:38 -127.791880 2.2435 BFGS: 95 16:14:38 -127.852099 2.3671 BFGS: 96 16:14:38 -127.906780 2.4712 BFGS: 97 16:14:38 -127.958867 2.5508 BFGS: 98 16:14:39 -128.007951 2.5986 BFGS: 99 16:14:39 -128.055274 2.6198 BFGS: 100 16:14:39 -128.102297 2.6231 BFGS: 101 16:14:39 -128.149678 2.6156 BFGS: 102 16:14:39 -128.197673 2.6014 BFGS: 103 16:14:40 -128.246342 2.5828 BFGS: 104 16:14:40 -128.295641 2.5613 BFGS: 105 16:14:40 -128.345462 2.5376 BFGS: 106 16:14:40 -128.395665 2.5121 BFGS: 107 16:14:41 -128.446087 2.4849 BFGS: 108 16:14:41 -128.496562 2.4563 BFGS: 109 16:14:41 -128.546923 2.4265 BFGS: 110 16:14:41 -128.597011 2.3954 BFGS: 111 16:14:42 -128.646679 2.3633 BFGS: 112 16:14:42 -128.695793 2.3299 BFGS: 113 16:14:42 -128.744229 2.2952 BFGS: 114 16:14:42 -128.791869 2.2585 BFGS: 115 16:14:43 -128.838600 2.2191 BFGS: 116 16:14:43 -128.884304 2.1765 BFGS: 117 16:14:43 -128.928865 2.1302 BFGS: 118 16:14:43 -128.972176 2.0805 BFGS: 119 16:14:44 -129.014143 2.0278 BFGS: 120 16:14:44 -129.054693 1.9725 BFGS: 121 16:14:44 -129.093774 1.9149 BFGS: 122 16:14:44 -129.131353 1.8554 BFGS: 123 16:14:45 -129.167415 1.7945 BFGS: 124 16:14:45 -129.201959 1.7322 BFGS: 125 16:14:45 -129.235010 1.6691 BFGS: 126 16:14:45 -129.266586 1.6053 BFGS: 127 16:14:46 -129.296717 1.5414 BFGS: 128 16:14:46 -129.325440 1.4772 BFGS: 129 16:14:46 -129.352799 1.4133 BFGS: 130 16:14:46 -129.378908 1.3506 BFGS: 131 16:14:46 -129.403788 1.2881 BFGS: 132 16:14:47 -129.427458 1.2265 BFGS: 133 16:14:47 -129.449962 1.1657 BFGS: 134 16:14:47 -129.471341 1.1061 BFGS: 135 16:14:47 -129.491646 1.0477 BFGS: 136 16:14:48 -129.510924 0.9907 BFGS: 137 16:14:48 -129.529222 0.9353 BFGS: 138 16:14:48 -129.546584 0.8814 BFGS: 139 16:14:48 -129.563054 0.8291 BFGS: 140 16:14:49 -129.578671 0.7785 BFGS: 141 16:14:49 -129.593473 0.7295 BFGS: 142 16:14:49 -129.607494 0.6822 BFGS: 143 16:14:49 -129.620767 0.6365 BFGS: 144 16:14:50 -129.633320 0.5924 BFGS: 145 16:14:50 -129.645182 0.5499 BFGS: 146 16:14:50 -129.656378 0.5090 BFGS: 147 16:14:50 -129.666932 0.4696 BFGS: 148 16:14:51 -129.676865 0.4316 BFGS: 149 16:14:51 -129.686198 0.3950 BFGS: 150 16:14:51 -129.694950 0.3598 BFGS: 151 16:14:51 -129.703139 0.3259 BFGS: 152 16:14:52 -129.710781 0.2933 BFGS: 153 16:14:52 -129.717892 0.2618 BFGS: 154 16:14:52 -129.724487 0.2315 BFGS: 155 16:14:52 -129.730578 0.2023 BFGS: 156 16:14:53 -129.736180 0.1742 BFGS: 157 16:14:53 -129.741305 0.1473 BFGS: 158 16:14:53 -129.745965 0.1215 BFGS: 159 16:14:53 -129.750173 0.1042 BFGS: 160 16:14:53 -129.753939 0.0884 BFGS: 161 16:14:54 -129.757276 0.0998 BFGS: 162 16:14:54 -129.760197 0.1132 BFGS: 163 16:14:54 -129.762715 0.1275 BFGS: 164 16:14:54 -129.764846 0.1421 BFGS: 165 16:14:55 -129.766605 0.1564 BFGS: 166 16:14:55 -129.768015 0.1700 BFGS: 167 16:14:55 -129.769105 0.1825 BFGS: 168 16:14:55 -129.769915 0.1932 BFGS: 169 16:14:56 -129.770514 0.2010 BFGS: 170 16:14:56 -129.771024 0.2040 BFGS: 171 16:14:56 -129.771645 0.1993 BFGS: 172 16:14:56 -129.772557 0.1842 BFGS: 173 16:14:57 -129.773857 0.1570 BFGS: 174 16:14:57 -129.775554 0.1372 BFGS: 175 16:14:57 -129.777530 0.1044 BFGS: 176 16:14:57 -129.779250 0.0511 BFGS: 177 16:14:58 -129.779684 0.0440 BFGS: 178 16:14:58 -129.779907 0.0390 BFGS: 179 16:14:58 -129.779990 0.0261 BFGS: 180 16:14:58 -129.780038 0.0211 BFGS: 181 16:14:58 -129.780074 0.0197 BFGS: 182 16:14:59 -129.780086 0.0203 BFGS: 183 16:14:59 -129.780088 0.0211 BFGS: 184 16:14:59 -129.780089 0.0214 BFGS: 185 16:14:59 -129.780091 0.0216 BFGS: 186 16:15:00 -129.780093 0.0214 BFGS: 187 16:15:00 -129.780094 0.0207 BFGS: 188 16:15:00 -129.780095 0.0200 BFGS: 189 16:15:00 -129.780096 0.0195 BFGS: 190 16:15:01 -129.780096 0.0191 BFGS: 191 16:15:01 -129.780098 0.0188 BFGS: 192 16:15:01 -129.780100 0.0189 BFGS: 193 16:15:01 -129.780105 0.0196 BFGS: 194 16:15:02 -129.780113 0.0211 BFGS: 195 16:15:02 -129.780130 0.0239 BFGS: 196 16:15:02 -129.780164 0.0283 BFGS: 197 16:15:02 -129.780235 0.0416 BFGS: 198 16:15:02 -129.780369 0.0595 BFGS: 199 16:15:03 -129.780520 0.0713 BFGS: 200 16:15:03 -129.780691 0.0797 BFGS: 201 16:15:03 -129.780876 0.0860 BFGS: 202 16:15:03 -129.781072 0.0910 BFGS: 203 16:15:04 -129.781278 0.0953 BFGS: 204 16:15:04 -129.781492 0.0989 BFGS: 205 16:15:04 -129.781713 0.1021 BFGS: 206 16:15:04 -129.781939 0.1050 BFGS: 207 16:15:05 -129.782172 0.1076 BFGS: 208 16:15:05 -129.782409 0.1099 BFGS: 209 16:15:05 -129.782652 0.1121 BFGS: 210 16:15:05 -129.782898 0.1141 BFGS: 211 16:15:05 -129.783149 0.1159 BFGS: 212 16:15:06 -129.783404 0.1176 BFGS: 213 16:15:06 -129.783663 0.1192 BFGS: 214 16:15:06 -129.783926 0.1206 BFGS: 215 16:15:06 -129.784192 0.1220 BFGS: 216 16:15:07 -129.784462 0.1232 BFGS: 217 16:15:07 -129.784735 0.1244 BFGS: 218 16:15:07 -129.785011 0.1255 BFGS: 219 16:15:07 -129.785291 0.1265 BFGS: 220 16:15:08 -129.785574 0.1274 BFGS: 221 16:15:08 -129.785860 0.1282 BFGS: 222 16:15:08 -129.786149 0.1289 BFGS: 223 16:15:08 -129.786442 0.1296 BFGS: 224 16:15:09 -129.786738 0.1302 BFGS: 225 16:15:09 -129.787036 0.1307 BFGS: 226 16:15:09 -129.787339 0.1312 BFGS: 227 16:15:09 -129.787644 0.1315 BFGS: 228 16:15:09 -129.787952 0.1318 BFGS: 229 16:15:10 -129.788264 0.1320 BFGS: 230 16:15:10 -129.788579 0.1321 BFGS: 231 16:15:10 -129.788897 0.1322 BFGS: 232 16:15:10 -129.789219 0.1322 BFGS: 233 16:15:11 -129.789544 0.1321 BFGS: 234 16:15:11 -129.789872 0.1319 BFGS: 235 16:15:11 -129.790204 0.1316 BFGS: 236 16:15:11 -129.790539 0.1312 BFGS: 237 16:15:12 -129.790879 0.1305 BFGS: 238 16:15:12 -129.791223 0.1297 BFGS: 239 16:15:12 -129.791569 0.1287 BFGS: 240 16:15:12 -129.791917 0.1277 BFGS: 241 16:15:12 -129.792269 0.1265 BFGS: 242 16:15:13 -129.792622 0.1252 BFGS: 243 16:15:13 -129.792978 0.1238 BFGS: 244 16:15:13 -129.793335 0.1223 BFGS: 245 16:15:13 -129.793695 0.1207 BFGS: 246 16:15:14 -129.794056 0.1190 BFGS: 247 16:15:14 -129.794419 0.1173 BFGS: 248 16:15:14 -129.794783 0.1155 BFGS: 249 16:15:14 -129.795148 0.1135 BFGS: 250 16:15:15 -129.795513 0.1116 BFGS: 251 16:15:15 -129.795879 0.1095 BFGS: 252 16:15:15 -129.796246 0.1074 BFGS: 253 16:15:15 -129.796612 0.1053 BFGS: 254 16:15:15 -129.796978 0.1031 BFGS: 255 16:15:16 -129.797343 0.1008 BFGS: 256 16:15:16 -129.797708 0.0985 BFGS: 257 16:15:16 -129.798071 0.0962 BFGS: 258 16:15:16 -129.798432 0.0938 BFGS: 259 16:15:17 -129.798792 0.0914 BFGS: 260 16:15:17 -129.799149 0.0890 BFGS: 261 16:15:17 -129.799505 0.0865 BFGS: 262 16:15:17 -129.799857 0.0841 BFGS: 263 16:15:17 -129.800206 0.0816 BFGS: 264 16:15:18 -129.800552 0.0791 BFGS: 265 16:15:18 -129.800895 0.0767 BFGS: 266 16:15:18 -129.801234 0.0742 BFGS: 267 16:15:18 -129.801568 0.0717 BFGS: 268 16:15:19 -129.801899 0.0693 BFGS: 269 16:15:19 -129.802225 0.0668 BFGS: 270 16:15:19 -129.802547 0.0644 BFGS: 271 16:15:19 -129.802864 0.0620 BFGS: 272 16:15:19 -129.803176 0.0596 BFGS: 273 16:15:20 -129.803483 0.0572 BFGS: 274 16:15:20 -129.803786 0.0549 BFGS: 275 16:15:20 -129.804082 0.0526 BFGS: 276 16:15:20 -129.804374 0.0503 BFGS: 277 16:15:21 -129.804660 0.0481 BFGS: 278 16:15:21 -129.804941 0.0459 BFGS: 279 16:15:21 -129.805216 0.0437 BFGS: 280 16:15:21 -129.805486 0.0416 BFGS: 281 16:15:22 -129.805749 0.0395 BFGS: 282 16:15:22 -129.806008 0.0375 BFGS: 283 16:15:22 -129.806260 0.0355 BFGS: 284 16:15:22 -129.806507 0.0335 BFGS: 285 16:15:22 -129.806748 0.0316 BFGS: 286 16:15:23 -129.806983 0.0297 BFGS: 287 16:15:23 -129.807212 0.0281 BFGS: 288 16:15:23 -129.807436 0.0269 BFGS: 289 16:15:23 -129.807653 0.0258 BFGS: 290 16:15:24 -129.807865 0.0246 BFGS: 291 16:15:24 -129.808071 0.0235 BFGS: 292 16:15:24 -129.808271 0.0224 BFGS: 293 16:15:24 -129.808465 0.0214 BFGS: 294 16:15:24 -129.808653 0.0203 BFGS: 295 16:15:25 -129.808836 0.0193 BFGS: 296 16:15:25 -129.809012 0.0183 BFGS: 297 16:15:25 -129.809183 0.0174 BFGS: 298 16:15:25 -129.809347 0.0164 BFGS: 299 16:15:26 -129.809506 0.0155 BFGS: 300 16:15:26 -129.809659 0.0146 BFGS: 301 16:15:26 -129.809805 0.0137 BFGS: 302 16:15:26 -129.809946 0.0129 BFGS: 303 16:15:26 -129.810081 0.0120 BFGS: 304 16:15:27 -129.810210 0.0110 BFGS: 305 16:15:27 -129.810327 0.0107 BFGS: 306 16:15:27 -129.810443 0.0091 BFGS: 307 16:15:27 -129.810534 0.0100 BFGS: 308 16:15:28 -129.810634 0.0066 BFGS: 309 16:15:28 -129.810706 0.0067 BFGS: 310 16:15:28 -129.810773 0.0054 BFGS: 311 16:15:28 -129.810827 0.0048 BFGS: 312 16:15:28 -129.810870 0.0038 BFGS: 313 16:15:29 -129.810902 0.0036 BFGS: 314 16:15:29 -129.810922 0.0037 BFGS: 315 16:15:29 -129.810930 0.0035 BFGS: 316 16:15:29 -129.810930 0.0031 BFGS: 317 16:15:29 -129.810931 0.0021 BFGS: 318 16:15:30 -129.810931 0.0009 BFGS: 319 16:15:30 -129.810931 0.0004 BFGS: 320 16:15:30 -129.810931 0.0003 BFGS: 321 16:15:30 -129.810931 0.0002 BFGS: 322 16:15:30 -129.810931 0.0001 BFGS: 323 16:15:31 -129.810931 0.0000 BFGS: 324 16:15:31 -129.810931 0.0000 BFGS: 325 16:15:31 -129.810931 0.0000 BFGS: 326 16:15:31 -129.810931 0.0000 BFGS: 327 16:15:32 -129.810931 0.0000 BFGS: 328 16:15:32 -129.810931 0.0000 BFGS: 329 16:15:32 -129.810931 0.0000 BFGS: 330 16:15:32 -129.810931 0.0000 BFGS: 331 16:15:32 -129.810931 0.0000 BFGS: 332 16:15:33 -129.810931 0.0000 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.