element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 16:14:47 1606.518406 89.062978 BFGS: 1 16:14:50 1433.201176 79.467381 BFGS: 2 16:14:51 1052.518209 66.870810 BFGS: 3 16:14:52 765.764080 62.172610 BFGS: 4 16:14:53 593.804245 115.718494 BFGS: 5 16:14:54 372.095892 102.080456 BFGS: 6 16:14:55 156.943577 88.728126 BFGS: 7 16:14:57 -21.503585 78.112376 BFGS: 8 16:14:58 -177.924053 71.270125 BFGS: 9 16:14:59 -307.606157 64.615236 BFGS: 10 16:15:01 -435.021443 57.489968 BFGS: 11 16:15:02 -563.369846 50.261193 BFGS: 12 16:15:04 -692.547162 43.044968 BFGS: 13 16:15:05 -813.423287 36.276150 BFGS: 14 16:15:10 -917.639662 30.305178 BFGS: 15 16:15:12 -1005.880930 25.011339 BFGS: 16 16:15:15 -1078.874038 20.307792 BFGS: 17 16:15:17 -1137.428502 16.126398 BFGS: 18 16:15:19 -1182.429261 12.409773 BFGS: 19 16:15:21 -1214.738368 9.115277 BFGS: 20 16:15:23 -1234.815278 6.198369 BFGS: 21 16:15:24 -1241.885940 3.498866 BFGS: 22 16:15:26 -1244.109828 2.833781 BFGS: 23 16:15:29 -1247.777921 1.834260 BFGS: 24 16:15:30 -1249.396125 1.470151 BFGS: 25 16:15:33 -1250.069313 1.246808 BFGS: 26 16:15:36 -1250.888628 1.080147 BFGS: 27 16:15:37 -1251.391679 1.131366 BFGS: 28 16:15:40 -1251.736821 1.248037 BFGS: 29 16:15:42 -1252.024127 1.356920 BFGS: 30 16:15:45 -1252.292570 1.443896 BFGS: 31 16:15:46 -1252.555479 1.512894 BFGS: 32 16:15:48 -1252.817232 1.568886 BFGS: 33 16:15:50 -1253.079019 1.615404 BFGS: 34 16:15:52 -1253.340861 1.654814 BFGS: 35 16:15:53 -1253.602380 1.688740 BFGS: 36 16:15:54 -1253.863105 1.718334 BFGS: 37 16:15:56 -1254.122595 1.744440 BFGS: 38 16:15:57 -1254.380490 1.767698 BFGS: 39 16:15:59 -1254.636516 1.788593 BFGS: 40 16:16:01 -1254.890482 1.807501 BFGS: 41 16:16:02 -1255.142270 1.824715 BFGS: 42 16:16:05 -1255.391819 1.840468 BFGS: 43 16:16:07 -1255.639113 1.854944 BFGS: 44 16:16:09 -1255.884172 1.868292 BFGS: 45 16:16:12 -1256.127040 1.880631 BFGS: 46 16:16:14 -1256.367776 1.892062 BFGS: 47 16:16:16 -1256.606453 1.902665 BFGS: 48 16:16:19 -1256.843146 1.912507 BFGS: 49 16:16:21 -1257.077936 1.921647 BFGS: 50 16:16:24 -1257.310903 1.942623 BFGS: 51 16:16:25 -1257.542127 1.973089 BFGS: 52 16:16:27 -1257.771682 2.002019 BFGS: 53 16:16:30 -1257.999643 2.029490 BFGS: 54 16:16:33 -1258.226077 2.055576 BFGS: 55 16:16:35 -1258.451052 2.080341 BFGS: 56 16:16:37 -1258.674627 2.103849 BFGS: 57 16:16:40 -1258.896860 2.126154 BFGS: 58 16:16:41 -1259.117804 2.147309 BFGS: 59 16:16:43 -1259.337510 2.167360 BFGS: 60 16:16:45 -1259.556024 2.186354 BFGS: 61 16:16:47 -1259.773389 2.204331 BFGS: 62 16:16:49 -1259.989646 2.221329 BFGS: 63 16:16:52 -1260.204833 2.237383 BFGS: 64 16:16:54 -1260.418984 2.252528 BFGS: 65 16:16:56 -1260.632132 2.266794 BFGS: 66 16:16:58 -1260.844309 2.280211 BFGS: 67 16:17:00 -1261.055543 2.292808 BFGS: 68 16:17:01 -1261.265861 2.304609 BFGS: 69 16:17:03 -1261.475288 2.315642 BFGS: 70 16:17:04 -1261.683850 2.325929 BFGS: 71 16:17:06 -1261.891567 2.335494 BFGS: 72 16:17:07 -1262.098462 2.344359 BFGS: 73 16:17:11 -1262.304555 2.352546 BFGS: 74 16:17:14 -1262.509865 2.360075 BFGS: 75 16:17:17 -1262.714411 2.366968 BFGS: 76 16:17:19 -1262.918208 2.373245 BFGS: 77 16:17:23 -1263.121274 2.378926 BFGS: 78 16:17:25 -1263.323624 2.384029 BFGS: 79 16:17:27 -1263.525273 2.388577 BFGS: 80 16:17:28 -1263.726234 2.392588 BFGS: 81 16:17:29 -1263.926521 2.396082 BFGS: 82 16:17:31 -1264.126144 2.399080 BFGS: 83 16:17:32 -1264.325117 2.401603 BFGS: 84 16:17:34 -1264.523449 2.403672 BFGS: 85 16:17:35 -1264.721149 2.405308 BFGS: 86 16:17:37 -1264.918227 2.406535 BFGS: 87 16:17:39 -1265.114689 2.407377 BFGS: 88 16:17:41 -1265.310544 2.407863 BFGS: 89 16:17:43 -1265.505794 2.408012 BFGS: 90 16:17:46 -1265.700441 2.407835 BFGS: 91 16:17:47 -1265.894486 2.407346 BFGS: 92 16:17:49 -1266.087929 2.406555 BFGS: 93 16:17:51 -1266.280769 2.405473 BFGS: 94 16:17:53 -1266.473008 2.404109 BFGS: 95 16:17:54 -1266.664644 2.402473 BFGS: 96 16:17:57 -1266.855678 2.400574 BFGS: 97 16:17:58 -1267.046109 2.398421 BFGS: 98 16:17:59 -1267.235936 2.396022 BFGS: 99 16:18:00 -1267.425161 2.393385 BFGS: 100 16:18:01 -1267.613782 2.390517 BFGS: 101 16:18:03 -1267.801798 2.387427 BFGS: 102 16:18:04 -1267.989211 2.384122 BFGS: 103 16:18:05 -1268.176020 2.380608 BFGS: 104 16:18:07 -1268.362225 2.376893 BFGS: 105 16:18:08 -1268.547825 2.372982 BFGS: 106 16:18:11 -1268.732822 2.368883 BFGS: 107 16:18:12 -1268.917214 2.364601 BFGS: 108 16:18:13 -1269.101003 2.360143 BFGS: 109 16:18:14 -1269.284188 2.355514 BFGS: 110 16:18:16 -1269.466770 2.350721 BFGS: 111 16:18:18 -1269.648749 2.345768 BFGS: 112 16:18:20 -1269.830126 2.340661 BFGS: 113 16:18:21 -1270.010900 2.335407 BFGS: 114 16:18:23 -1270.191073 2.330008 BFGS: 115 16:18:25 -1270.370644 2.324471 BFGS: 116 16:18:27 -1270.549616 2.318798 BFGS: 117 16:18:29 -1270.727987 2.312991 BFGS: 118 16:18:31 -1270.905759 2.307055 BFGS: 119 16:18:33 -1271.082933 2.300990 BFGS: 120 16:18:35 -1271.259509 2.294802 BFGS: 121 16:18:36 -1271.435489 2.288490 BFGS: 122 16:18:38 -1271.610872 2.282060 BFGS: 123 16:18:40 -1271.785661 2.275512 BFGS: 124 16:18:42 -1271.959857 2.268850 BFGS: 125 16:18:44 -1272.133460 2.262076 BFGS: 126 16:18:45 -1272.306472 2.255192 BFGS: 127 16:18:47 -1272.478894 2.248201 BFGS: 128 16:18:50 -1272.650728 2.241105 BFGS: 129 16:18:51 -1272.821975 2.233906 BFGS: 130 16:18:53 -1272.992636 2.226607 BFGS: 131 16:18:54 -1273.162713 2.219210 BFGS: 132 16:18:55 -1273.332207 2.211717 BFGS: 133 16:18:56 -1273.501121 2.204131 BFGS: 134 16:18:58 -1273.669455 2.196452 BFGS: 135 16:18:59 -1273.837211 2.188684 BFGS: 136 16:19:00 -1274.004391 2.180828 BFGS: 137 16:19:01 -1274.170997 2.172886 BFGS: 138 16:19:04 -1274.337030 2.164860 BFGS: 139 16:19:07 -1274.502492 2.156753 BFGS: 140 16:19:08 -1274.667384 2.148566 BFGS: 141 16:19:09 -1274.831710 2.140300 BFGS: 142 16:19:12 -1274.995470 2.131959 BFGS: 143 16:19:13 -1275.158666 2.123543 BFGS: 144 16:19:15 -1275.321300 2.115054 BFGS: 145 16:19:18 -1275.483375 2.106494 BFGS: 146 16:19:20 -1275.644892 2.097865 BFGS: 147 16:19:22 -1275.805852 2.089169 BFGS: 148 16:19:27 -1275.966258 2.080407 BFGS: 149 16:19:29 -1276.126113 2.071580 BFGS: 150 16:19:32 -1276.285417 2.062691 BFGS: 151 16:19:35 -1276.444173 2.053742 BFGS: 152 16:19:38 -1276.602383 2.044732 BFGS: 153 16:19:40 -1276.760049 2.035665 BFGS: 154 16:19:42 -1276.917173 2.026542 BFGS: 155 16:19:47 -1277.073758 2.017364 BFGS: 156 16:19:50 -1277.229805 2.008133 BFGS: 157 16:19:52 -1277.385316 1.998851 BFGS: 158 16:19:56 -1277.540294 1.989518 BFGS: 159 16:19:58 -1277.694741 1.980136 BFGS: 160 16:20:00 -1277.848659 1.970708 BFGS: 161 16:20:02 -1278.002050 1.961233 BFGS: 162 16:20:04 -1278.154917 1.951715 BFGS: 163 16:20:06 -1278.307261 1.942153 BFGS: 164 16:20:08 -1278.459086 1.932551 BFGS: 165 16:20:10 -1278.610393 1.922908 BFGS: 166 16:20:13 -1278.761185 1.913227 BFGS: 167 16:20:15 -1278.911464 1.903508 BFGS: 168 16:20:16 -1279.061232 1.893754 BFGS: 169 16:20:19 -1279.210492 1.883965 BFGS: 170 16:20:22 -1279.359247 1.874144 BFGS: 171 16:20:24 -1279.507498 1.864291 BFGS: 172 16:20:26 -1279.655248 1.854407 BFGS: 173 16:20:30 -1279.802501 1.844495 BFGS: 174 16:20:32 -1279.949257 1.834555 BFGS: 175 16:20:34 -1280.095520 1.824589 BFGS: 176 16:20:39 -1280.241293 1.814599 BFGS: 177 16:20:44 -1280.386578 1.804584 BFGS: 178 16:20:47 -1280.531377 1.794548 BFGS: 179 16:20:49 -1280.675693 1.784491 BFGS: 180 16:20:50 -1280.819530 1.774415 BFGS: 181 16:20:52 -1280.962889 1.764320 BFGS: 182 16:20:54 -1281.105774 1.754209 BFGS: 183 16:20:55 -1281.248186 1.744083 BFGS: 184 16:20:56 -1281.390130 1.733942 BFGS: 185 16:20:57 -1281.531607 1.723789 BFGS: 186 16:20:59 -1281.672621 1.713624 BFGS: 187 16:21:01 -1281.813174 1.703450 BFGS: 188 16:21:03 -1281.953270 1.693266 BFGS: 189 16:21:05 -1282.092911 1.683076 BFGS: 190 16:21:11 -1282.232100 1.672879 BFGS: 191 16:21:14 -1282.370840 1.662677 BFGS: 192 16:21:17 -1282.509134 1.652473 BFGS: 193 16:21:22 -1282.646985 1.642266 BFGS: 194 16:21:28 -1282.784396 1.632058 BFGS: 195 16:21:30 -1282.921371 1.621852 BFGS: 196 16:21:32 -1283.057911 1.611647 BFGS: 197 16:21:34 -1283.194021 1.601445 BFGS: 198 16:21:36 -1283.329704 1.591248 BFGS: 199 16:21:38 -1283.464962 1.581058 BFGS: 200 16:21:41 -1283.599799 1.570874 BFGS: 201 16:21:44 -1283.734217 1.560699 BFGS: 202 16:21:46 -1283.868221 1.550534 BFGS: 203 16:21:49 -1284.001813 1.540381 BFGS: 204 16:21:50 -1284.134997 1.530240 BFGS: 205 16:21:52 -1284.267775 1.520114 BFGS: 206 16:21:54 -1284.400151 1.510002 BFGS: 207 16:21:58 -1284.532129 1.499908 BFGS: 208 16:22:01 -1284.663711 1.489831 BFGS: 209 16:22:03 -1284.794901 1.479774 BFGS: 210 16:22:06 -1284.925702 1.469738 BFGS: 211 16:22:08 -1285.056117 1.459723 BFGS: 212 16:22:09 -1285.186150 1.449732 BFGS: 213 16:22:11 -1285.315804 1.439766 BFGS: 214 16:22:13 -1285.445082 1.429826 BFGS: 215 16:22:14 -1285.573987 1.419913 BFGS: 216 16:22:17 -1285.702524 1.410029 BFGS: 217 16:22:19 -1285.830694 1.400175 BFGS: 218 16:22:21 -1285.958502 1.390352 BFGS: 219 16:22:23 -1286.085951 1.380562 BFGS: 220 16:22:26 -1286.213044 1.370806 BFGS: 221 16:22:28 -1286.339783 1.361085 BFGS: 222 16:22:30 -1286.466174 1.351401 BFGS: 223 16:22:32 -1286.592218 1.341754 BFGS: 224 16:22:36 -1286.717919 1.332147 BFGS: 225 16:22:39 -1286.843281 1.322580 BFGS: 226 16:22:40 -1286.968305 1.313054 BFGS: 227 16:22:42 -1287.092997 1.303572 BFGS: 228 16:22:44 -1287.217358 1.294134 BFGS: 229 16:22:45 -1287.341392 1.284741 BFGS: 230 16:22:46 -1287.465102 1.275394 BFGS: 231 16:22:49 -1287.588491 1.266096 BFGS: 232 16:22:52 -1287.711562 1.256846 BFGS: 233 16:22:52 -1287.834319 1.247647 BFGS: 234 16:22:53 -1287.956763 1.238499 BFGS: 235 16:22:55 -1288.078899 1.229403 BFGS: 236 16:22:56 -1288.200730 1.220361 BFGS: 237 16:22:58 -1288.322257 1.211374 BFGS: 238 16:23:00 -1288.443484 1.202443 BFGS: 239 16:23:01 -1288.564415 1.193569 BFGS: 240 16:23:03 -1288.685051 1.184752 BFGS: 241 16:23:05 -1288.805395 1.175995 BFGS: 242 16:23:09 -1288.925451 1.167298 BFGS: 243 16:23:11 -1289.045220 1.158662 BFGS: 244 16:23:13 -1289.164707 1.150089 BFGS: 245 16:23:17 -1289.283913 1.141578 BFGS: 246 16:23:19 -1289.402840 1.133131 BFGS: 247 16:23:21 -1289.521493 1.124749 BFGS: 248 16:23:23 -1289.639872 1.116433 BFGS: 249 16:23:26 -1289.757981 1.108184 BFGS: 250 16:23:29 -1289.875822 1.100002 BFGS: 251 16:23:31 -1289.993398 1.091889 BFGS: 252 16:23:33 -1290.110710 1.083844 BFGS: 253 16:23:37 -1290.227762 1.075869 BFGS: 254 16:23:38 -1290.344555 1.067965 BFGS: 255 16:23:42 -1290.461093 1.060133 BFGS: 256 16:23:43 -1290.577376 1.052372 BFGS: 257 16:23:45 -1290.693408 1.044683 BFGS: 258 16:23:46 -1290.809190 1.037068 BFGS: 259 16:23:49 -1290.924726 1.029526 BFGS: 260 16:23:51 -1291.040016 1.022059 BFGS: 261 16:23:52 -1291.155063 1.014666 BFGS: 262 16:23:54 -1291.269870 1.007349 BFGS: 263 16:23:57 -1291.384437 1.000107 BFGS: 264 16:24:00 -1291.498768 0.992941 BFGS: 265 16:24:02 -1291.612864 0.985852 BFGS: 266 16:24:05 -1291.726728 0.978839 BFGS: 267 16:24:07 -1291.840360 0.971903 BFGS: 268 16:24:09 -1291.953764 0.965045 BFGS: 269 16:24:14 -1292.066941 0.958264 BFGS: 270 16:24:15 -1292.179894 0.951561 BFGS: 271 16:24:17 -1292.292623 0.944936 BFGS: 272 16:24:18 -1292.405131 0.938388 BFGS: 273 16:24:19 -1292.517420 0.931919 BFGS: 274 16:24:22 -1292.629492 0.925528 BFGS: 275 16:24:25 -1292.741348 0.919215 BFGS: 276 16:24:26 -1292.852991 0.912981 BFGS: 277 16:24:27 -1292.964423 0.906824 BFGS: 278 16:24:30 -1293.075645 0.900746 BFGS: 279 16:24:32 -1293.186659 0.894746 BFGS: 280 16:24:34 -1293.297467 0.888823 BFGS: 281 16:24:36 -1293.408072 0.882978 BFGS: 282 16:24:37 -1293.518475 0.877211 BFGS: 283 16:24:38 -1293.628677 0.871522 BFGS: 284 16:24:40 -1293.738682 0.865909 BFGS: 285 16:24:42 -1293.848491 0.860373 BFGS: 286 16:24:44 -1293.958105 0.854914 BFGS: 287 16:24:46 -1294.067528 0.849531 BFGS: 288 16:24:47 -1294.176761 0.844224 BFGS: 289 16:24:49 -1294.285806 0.842978 BFGS: 290 16:24:52 -1294.394665 0.843756 BFGS: 291 16:24:53 -1294.503340 0.844532 BFGS: 292 16:24:54 -1294.611834 0.845306 BFGS: 293 16:24:57 -1294.720149 0.846077 BFGS: 294 16:25:00 -1294.828286 0.846845 BFGS: 295 16:25:03 -1294.936249 0.847610 BFGS: 296 16:25:05 -1295.044039 0.848372 BFGS: 297 16:25:09 -1295.151659 0.849131 BFGS: 298 16:25:15 -1295.259112 0.849886 BFGS: 299 16:25:18 -1295.366398 0.850638 BFGS: 300 16:25:20 -1295.473522 0.851386 BFGS: 301 16:25:21 -1295.580486 0.852130 BFGS: 302 16:25:25 -1295.687291 0.852871 BFGS: 303 16:25:28 -1295.793942 0.853608 BFGS: 304 16:25:34 -1295.900439 0.854341 BFGS: 305 16:25:39 -1296.006787 0.855070 BFGS: 306 16:25:46 -1296.112987 0.855795 BFGS: 307 16:25:48 -1296.219042 0.856516 BFGS: 308 16:25:50 -1296.324956 0.857234 BFGS: 309 16:25:52 -1296.430732 0.857947 BFGS: 310 16:25:54 -1296.536371 0.858657 BFGS: 311 16:25:59 -1296.641878 0.859363 BFGS: 312 16:26:03 -1296.747254 0.860066 BFGS: 313 16:26:06 -1296.852504 0.860765 BFGS: 314 16:26:08 -1296.957631 0.861461 BFGS: 315 16:26:09 -1297.062637 0.862154 BFGS: 316 16:26:12 -1297.167526 0.862843 BFGS: 317 16:26:16 -1297.272301 0.863530 BFGS: 318 16:26:21 -1297.376966 0.864214 BFGS: 319 16:26:23 -1297.481524 0.864896 BFGS: 320 16:26:25 -1297.585979 0.865575 BFGS: 321 16:26:27 -1297.690334 0.866252 BFGS: 322 16:26:29 -1297.794593 0.866928 BFGS: 323 16:26:30 -1297.898759 0.867602 BFGS: 324 16:26:32 -1298.002836 0.868275 BFGS: 325 16:26:34 -1298.106829 0.868947 BFGS: 326 16:26:37 -1298.210741 0.869618 BFGS: 327 16:26:39 -1298.314576 0.870289 BFGS: 328 16:26:44 -1298.418337 0.870960 BFGS: 329 16:26:46 -1298.522030 0.871631 BFGS: 330 16:26:49 -1298.625658 0.872303 BFGS: 331 16:26:50 -1298.729226 0.872977 BFGS: 332 16:26:52 -1298.832738 0.873651 BFGS: 333 16:26:54 -1298.936197 0.874327 BFGS: 334 16:26:58 -1299.039610 0.875006 BFGS: 335 16:26:59 -1299.142979 0.875686 BFGS: 336 16:27:01 -1299.246311 0.876370 BFGS: 337 16:27:02 -1299.349609 0.877057 BFGS: 338 16:27:04 -1299.452878 0.877748 BFGS: 339 16:27:07 -1299.556123 0.878443 BFGS: 340 16:27:09 -1299.659349 0.879142 BFGS: 341 16:27:12 -1299.762560 0.879847 BFGS: 342 16:27:15 -1299.865763 0.880556 BFGS: 343 16:27:17 -1299.968961 0.881271 BFGS: 344 16:27:20 -1300.072160 0.881992 BFGS: 345 16:27:25 -1300.175365 0.882720 BFGS: 346 16:27:30 -1300.278582 0.883454 BFGS: 347 16:27:33 -1300.381816 0.884194 BFGS: 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0.389499 BFGS: 689 16:39:21 -1350.586202 0.404775 BFGS: 690 16:39:23 -1350.637982 0.413923 BFGS: 691 16:39:25 -1350.691064 0.418294 BFGS: 692 16:39:28 -1350.744903 0.418836 BFGS: 693 16:39:32 -1350.799032 0.416258 BFGS: 694 16:39:34 -1350.853041 0.411117 BFGS: 695 16:39:36 -1350.906574 0.403864 BFGS: 696 16:39:37 -1350.959320 0.394868 BFGS: 697 16:39:39 -1351.011015 0.384434 BFGS: 698 16:39:41 -1351.061433 0.372813 BFGS: 699 16:39:42 -1351.110388 0.360211 BFGS: 700 16:39:45 -1351.157721 0.346798 BFGS: 701 16:39:46 -1351.203302 0.332711 BFGS: 702 16:39:48 -1351.247025 0.318062 BFGS: 703 16:39:48 -1351.288800 0.302942 BFGS: 704 16:39:50 -1351.328554 0.287424 BFGS: 705 16:39:52 -1351.366225 0.271569 BFGS: 706 16:39:54 -1351.401762 0.255422 BFGS: 707 16:39:57 -1351.435121 0.239023 BFGS: 708 16:39:58 -1351.466265 0.222402 BFGS: 709 16:39:59 -1351.495161 0.205584 BFGS: 710 16:40:03 -1351.521781 0.188588 BFGS: 711 16:40:04 -1351.546099 0.171430 BFGS: 712 16:40:05 -1351.568090 0.154122 BFGS: 713 16:40:06 -1351.587734 0.136673 BFGS: 714 16:40:08 -1351.605009 0.119090 BFGS: 715 16:40:12 -1351.619897 0.101378 BFGS: 716 16:40:16 -1351.632378 0.083540 BFGS: 717 16:40:20 -1351.642434 0.065576 BFGS: 718 16:40:21 -1351.650046 0.047483 BFGS: 719 16:40:24 -1351.655195 0.029251 BFGS: 720 16:40:27 -1351.657861 0.010856 BFGS: 721 16:40:31 -1351.658260 0.000355 BFGS: 722 16:40:33 -1351.658260 0.000299 BFGS: 723 16:40:36 -1351.658260 0.000060 BFGS: 724 16:40:38 -1351.658260 0.000011 BFGS: 725 16:40:40 -1351.658260 0.000001 BFGS: 726 16:40:41 -1351.658260 0.000000 BFGS: 727 16:40:44 -1351.658260 0.000000 Minimization converged after 727 steps. Maximum force component: 8.24606824136149e-09 eV/Angstrom Maximum stress component: 1.725766436648988e-10 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', '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', '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', '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', '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', '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', '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', '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'] basis = [[0.00000000e+00 6.89770257e-02 6.24672488e-01] [0.00000000e+00 9.31022974e-01 6.24672488e-01] [1.55992544e-32 6.89770257e-02 3.75327512e-01] [2.78718940e-32 9.31022974e-01 3.75327512e-01] [6.24672488e-01 1.00000000e+00 6.89770257e-02] [6.24672488e-01 1.00000000e+00 9.31022974e-01] [3.75327512e-01 1.00000000e+00 6.89770257e-02] [3.75327512e-01 1.00000000e+00 9.31022974e-01] [6.89770257e-02 6.24672488e-01 0.00000000e+00] [9.31022974e-01 6.24672488e-01 0.00000000e+00] [6.89770257e-02 3.75327512e-01 1.49422189e-32] [9.31022974e-01 3.75327512e-01 2.78900760e-32] [0.00000000e+00 5.68977026e-01 1.24672488e-01] [0.00000000e+00 4.31022974e-01 1.24672488e-01] [1.50444183e-32 5.68977026e-01 8.75327512e-01] [2.79985098e-32 4.31022974e-01 8.75327512e-01] [6.24672488e-01 5.00000000e-01 5.68977026e-01] [6.24672488e-01 5.00000000e-01 4.31022974e-01] [3.75327512e-01 5.00000000e-01 5.68977026e-01] [3.75327512e-01 5.00000000e-01 4.31022974e-01] [6.89770257e-02 1.24672488e-01 5.00000000e-01] [9.31022974e-01 1.24672488e-01 5.00000000e-01] [6.89770257e-02 8.75327512e-01 5.00000000e-01] [9.31022974e-01 8.75327512e-01 5.00000000e-01] [5.00000000e-01 6.89770257e-02 1.24672488e-01] [5.00000000e-01 9.31022974e-01 1.24672488e-01] [5.00000000e-01 6.89770257e-02 8.75327512e-01] [5.00000000e-01 9.31022974e-01 8.75327512e-01] [1.24672488e-01 1.00000000e+00 5.68977026e-01] [1.24672488e-01 1.00000000e+00 4.31022974e-01] [8.75327512e-01 1.00000000e+00 5.68977026e-01] [8.75327512e-01 1.00000000e+00 4.31022974e-01] [5.68977026e-01 6.24672488e-01 5.00000000e-01] [4.31022974e-01 6.24672488e-01 5.00000000e-01] [5.68977026e-01 3.75327512e-01 5.00000000e-01] [4.31022974e-01 3.75327512e-01 5.00000000e-01] [5.00000000e-01 5.68977026e-01 6.24672488e-01] [5.00000000e-01 4.31022974e-01 6.24672488e-01] [5.00000000e-01 5.68977026e-01 3.75327512e-01] [5.00000000e-01 4.31022974e-01 3.75327512e-01] [1.24672488e-01 5.00000000e-01 6.89770257e-02] [1.24672488e-01 5.00000000e-01 9.31022974e-01] [8.75327512e-01 5.00000000e-01 6.89770257e-02] [8.75327512e-01 5.00000000e-01 9.31022974e-01] [5.68977026e-01 1.24672488e-01 0.00000000e+00] [4.31022974e-01 1.24672488e-01 0.00000000e+00] [5.68977026e-01 8.75327512e-01 1.49366445e-32] [4.31022974e-01 8.75327512e-01 2.80135867e-32] [5.77107501e-01 7.51282702e-01 5.76504796e-01] [4.22892499e-01 2.48717298e-01 5.76504796e-01] [4.22892499e-01 7.51282702e-01 4.23495204e-01] [5.77107501e-01 2.48717298e-01 4.23495204e-01] [5.76504796e-01 5.77107501e-01 7.51282702e-01] [5.76504796e-01 4.22892499e-01 2.48717298e-01] [4.23495204e-01 4.22892499e-01 7.51282702e-01] 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[7.65047965e-02 5.77107501e-01 2.51282702e-01] [7.65047965e-02 4.22892499e-01 7.48717298e-01] [9.23495204e-01 4.22892499e-01 2.51282702e-01] [9.23495204e-01 5.77107501e-01 7.48717298e-01] [2.51282702e-01 5.76504796e-01 7.71075008e-02] [7.48717298e-01 5.76504796e-01 9.22892499e-01] [2.51282702e-01 4.23495204e-01 9.22892499e-01] [7.48717298e-01 4.23495204e-01 7.71075008e-02] [7.71075008e-02 2.51282702e-01 5.76504796e-01] [9.22892499e-01 7.48717298e-01 5.76504796e-01] [9.22892499e-01 2.51282702e-01 4.23495204e-01] [7.71075008e-02 7.48717298e-01 4.23495204e-01] [7.65047965e-02 7.71075008e-02 7.51282702e-01] [7.65047965e-02 9.22892499e-01 2.48717298e-01] [9.23495204e-01 9.22892499e-01 7.51282702e-01] [9.23495204e-01 7.71075008e-02 2.48717298e-01] [2.51282702e-01 7.65047965e-02 5.77107501e-01] [7.48717298e-01 7.65047965e-02 4.22892499e-01] [2.51282702e-01 9.23495204e-01 4.22892499e-01] [7.48717298e-01 9.23495204e-01 5.77107501e-01] [4.22892499e-01 2.48717298e-01 4.23495204e-01] 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[7.04632794e-01 6.38287866e-02 7.04284591e-01] [2.95367206e-01 6.38287866e-02 2.95715409e-01] [2.95715409e-01 2.04632794e-01 4.36171213e-01] [7.04284591e-01 7.95367206e-01 4.36171213e-01] [7.04284591e-01 2.04632794e-01 5.63828787e-01] [2.95715409e-01 7.95367206e-01 5.63828787e-01] [9.36171213e-01 7.95715409e-01 2.04632794e-01] [9.36171213e-01 2.04284591e-01 7.95367206e-01] [6.38287866e-02 2.04284591e-01 2.04632794e-01] [6.38287866e-02 7.95715409e-01 7.95367206e-01] [7.04632794e-01 4.36171213e-01 7.95715409e-01] [2.95367206e-01 4.36171213e-01 2.04284591e-01] [7.04632794e-01 5.63828787e-01 2.04284591e-01] [2.95367206e-01 5.63828787e-01 7.95715409e-01] [7.95715409e-01 7.04632794e-01 4.36171213e-01] [2.04284591e-01 2.95367206e-01 4.36171213e-01] [2.04284591e-01 7.04632794e-01 5.63828787e-01] [7.95715409e-01 2.95367206e-01 5.63828787e-01] [4.36171213e-01 2.95715409e-01 2.04632794e-01] [4.36171213e-01 7.04284591e-01 7.95367206e-01] [5.63828787e-01 7.04284591e-01 2.04632794e-01] [5.63828787e-01 2.95715409e-01 7.95367206e-01] [2.04632794e-01 9.36171213e-01 7.95715409e-01] [7.95367206e-01 9.36171213e-01 2.04284591e-01] [2.04632794e-01 6.38287866e-02 2.04284591e-01] [7.95367206e-01 6.38287866e-02 7.95715409e-01] [7.95715409e-01 2.04632794e-01 9.36171213e-01] [2.04284591e-01 7.95367206e-01 9.36171213e-01] [2.04284591e-01 2.04632794e-01 6.38287866e-02] [7.95715409e-01 7.95367206e-01 6.38287866e-02] [4.36171213e-01 7.95715409e-01 7.04632794e-01] [4.36171213e-01 2.04284591e-01 2.95367206e-01] [5.63828787e-01 2.04284591e-01 7.04632794e-01] [5.63828787e-01 7.95715409e-01 2.95367206e-01] [2.04632794e-01 4.36171213e-01 2.95715409e-01] [7.95367206e-01 4.36171213e-01 7.04284591e-01] [2.04632794e-01 5.63828787e-01 7.04284591e-01] [7.95367206e-01 5.63828787e-01 2.95715409e-01]] cellpar = Cell([[13.064385338979504, 4.875479843470854e-36, 0.0], [1.1636980434118588e-36, 13.064385338979504, 0.0], [0.0, 0.0, 13.064385338979504]]) forces = [[-5.36769940e-32 8.24606824e-09 3.19239180e-09] [-5.36769940e-32 -8.24606824e-09 3.19239180e-09] [ 7.34510903e-46 8.24606824e-09 -3.19239180e-09] [ 5.36769940e-32 -8.24606824e-09 -3.19239180e-09] [ 3.19239180e-09 -2.20159546e-33 8.24606824e-09] [ 3.19239180e-09 5.36769940e-32 -8.24606824e-09] [-3.19239180e-09 -1.07353988e-31 8.24606824e-09] [-3.19239180e-09 4.02577455e-32 -8.24606824e-09] [ 8.24606824e-09 3.19239180e-09 -8.05154910e-32] [-8.24606824e-09 3.19239180e-09 9.39347395e-32] [ 8.24606824e-09 -3.19239180e-09 4.36125576e-32] [-8.24606824e-09 -3.19239180e-09 8.05154910e-32] [-1.07353988e-31 8.24606824e-09 3.19239180e-09] [ 1.07353988e-31 -8.24606824e-09 3.19239180e-09] [-5.36769940e-32 8.24606824e-09 -3.19239180e-09] [ 5.36769940e-32 -8.24606824e-09 -3.19239180e-09] [ 3.19239180e-09 1.19136427e-45 8.24606824e-09] [ 3.19239180e-09 1.07353988e-31 -8.24606824e-09] [-3.19239180e-09 5.36769940e-32 8.24606824e-09] [-3.19239180e-09 -5.36769940e-32 -8.24606824e-09] [ 8.24606824e-09 3.19239180e-09 -5.36769940e-32] 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-1.00928409e-09] [ 1.00928409e-09 -1.60962803e-09 -1.99855424e-10] [ 1.00928409e-09 1.60962803e-09 1.99855424e-10] [-1.00928409e-09 1.60962803e-09 -1.99855424e-10] [-1.00928409e-09 -1.60962803e-09 1.99855424e-10] [-1.99855424e-10 1.00928409e-09 -1.60962803e-09] [ 1.99855424e-10 1.00928409e-09 1.60962803e-09] [-1.99855424e-10 -1.00928409e-09 1.60962803e-09] [ 1.99855424e-10 -1.00928409e-09 -1.60962803e-09] [ 1.60962803e-09 1.99855424e-10 -1.00928409e-09] [-1.60962803e-09 -1.99855424e-10 -1.00928409e-09] [-1.60962803e-09 1.99855424e-10 1.00928409e-09] [ 1.60962803e-09 -1.99855424e-10 1.00928409e-09] [-1.00928409e-09 1.60962803e-09 1.99855424e-10] [-1.00928409e-09 -1.60962803e-09 -1.99855424e-10] [ 1.00928409e-09 -1.60962803e-09 1.99855424e-10] [ 1.00928409e-09 1.60962803e-09 -1.99855424e-10] [ 1.99855424e-10 -1.00928409e-09 1.60962803e-09] [-1.99855424e-10 -1.00928409e-09 -1.60962803e-09] [ 1.99855424e-10 1.00928409e-09 -1.60962803e-09] [-1.99855424e-10 1.00928409e-09 1.60962803e-09] [ 1.60962803e-09 1.99855424e-10 -1.00928409e-09] [-1.60962803e-09 -1.99855424e-10 -1.00928409e-09] [-1.60962803e-09 1.99855424e-10 1.00928409e-09] [ 1.60962803e-09 -1.99855424e-10 1.00928409e-09] [-1.00928409e-09 1.60962803e-09 1.99855424e-10] [-1.00928409e-09 -1.60962803e-09 -1.99855424e-10] [ 1.00928409e-09 -1.60962803e-09 1.99855424e-10] [ 1.00928409e-09 1.60962803e-09 -1.99855424e-10] [ 1.99855424e-10 -1.00928409e-09 1.60962803e-09] [-1.99855424e-10 -1.00928409e-09 -1.60962803e-09] [ 1.99855424e-10 1.00928409e-09 -1.60962803e-09] [-1.99855424e-10 1.00928409e-09 1.60962803e-09] [ 1.60962803e-09 1.99855424e-10 -1.00928409e-09] [-1.60962803e-09 -1.99855424e-10 -1.00928409e-09] [-1.60962803e-09 1.99855424e-10 1.00928409e-09] [ 1.60962803e-09 -1.99855424e-10 1.00928409e-09] [-1.00928409e-09 1.60962803e-09 1.99855424e-10] [-1.00928409e-09 -1.60962803e-09 -1.99855424e-10] [ 1.00928409e-09 -1.60962803e-09 1.99855424e-10] [ 1.00928409e-09 1.60962803e-09 -1.99855424e-10] [ 1.99855424e-10 -1.00928409e-09 1.60962803e-09] [-1.99855424e-10 -1.00928409e-09 -1.60962803e-09] [ 1.99855424e-10 1.00928409e-09 -1.60962803e-09] [-1.99855424e-10 1.00928409e-09 1.60962803e-09] [ 1.60962803e-09 1.99855424e-10 -1.00928409e-09] [-1.60962803e-09 -1.99855424e-10 -1.00928409e-09] [-1.60962803e-09 1.99855424e-10 1.00928409e-09] [ 1.60962803e-09 -1.99855424e-10 1.00928409e-09] [-1.00928409e-09 1.60962803e-09 1.99855424e-10] [-1.00928409e-09 -1.60962803e-09 -1.99855424e-10] [ 1.00928409e-09 -1.60962803e-09 1.99855424e-10] [ 1.00928409e-09 1.60962803e-09 -1.99855424e-10] [ 1.99855424e-10 -1.00928409e-09 1.60962803e-09] [-1.99855424e-10 -1.00928409e-09 -1.60962803e-09] [ 1.99855424e-10 1.00928409e-09 -1.60962803e-09] [-1.99855424e-10 1.00928409e-09 1.60962803e-09]] stress = [-1.72576644e-10 -1.72576644e-10 -1.72576644e-10 0.00000000e+00 0.00000000e+00 -1.44435015e-34] energy per atom = -5.631909416250124 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0