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 00:24:50 1606.518406 89.062978 BFGS: 1 00:24:51 1433.201176 79.467381 BFGS: 2 00:24:52 1052.518209 66.870810 BFGS: 3 00:24:52 765.764080 62.172610 BFGS: 4 00:24:53 593.804245 115.718494 BFGS: 5 00:24:54 372.095892 102.080456 BFGS: 6 00:24:55 156.943577 88.728126 BFGS: 7 00:24:56 -21.503585 78.112376 BFGS: 8 00:24:57 -177.924053 71.270125 BFGS: 9 00:24:58 -307.606157 64.615236 BFGS: 10 00:24:59 -435.021443 57.489968 BFGS: 11 00:25:00 -563.369846 50.261193 BFGS: 12 00:25:00 -692.547162 43.044968 BFGS: 13 00:25:01 -813.423287 36.276150 BFGS: 14 00:25:02 -917.639662 30.305178 BFGS: 15 00:25:03 -1005.880930 25.011339 BFGS: 16 00:25:04 -1078.874038 20.307792 BFGS: 17 00:25:05 -1137.428502 16.126398 BFGS: 18 00:25:06 -1182.429261 12.409773 BFGS: 19 00:25:07 -1214.738368 9.115277 BFGS: 20 00:25:08 -1234.815278 6.198369 BFGS: 21 00:25:09 -1241.885940 3.498866 BFGS: 22 00:25:10 -1244.109828 2.833781 BFGS: 23 00:25:11 -1247.777921 1.834260 BFGS: 24 00:25:11 -1249.396125 1.470151 BFGS: 25 00:25:12 -1250.069313 1.246808 BFGS: 26 00:25:13 -1250.888628 1.080147 BFGS: 27 00:25:14 -1251.391679 1.131366 BFGS: 28 00:25:15 -1251.736821 1.248037 BFGS: 29 00:25:16 -1252.024127 1.356920 BFGS: 30 00:25:17 -1252.292570 1.443896 BFGS: 31 00:25:18 -1252.555479 1.512894 BFGS: 32 00:25:19 -1252.817232 1.568886 BFGS: 33 00:25:20 -1253.079019 1.615404 BFGS: 34 00:25:21 -1253.340861 1.654814 BFGS: 35 00:25:21 -1253.602380 1.688740 BFGS: 36 00:25:22 -1253.863105 1.718334 BFGS: 37 00:25:23 -1254.122595 1.744440 BFGS: 38 00:25:24 -1254.380490 1.767698 BFGS: 39 00:25:25 -1254.636516 1.788593 BFGS: 40 00:25:26 -1254.890482 1.807501 BFGS: 41 00:25:27 -1255.142270 1.824715 BFGS: 42 00:25:28 -1255.391819 1.840468 BFGS: 43 00:25:29 -1255.639113 1.854944 BFGS: 44 00:25:30 -1255.884172 1.868292 BFGS: 45 00:25:31 -1256.127040 1.880631 BFGS: 46 00:25:31 -1256.367776 1.892062 BFGS: 47 00:25:32 -1256.606453 1.902665 BFGS: 48 00:25:33 -1256.843146 1.912507 BFGS: 49 00:25:34 -1257.077936 1.921647 BFGS: 50 00:25:35 -1257.310903 1.942623 BFGS: 51 00:25:36 -1257.542127 1.973089 BFGS: 52 00:25:37 -1257.771682 2.002019 BFGS: 53 00:25:38 -1257.999643 2.029490 BFGS: 54 00:25:39 -1258.226077 2.055576 BFGS: 55 00:25:40 -1258.451052 2.080341 BFGS: 56 00:25:41 -1258.674627 2.103849 BFGS: 57 00:25:42 -1258.896860 2.126154 BFGS: 58 00:25:42 -1259.117804 2.147309 BFGS: 59 00:25:43 -1259.337510 2.167360 BFGS: 60 00:25:44 -1259.556024 2.186354 BFGS: 61 00:25:45 -1259.773389 2.204331 BFGS: 62 00:25:46 -1259.989646 2.221329 BFGS: 63 00:25:47 -1260.204833 2.237383 BFGS: 64 00:25:48 -1260.418984 2.252528 BFGS: 65 00:25:49 -1260.632132 2.266794 BFGS: 66 00:25:50 -1260.844309 2.280211 BFGS: 67 00:25:51 -1261.055543 2.292808 BFGS: 68 00:25:52 -1261.265861 2.304609 BFGS: 69 00:25:53 -1261.475288 2.315642 BFGS: 70 00:25:54 -1261.683850 2.325929 BFGS: 71 00:25:55 -1261.891567 2.335494 BFGS: 72 00:25:56 -1262.098462 2.344359 BFGS: 73 00:25:57 -1262.304555 2.352546 BFGS: 74 00:25:58 -1262.509865 2.360075 BFGS: 75 00:25:59 -1262.714411 2.366968 BFGS: 76 00:26:00 -1262.918208 2.373245 BFGS: 77 00:26:01 -1263.121274 2.378926 BFGS: 78 00:26:02 -1263.323624 2.384029 BFGS: 79 00:26:03 -1263.525273 2.388577 BFGS: 80 00:26:04 -1263.726234 2.392588 BFGS: 81 00:26:05 -1263.926521 2.396082 BFGS: 82 00:26:06 -1264.126144 2.399080 BFGS: 83 00:26:07 -1264.325117 2.401603 BFGS: 84 00:26:08 -1264.523449 2.403672 BFGS: 85 00:26:09 -1264.721149 2.405308 BFGS: 86 00:26:10 -1264.918227 2.406535 BFGS: 87 00:26:11 -1265.114689 2.407377 BFGS: 88 00:26:12 -1265.310544 2.407863 BFGS: 89 00:26:13 -1265.505794 2.408012 BFGS: 90 00:26:14 -1265.700441 2.407835 BFGS: 91 00:26:15 -1265.894486 2.407346 BFGS: 92 00:26:16 -1266.087929 2.406555 BFGS: 93 00:26:17 -1266.280769 2.405473 BFGS: 94 00:26:18 -1266.473008 2.404109 BFGS: 95 00:26:19 -1266.664644 2.402473 BFGS: 96 00:26:20 -1266.855678 2.400574 BFGS: 97 00:26:21 -1267.046109 2.398421 BFGS: 98 00:26:22 -1267.235936 2.396022 BFGS: 99 00:26:23 -1267.425161 2.393385 BFGS: 100 00:26:24 -1267.613782 2.390517 BFGS: 101 00:26:25 -1267.801798 2.387427 BFGS: 102 00:26:26 -1267.989211 2.384122 BFGS: 103 00:26:27 -1268.176020 2.380608 BFGS: 104 00:26:28 -1268.362225 2.376893 BFGS: 105 00:26:29 -1268.547825 2.372982 BFGS: 106 00:26:30 -1268.732822 2.368883 BFGS: 107 00:26:31 -1268.917214 2.364601 BFGS: 108 00:26:32 -1269.101003 2.360143 BFGS: 109 00:26:32 -1269.284188 2.355514 BFGS: 110 00:26:33 -1269.466770 2.350721 BFGS: 111 00:26:34 -1269.648749 2.345768 BFGS: 112 00:26:35 -1269.830126 2.340661 BFGS: 113 00:26:36 -1270.010900 2.335407 BFGS: 114 00:26:37 -1270.191073 2.330008 BFGS: 115 00:26:38 -1270.370644 2.324471 BFGS: 116 00:26:39 -1270.549616 2.318798 BFGS: 117 00:26:40 -1270.727987 2.312991 BFGS: 118 00:26:41 -1270.905759 2.307055 BFGS: 119 00:26:42 -1271.082933 2.300990 BFGS: 120 00:26:43 -1271.259509 2.294802 BFGS: 121 00:26:44 -1271.435489 2.288490 BFGS: 122 00:26:45 -1271.610872 2.282060 BFGS: 123 00:26:46 -1271.785661 2.275512 BFGS: 124 00:26:46 -1271.959857 2.268850 BFGS: 125 00:26:47 -1272.133460 2.262076 BFGS: 126 00:26:48 -1272.306472 2.255192 BFGS: 127 00:26:49 -1272.478894 2.248201 BFGS: 128 00:26:50 -1272.650728 2.241105 BFGS: 129 00:26:51 -1272.821975 2.233906 BFGS: 130 00:26:52 -1272.992636 2.226607 BFGS: 131 00:26:53 -1273.162713 2.219210 BFGS: 132 00:26:54 -1273.332207 2.211717 BFGS: 133 00:26:55 -1273.501121 2.204131 BFGS: 134 00:26:56 -1273.669455 2.196452 BFGS: 135 00:26:57 -1273.837211 2.188684 BFGS: 136 00:26:58 -1274.004391 2.180828 BFGS: 137 00:26:59 -1274.170997 2.172886 BFGS: 138 00:27:00 -1274.337030 2.164860 BFGS: 139 00:27:00 -1274.502492 2.156753 BFGS: 140 00:27:01 -1274.667384 2.148566 BFGS: 141 00:27:02 -1274.831710 2.140300 BFGS: 142 00:27:03 -1274.995470 2.131959 BFGS: 143 00:27:04 -1275.158666 2.123543 BFGS: 144 00:27:05 -1275.321300 2.115054 BFGS: 145 00:27:06 -1275.483375 2.106494 BFGS: 146 00:27:07 -1275.644892 2.097865 BFGS: 147 00:27:08 -1275.805852 2.089169 BFGS: 148 00:27:09 -1275.966258 2.080407 BFGS: 149 00:27:10 -1276.126113 2.071580 BFGS: 150 00:27:11 -1276.285417 2.062691 BFGS: 151 00:27:12 -1276.444173 2.053742 BFGS: 152 00:27:13 -1276.602383 2.044732 BFGS: 153 00:27:14 -1276.760049 2.035665 BFGS: 154 00:27:15 -1276.917173 2.026542 BFGS: 155 00:27:15 -1277.073758 2.017364 BFGS: 156 00:27:16 -1277.229805 2.008133 BFGS: 157 00:27:17 -1277.385316 1.998851 BFGS: 158 00:27:18 -1277.540294 1.989518 BFGS: 159 00:27:19 -1277.694741 1.980136 BFGS: 160 00:27:20 -1277.848659 1.970708 BFGS: 161 00:27:21 -1278.002050 1.961233 BFGS: 162 00:27:22 -1278.154917 1.951715 BFGS: 163 00:27:23 -1278.307261 1.942153 BFGS: 164 00:27:24 -1278.459086 1.932551 BFGS: 165 00:27:25 -1278.610393 1.922908 BFGS: 166 00:27:26 -1278.761185 1.913227 BFGS: 167 00:27:27 -1278.911464 1.903508 BFGS: 168 00:27:28 -1279.061232 1.893754 BFGS: 169 00:27:29 -1279.210492 1.883965 BFGS: 170 00:27:29 -1279.359247 1.874144 BFGS: 171 00:27:30 -1279.507498 1.864291 BFGS: 172 00:27:31 -1279.655248 1.854407 BFGS: 173 00:27:32 -1279.802501 1.844495 BFGS: 174 00:27:33 -1279.949257 1.834555 BFGS: 175 00:27:34 -1280.095520 1.824589 BFGS: 176 00:27:35 -1280.241293 1.814599 BFGS: 177 00:27:36 -1280.386578 1.804584 BFGS: 178 00:27:37 -1280.531377 1.794548 BFGS: 179 00:27:38 -1280.675693 1.784491 BFGS: 180 00:27:39 -1280.819530 1.774415 BFGS: 181 00:27:40 -1280.962889 1.764320 BFGS: 182 00:27:41 -1281.105774 1.754209 BFGS: 183 00:27:42 -1281.248186 1.744083 BFGS: 184 00:27:43 -1281.390130 1.733942 BFGS: 185 00:27:44 -1281.531607 1.723789 BFGS: 186 00:27:45 -1281.672621 1.713624 BFGS: 187 00:27:46 -1281.813174 1.703450 BFGS: 188 00:27:47 -1281.953270 1.693266 BFGS: 189 00:27:48 -1282.092911 1.683076 BFGS: 190 00:27:49 -1282.232100 1.672879 BFGS: 191 00:27:50 -1282.370840 1.662677 BFGS: 192 00:27:51 -1282.509134 1.652473 BFGS: 193 00:27:52 -1282.646985 1.642266 BFGS: 194 00:27:53 -1282.784396 1.632058 BFGS: 195 00:27:54 -1282.921371 1.621852 BFGS: 196 00:27:55 -1283.057911 1.611647 BFGS: 197 00:27:56 -1283.194021 1.601445 BFGS: 198 00:27:57 -1283.329704 1.591248 BFGS: 199 00:27:58 -1283.464962 1.581058 BFGS: 200 00:27:59 -1283.599799 1.570874 BFGS: 201 00:28:00 -1283.734217 1.560699 BFGS: 202 00:28:02 -1283.868221 1.550534 BFGS: 203 00:28:03 -1284.001813 1.540381 BFGS: 204 00:28:04 -1284.134997 1.530240 BFGS: 205 00:28:05 -1284.267775 1.520114 BFGS: 206 00:28:06 -1284.400151 1.510002 BFGS: 207 00:28:07 -1284.532129 1.499908 BFGS: 208 00:28:08 -1284.663711 1.489831 BFGS: 209 00:28:09 -1284.794901 1.479774 BFGS: 210 00:28:10 -1284.925702 1.469738 BFGS: 211 00:28:11 -1285.056117 1.459723 BFGS: 212 00:28:12 -1285.186150 1.449732 BFGS: 213 00:28:13 -1285.315804 1.439766 BFGS: 214 00:28:14 -1285.445082 1.429826 BFGS: 215 00:28:15 -1285.573987 1.419913 BFGS: 216 00:28:16 -1285.702524 1.410029 BFGS: 217 00:28:17 -1285.830694 1.400175 BFGS: 218 00:28:18 -1285.958502 1.390352 BFGS: 219 00:28:19 -1286.085951 1.380562 BFGS: 220 00:28:20 -1286.213044 1.370806 BFGS: 221 00:28:21 -1286.339783 1.361085 BFGS: 222 00:28:22 -1286.466174 1.351401 BFGS: 223 00:28:23 -1286.592218 1.341754 BFGS: 224 00:28:24 -1286.717919 1.332147 BFGS: 225 00:28:25 -1286.843281 1.322580 BFGS: 226 00:28:26 -1286.968305 1.313054 BFGS: 227 00:28:28 -1287.092997 1.303572 BFGS: 228 00:28:29 -1287.217358 1.294134 BFGS: 229 00:28:30 -1287.341392 1.284741 BFGS: 230 00:28:31 -1287.465102 1.275394 BFGS: 231 00:28:32 -1287.588491 1.266096 BFGS: 232 00:28:33 -1287.711562 1.256846 BFGS: 233 00:28:34 -1287.834319 1.247647 BFGS: 234 00:28:35 -1287.956763 1.238499 BFGS: 235 00:28:36 -1288.078899 1.229403 BFGS: 236 00:28:37 -1288.200730 1.220361 BFGS: 237 00:28:38 -1288.322257 1.211374 BFGS: 238 00:28:39 -1288.443484 1.202443 BFGS: 239 00:28:40 -1288.564415 1.193569 BFGS: 240 00:28:41 -1288.685051 1.184752 BFGS: 241 00:28:42 -1288.805395 1.175995 BFGS: 242 00:28:43 -1288.925451 1.167298 BFGS: 243 00:28:45 -1289.045220 1.158662 BFGS: 244 00:28:46 -1289.164707 1.150089 BFGS: 245 00:28:47 -1289.283913 1.141578 BFGS: 246 00:28:48 -1289.402840 1.133131 BFGS: 247 00:28:49 -1289.521493 1.124749 BFGS: 248 00:28:50 -1289.639872 1.116433 BFGS: 249 00:28:51 -1289.757981 1.108184 BFGS: 250 00:28:52 -1289.875822 1.100002 BFGS: 251 00:28:53 -1289.993398 1.091889 BFGS: 252 00:28:54 -1290.110710 1.083844 BFGS: 253 00:28:55 -1290.227762 1.075869 BFGS: 254 00:28:56 -1290.344555 1.067965 BFGS: 255 00:28:57 -1290.461093 1.060133 BFGS: 256 00:28:58 -1290.577376 1.052372 BFGS: 257 00:28:59 -1290.693408 1.044683 BFGS: 258 00:29:00 -1290.809190 1.037068 BFGS: 259 00:29:01 -1290.924726 1.029526 BFGS: 260 00:29:02 -1291.040016 1.022059 BFGS: 261 00:29:03 -1291.155063 1.014666 BFGS: 262 00:29:04 -1291.269870 1.007349 BFGS: 263 00:29:06 -1291.384437 1.000107 BFGS: 264 00:29:07 -1291.498768 0.992941 BFGS: 265 00:29:08 -1291.612864 0.985852 BFGS: 266 00:29:09 -1291.726728 0.978839 BFGS: 267 00:29:10 -1291.840360 0.971903 BFGS: 268 00:29:11 -1291.953764 0.965045 BFGS: 269 00:29:12 -1292.066941 0.958264 BFGS: 270 00:29:13 -1292.179894 0.951561 BFGS: 271 00:29:14 -1292.292623 0.944936 BFGS: 272 00:29:15 -1292.405131 0.938388 BFGS: 273 00:29:16 -1292.517420 0.931919 BFGS: 274 00:29:17 -1292.629492 0.925528 BFGS: 275 00:29:19 -1292.741348 0.919215 BFGS: 276 00:29:20 -1292.852991 0.912981 BFGS: 277 00:29:21 -1292.964423 0.906824 BFGS: 278 00:29:22 -1293.075645 0.900746 BFGS: 279 00:29:23 -1293.186659 0.894746 BFGS: 280 00:29:24 -1293.297467 0.888823 BFGS: 281 00:29:25 -1293.408072 0.882978 BFGS: 282 00:29:26 -1293.518475 0.877211 BFGS: 283 00:29:27 -1293.628677 0.871522 BFGS: 284 00:29:28 -1293.738682 0.865909 BFGS: 285 00:29:30 -1293.848491 0.860373 BFGS: 286 00:29:31 -1293.958105 0.854914 BFGS: 287 00:29:32 -1294.067528 0.849531 BFGS: 288 00:29:33 -1294.176761 0.844224 BFGS: 289 00:29:34 -1294.285806 0.842978 BFGS: 290 00:29:34 -1294.394665 0.843756 BFGS: 291 00:29:35 -1294.503340 0.844532 BFGS: 292 00:29:36 -1294.611834 0.845306 BFGS: 293 00:29:37 -1294.720149 0.846077 BFGS: 294 00:29:38 -1294.828286 0.846845 BFGS: 295 00:29:40 -1294.936249 0.847610 BFGS: 296 00:29:41 -1295.044039 0.848372 BFGS: 297 00:29:42 -1295.151659 0.849131 BFGS: 298 00:29:43 -1295.259112 0.849886 BFGS: 299 00:29:44 -1295.366398 0.850638 BFGS: 300 00:29:45 -1295.473522 0.851386 BFGS: 301 00:29:46 -1295.580486 0.852130 BFGS: 302 00:29:47 -1295.687291 0.852871 BFGS: 303 00:29:48 -1295.793942 0.853608 BFGS: 304 00:29:48 -1295.900439 0.854341 BFGS: 305 00:29:49 -1296.006787 0.855070 BFGS: 306 00:29:50 -1296.112987 0.855795 BFGS: 307 00:29:51 -1296.219042 0.856516 BFGS: 308 00:29:52 -1296.324956 0.857234 BFGS: 309 00:29:53 -1296.430732 0.857947 BFGS: 310 00:29:54 -1296.536371 0.858657 BFGS: 311 00:29:55 -1296.641878 0.859363 BFGS: 312 00:29:56 -1296.747254 0.860066 BFGS: 313 00:29:57 -1296.852504 0.860765 BFGS: 314 00:29:58 -1296.957631 0.861461 BFGS: 315 00:29:59 -1297.062637 0.862154 BFGS: 316 00:30:00 -1297.167526 0.862843 BFGS: 317 00:30:01 -1297.272301 0.863530 BFGS: 318 00:30:02 -1297.376966 0.864214 BFGS: 319 00:30:03 -1297.481524 0.864896 BFGS: 320 00:30:03 -1297.585979 0.865575 BFGS: 321 00:30:04 -1297.690334 0.866252 BFGS: 322 00:30:05 -1297.794593 0.866928 BFGS: 323 00:30:06 -1297.898759 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0.471269 BFGS: 689 00:35:53 -1349.899512 0.476599 BFGS: 690 00:35:54 -1349.908059 0.478245 BFGS: 691 00:35:55 -1349.954539 0.480109 BFGS: 692 00:35:56 -1350.013148 0.475627 BFGS: 693 00:35:57 -1350.071818 0.468558 BFGS: 694 00:35:58 -1350.132450 0.460255 BFGS: 695 00:35:59 -1350.194642 0.451215 BFGS: 696 00:36:00 -1350.257852 0.441677 BFGS: 697 00:36:01 -1350.321600 0.431772 BFGS: 698 00:36:02 -1350.385477 0.421583 BFGS: 699 00:36:03 -1350.449130 0.411168 BFGS: 700 00:36:04 -1350.512255 0.400568 BFGS: 701 00:36:05 -1350.574592 0.389814 BFGS: 702 00:36:06 -1350.635921 0.378930 BFGS: 703 00:36:07 -1350.696059 0.367934 BFGS: 704 00:36:08 -1350.754855 0.356843 BFGS: 705 00:36:09 -1350.812185 0.345666 BFGS: 706 00:36:10 -1350.867950 0.334414 BFGS: 707 00:36:11 -1350.922069 0.323093 BFGS: 708 00:36:12 -1350.974477 0.311708 BFGS: 709 00:36:13 -1351.025122 0.300265 BFGS: 710 00:36:14 -1351.073962 0.288767 BFGS: 711 00:36:15 -1351.120961 0.277216 BFGS: 712 00:36:16 -1351.166094 0.265614 BFGS: 713 00:36:18 -1351.209334 0.253963 BFGS: 714 00:36:19 -1351.250665 0.242265 BFGS: 715 00:36:19 -1351.290067 0.230519 BFGS: 716 00:36:20 -1351.327528 0.218728 BFGS: 717 00:36:21 -1351.363033 0.206891 BFGS: 718 00:36:23 -1351.396572 0.195009 BFGS: 719 00:36:24 -1351.428133 0.183082 BFGS: 720 00:36:25 -1351.457706 0.171111 BFGS: 721 00:36:26 -1351.485283 0.159096 BFGS: 722 00:36:27 -1351.510854 0.147036 BFGS: 723 00:36:27 -1351.534410 0.134933 BFGS: 724 00:36:28 -1351.555944 0.122785 BFGS: 725 00:36:29 -1351.575446 0.110593 BFGS: 726 00:36:30 -1351.592909 0.098357 BFGS: 727 00:36:31 -1351.608325 0.086077 BFGS: 728 00:36:32 -1351.621685 0.073753 BFGS: 729 00:36:33 -1351.632983 0.061385 BFGS: 730 00:36:34 -1351.642209 0.048973 BFGS: 731 00:36:35 -1351.649357 0.036516 BFGS: 732 00:36:36 -1351.654419 0.024014 BFGS: 733 00:36:37 -1351.657386 0.011468 BFGS: 734 00:36:38 -1351.658260 0.000056 BFGS: 735 00:36:39 -1351.658260 0.000009 BFGS: 736 00:36:40 -1351.658260 0.000002 BFGS: 737 00:36:41 -1351.658260 0.000000 BFGS: 738 00:36:42 -1351.658260 0.000000 BFGS: 739 00:36:43 -1351.658260 0.000000 BFGS: 740 00:36:44 -1351.658260 0.000000 BFGS: 741 00:36:45 -1351.658260 0.000000 BFGS: 742 00:36:46 -1351.658260 0.000000 BFGS: 743 00:36:47 -1351.658260 0.000000 BFGS: 744 00:36:48 -1351.658260 0.000000 BFGS: 745 00:36:49 -1351.658260 0.000000 BFGS: 746 00:36:50 -1351.658260 0.000000 BFGS: 747 00:36:51 -1351.658260 0.000000 BFGS: 748 00:36:52 -1351.658260 0.000000 Minimization converged after 748 steps. Maximum force component: 6.262285099364589e-09 eV/Angstrom Maximum stress component: 5.324746473593345e-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', '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] [1.55429893e-32 6.89770257e-02 3.75327512e-01] [2.71485891e-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 1.59178368e-32] [9.31022974e-01 3.75327512e-01 2.71534313e-32] [0.00000000e+00 5.68977026e-01 1.24672488e-01] 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1.03999176e-31 -1.78648311e-09] [ 3.04413511e-09 4.08328018e-46 1.78648311e-09] [ 3.04413511e-09 6.70962425e-33 -1.78648311e-09] [ 1.78648311e-09 -3.04413511e-09 -1.07353988e-31] [-1.78648311e-09 -3.04413511e-09 1.07353988e-31] [ 1.78648311e-09 3.04413511e-09 0.00000000e+00] [-1.78648311e-09 3.04413511e-09 0.00000000e+00] [ 4.14960527e-09 6.26228510e-09 5.67910401e-09] [-4.14960527e-09 -6.26228510e-09 5.67910401e-09] [-4.14960527e-09 6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 -6.26228510e-09 -5.67910401e-09] [ 5.67910401e-09 4.14960527e-09 6.26228510e-09] [ 5.67910401e-09 -4.14960527e-09 -6.26228510e-09] [-5.67910401e-09 -4.14960527e-09 6.26228510e-09] [-5.67910401e-09 4.14960527e-09 -6.26228510e-09] [ 6.26228510e-09 5.67910401e-09 4.14960527e-09] [-6.26228510e-09 5.67910401e-09 -4.14960527e-09] [ 6.26228510e-09 -5.67910401e-09 -4.14960527e-09] [-6.26228510e-09 -5.67910401e-09 4.14960527e-09] [ 4.14960527e-09 6.26228510e-09 5.67910401e-09] [-4.14960527e-09 -6.26228510e-09 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6.26228510e-09 -5.67910401e-09 -4.14960527e-09] [-6.26228510e-09 -5.67910401e-09 4.14960527e-09] [ 4.14960527e-09 6.26228510e-09 5.67910401e-09] [-4.14960527e-09 -6.26228510e-09 5.67910401e-09] [-4.14960527e-09 6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 -6.26228510e-09 -5.67910401e-09] [ 5.67910401e-09 4.14960527e-09 6.26228510e-09] [ 5.67910401e-09 -4.14960527e-09 -6.26228510e-09] [-5.67910401e-09 -4.14960527e-09 6.26228510e-09] [-5.67910401e-09 4.14960527e-09 -6.26228510e-09] [ 6.26228510e-09 5.67910401e-09 4.14960527e-09] [-6.26228510e-09 5.67910401e-09 -4.14960527e-09] [ 6.26228510e-09 -5.67910401e-09 -4.14960527e-09] [-6.26228510e-09 -5.67910401e-09 4.14960527e-09] [-4.14960527e-09 -6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 -6.26228510e-09 5.67910401e-09] [-4.14960527e-09 6.26228510e-09 5.67910401e-09] [-5.67910401e-09 -4.14960527e-09 -6.26228510e-09] [-5.67910401e-09 4.14960527e-09 6.26228510e-09] [ 5.67910401e-09 4.14960527e-09 -6.26228510e-09] [ 5.67910401e-09 -4.14960527e-09 6.26228510e-09] [-6.26228510e-09 -5.67910401e-09 -4.14960527e-09] [ 6.26228510e-09 -5.67910401e-09 4.14960527e-09] [-6.26228510e-09 5.67910401e-09 4.14960527e-09] [ 6.26228510e-09 5.67910401e-09 -4.14960527e-09] [-4.14960527e-09 -6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 -6.26228510e-09 5.67910401e-09] [-4.14960527e-09 6.26228510e-09 5.67910401e-09] [-5.67910401e-09 -4.14960527e-09 -6.26228510e-09] [-5.67910401e-09 4.14960527e-09 6.26228510e-09] [ 5.67910401e-09 4.14960527e-09 -6.26228510e-09] [ 5.67910401e-09 -4.14960527e-09 6.26228510e-09] [-6.26228510e-09 -5.67910401e-09 -4.14960527e-09] [ 6.26228510e-09 -5.67910401e-09 4.14960527e-09] [-6.26228510e-09 5.67910401e-09 4.14960527e-09] [ 6.26228510e-09 5.67910401e-09 -4.14960527e-09] [-4.14960527e-09 -6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 -6.26228510e-09 5.67910401e-09] [-4.14960527e-09 6.26228510e-09 5.67910401e-09] [-5.67910401e-09 -4.14960527e-09 -6.26228510e-09] [-5.67910401e-09 4.14960527e-09 6.26228510e-09] [ 5.67910401e-09 4.14960527e-09 -6.26228510e-09] [ 5.67910401e-09 -4.14960527e-09 6.26228510e-09] [-6.26228510e-09 -5.67910401e-09 -4.14960527e-09] [ 6.26228510e-09 -5.67910401e-09 4.14960527e-09] [-6.26228510e-09 5.67910401e-09 4.14960527e-09] [ 6.26228510e-09 5.67910401e-09 -4.14960527e-09] [-4.14960527e-09 -6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 -6.26228510e-09 5.67910401e-09] [-4.14960527e-09 6.26228510e-09 5.67910401e-09] [-5.67910401e-09 -4.14960527e-09 -6.26228510e-09] [-5.67910401e-09 4.14960527e-09 6.26228510e-09] [ 5.67910401e-09 4.14960527e-09 -6.26228510e-09] [ 5.67910401e-09 -4.14960527e-09 6.26228510e-09] [-6.26228510e-09 -5.67910401e-09 -4.14960527e-09] [ 6.26228510e-09 -5.67910401e-09 4.14960527e-09] [-6.26228510e-09 5.67910401e-09 4.14960527e-09] [ 6.26228510e-09 5.67910401e-09 -4.14960527e-09] [-5.59053229e-09 6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 -6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 6.17020110e-09 1.03224368e-09] [-5.59053229e-09 -6.17020110e-09 1.03224368e-09] [-1.03224368e-09 -5.59053229e-09 6.17020110e-09] [-1.03224368e-09 5.59053229e-09 -6.17020110e-09] [ 1.03224368e-09 5.59053229e-09 6.17020110e-09] [ 1.03224368e-09 -5.59053229e-09 -6.17020110e-09] [ 6.17020110e-09 -1.03224368e-09 -5.59053229e-09] [-6.17020110e-09 -1.03224368e-09 5.59053229e-09] [ 6.17020110e-09 1.03224368e-09 5.59053229e-09] [-6.17020110e-09 1.03224368e-09 -5.59053229e-09] [-5.59053229e-09 6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 -6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 6.17020110e-09 1.03224368e-09] [-5.59053229e-09 -6.17020110e-09 1.03224368e-09] [-1.03224368e-09 -5.59053229e-09 6.17020110e-09] [-1.03224368e-09 5.59053229e-09 -6.17020110e-09] [ 1.03224368e-09 5.59053229e-09 6.17020110e-09] [ 1.03224368e-09 -5.59053229e-09 -6.17020110e-09] [ 6.17020110e-09 -1.03224368e-09 -5.59053229e-09] [-6.17020110e-09 -1.03224368e-09 5.59053229e-09] [ 6.17020110e-09 1.03224368e-09 5.59053229e-09] [-6.17020110e-09 1.03224368e-09 -5.59053229e-09] [-5.59053229e-09 6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 -6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 6.17020110e-09 1.03224368e-09] [-5.59053229e-09 -6.17020110e-09 1.03224368e-09] [-1.03224368e-09 -5.59053229e-09 6.17020110e-09] [-1.03224368e-09 5.59053229e-09 -6.17020110e-09] [ 1.03224368e-09 5.59053229e-09 6.17020110e-09] [ 1.03224368e-09 -5.59053229e-09 -6.17020110e-09] [ 6.17020110e-09 -1.03224368e-09 -5.59053229e-09] [-6.17020110e-09 -1.03224368e-09 5.59053229e-09] [ 6.17020110e-09 1.03224368e-09 5.59053229e-09] [-6.17020110e-09 1.03224368e-09 -5.59053229e-09] [-5.59053229e-09 6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 -6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 6.17020110e-09 1.03224368e-09] [-5.59053229e-09 -6.17020110e-09 1.03224368e-09] [-1.03224368e-09 -5.59053229e-09 6.17020110e-09] [-1.03224368e-09 5.59053229e-09 -6.17020110e-09] [ 1.03224368e-09 5.59053229e-09 6.17020110e-09] [ 1.03224368e-09 -5.59053229e-09 -6.17020110e-09] [ 6.17020110e-09 -1.03224368e-09 -5.59053229e-09] [-6.17020110e-09 -1.03224368e-09 5.59053229e-09] [ 6.17020110e-09 1.03224368e-09 5.59053229e-09] [-6.17020110e-09 1.03224368e-09 -5.59053229e-09] [ 5.59053229e-09 -6.17020110e-09 1.03224368e-09] [-5.59053229e-09 6.17020110e-09 1.03224368e-09] [-5.59053229e-09 -6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 6.17020110e-09 -1.03224368e-09] [ 1.03224368e-09 5.59053229e-09 -6.17020110e-09] [ 1.03224368e-09 -5.59053229e-09 6.17020110e-09] [-1.03224368e-09 -5.59053229e-09 -6.17020110e-09] [-1.03224368e-09 5.59053229e-09 6.17020110e-09] [-6.17020110e-09 1.03224368e-09 5.59053229e-09] [ 6.17020110e-09 1.03224368e-09 -5.59053229e-09] [-6.17020110e-09 -1.03224368e-09 -5.59053229e-09] [ 6.17020110e-09 -1.03224368e-09 5.59053229e-09] [ 5.59053229e-09 -6.17020110e-09 1.03224368e-09] [-5.59053229e-09 6.17020110e-09 1.03224368e-09] [-5.59053229e-09 -6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 6.17020110e-09 -1.03224368e-09] [ 1.03224368e-09 5.59053229e-09 -6.17020110e-09] [ 1.03224368e-09 -5.59053229e-09 6.17020110e-09] [-1.03224368e-09 -5.59053229e-09 -6.17020110e-09] [-1.03224368e-09 5.59053229e-09 6.17020110e-09] [-6.17020110e-09 1.03224368e-09 5.59053229e-09] [ 6.17020110e-09 1.03224368e-09 -5.59053229e-09] [-6.17020110e-09 -1.03224368e-09 -5.59053229e-09] [ 6.17020110e-09 -1.03224368e-09 5.59053229e-09] [ 5.59053229e-09 -6.17020110e-09 1.03224368e-09] [-5.59053229e-09 6.17020110e-09 1.03224368e-09] [-5.59053229e-09 -6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 6.17020110e-09 -1.03224368e-09] [ 1.03224368e-09 5.59053229e-09 -6.17020110e-09] [ 1.03224368e-09 -5.59053229e-09 6.17020110e-09] [-1.03224368e-09 -5.59053229e-09 -6.17020110e-09] [-1.03224368e-09 5.59053229e-09 6.17020110e-09] [-6.17020110e-09 1.03224368e-09 5.59053229e-09] [ 6.17020110e-09 1.03224368e-09 -5.59053229e-09] [-6.17020110e-09 -1.03224368e-09 -5.59053229e-09] [ 6.17020110e-09 -1.03224368e-09 5.59053229e-09] [ 5.59053229e-09 -6.17020110e-09 1.03224368e-09] [-5.59053229e-09 6.17020110e-09 1.03224368e-09] [-5.59053229e-09 -6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 6.17020110e-09 -1.03224368e-09] [ 1.03224368e-09 5.59053229e-09 -6.17020110e-09] [ 1.03224368e-09 -5.59053229e-09 6.17020110e-09] [-1.03224368e-09 -5.59053229e-09 -6.17020110e-09] [-1.03224368e-09 5.59053229e-09 6.17020110e-09] [-6.17020110e-09 1.03224368e-09 5.59053229e-09] [ 6.17020110e-09 1.03224368e-09 -5.59053229e-09] [-6.17020110e-09 -1.03224368e-09 -5.59053229e-09] [ 6.17020110e-09 -1.03224368e-09 5.59053229e-09]] stress = [-5.32474647e-11 -5.32474647e-11 -5.32474647e-11 0.00000000e+00 0.00000000e+00 -1.90056769e-63] energy per atom = -5.631909416250156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0