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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 ==== 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 17:35:15 -939.841914 5.204742 BFGS: 1 17:35:16 -980.467932 5.005884 BFGS: 2 17:35:18 -1019.561779 4.418546 BFGS: 3 17:35:20 -1052.414010 3.897657 BFGS: 4 17:35:21 -1079.750123 3.369242 BFGS: 5 17:35:23 -1102.450730 2.949058 BFGS: 6 17:35:25 -1121.145151 2.484229 BFGS: 7 17:35:26 -1136.470579 2.115738 BFGS: 8 17:35:28 -1148.875284 1.714761 BFGS: 9 17:35:29 -1158.777402 1.381187 BFGS: 10 17:35:31 -1166.510698 1.044920 BFGS: 11 17:35:32 -1172.340476 0.743621 BFGS: 12 17:35:33 -1176.513516 0.464726 BFGS: 13 17:35:35 -1179.260262 0.558830 BFGS: 14 17:35:36 -1180.850362 0.760852 BFGS: 15 17:35:38 -1181.583435 0.912201 BFGS: 16 17:35:39 -1182.172609 1.026257 BFGS: 17 17:35:41 -1183.016932 1.149496 BFGS: 18 17:35:43 -1183.863906 1.247984 BFGS: 19 17:35:44 -1184.745470 1.336408 BFGS: 20 17:35:46 -1185.741446 1.408399 BFGS: 21 17:35:47 -1186.852443 1.464653 BFGS: 22 17:35:50 -1188.015868 1.506690 BFGS: 23 17:35:51 -1189.075740 1.533063 BFGS: 24 17:35:53 -1189.789354 1.536108 BFGS: 25 17:35:54 -1190.276106 1.521390 BFGS: 26 17:35:56 -1190.875096 1.504619 BFGS: 27 17:35:58 -1191.487521 1.488853 BFGS: 28 17:35:59 -1192.006793 1.473082 BFGS: 29 17:36:01 -1192.450543 1.457297 BFGS: 30 17:36:02 -1192.839390 1.441656 BFGS: 31 17:36:04 -1193.185946 1.426302 BFGS: 32 17:36:07 -1193.498619 1.411375 BFGS: 33 17:36:09 -1193.783822 1.397004 BFGS: 34 17:36:10 -1194.046986 1.383302 BFGS: 35 17:36:12 -1194.292922 1.370353 BFGS: 36 17:36:13 -1194.525862 1.358203 BFGS: 37 17:36:15 -1194.749394 1.346864 BFGS: 38 17:36:16 -1194.966423 1.336314 BFGS: 39 17:36:18 -1195.179192 1.326508 BFGS: 40 17:36:19 -1195.389367 1.317387 BFGS: 41 17:36:21 -1195.598136 1.308886 BFGS: 42 17:36:23 -1195.806328 1.300939 BFGS: 43 17:36:24 -1196.014497 1.293482 BFGS: 44 17:36:26 -1196.223009 1.286459 BFGS: 45 17:36:27 -1196.432093 1.279815 BFGS: 46 17:36:29 -1196.641891 1.273505 BFGS: 47 17:36:30 -1196.852481 1.267487 BFGS: 48 17:36:32 -1197.063903 1.261725 BFGS: 49 17:36:34 -1197.276171 1.256186 BFGS: 50 17:36:36 -1197.489285 1.250842 BFGS: 51 17:36:38 -1197.703234 1.245669 BFGS: 52 17:36:39 -1197.918004 1.240643 BFGS: 53 17:36:40 -1198.133575 1.235747 BFGS: 54 17:36:42 -1198.349929 1.230963 BFGS: 55 17:36:43 -1198.567042 1.226274 BFGS: 56 17:36:45 -1198.784892 1.221669 BFGS: 57 17:36:47 -1199.003449 1.217133 BFGS: 58 17:36:48 -1199.222681 1.212656 BFGS: 59 17:36:49 -1199.442547 1.208228 BFGS: 60 17:36:51 -1199.662991 1.203840 BFGS: 61 17:36:52 -1199.883942 1.199483 BFGS: 62 17:36:53 -1200.105298 1.195149 BFGS: 63 17:36:54 -1200.326897 1.190832 BFGS: 64 17:36:55 -1200.546838 1.186553 BFGS: 65 17:36:56 -1200.750279 1.182484 BFGS: 66 17:36:58 -1201.068165 1.180256 BFGS: 67 17:36:59 -1201.391979 1.177957 BFGS: 68 17:37:01 -1201.800628 1.177263 BFGS: 69 17:37:03 -1202.265223 1.177102 BFGS: 70 17:37:05 -1202.735982 1.177837 BFGS: 71 17:37:06 -1203.219529 1.178251 BFGS: 72 17:37:08 -1203.607404 1.177142 BFGS: 73 17:37:10 -1204.223400 1.180287 BFGS: 74 17:37:11 -1204.866579 1.183456 BFGS: 75 17:37:13 -1205.571581 1.187408 BFGS: 76 17:37:15 -1206.336293 1.192011 BFGS: 77 17:37:18 -1207.166694 1.197280 BFGS: 78 17:37:19 -1208.067335 1.203192 BFGS: 79 17:37:22 -1209.042992 1.209719 BFGS: 80 17:37:24 -1210.098300 1.216827 BFGS: 81 17:37:25 -1211.237844 1.224477 BFGS: 82 17:37:27 -1212.466164 1.232628 BFGS: 83 17:37:29 -1213.787817 1.241241 BFGS: 84 17:37:30 -1215.207529 1.250281 BFGS: 85 17:37:32 -1216.730287 1.259721 BFGS: 86 17:37:34 -1218.361527 1.269537 BFGS: 87 17:37:36 -1220.106918 1.279709 BFGS: 88 17:37:39 -1221.971804 1.290199 BFGS: 89 17:37:40 -1223.958096 1.300889 BFGS: 90 17:37:42 -1226.058613 1.311169 BFGS: 91 17:37:44 -1228.089754 1.321528 BFGS: 92 17:37:45 -1230.115472 1.332206 BFGS: 93 17:37:46 -1231.932337 1.342171 BFGS: 94 17:37:48 -1233.623619 1.351505 BFGS: 95 17:37:50 -1235.082179 1.359629 BFGS: 96 17:37:51 -1236.397178 1.366726 BFGS: 97 17:37:54 -1237.528265 1.372683 BFGS: 98 17:37:56 -1238.546962 1.377670 BFGS: 99 17:38:00 -1239.437921 1.381789 BFGS: 100 17:38:02 -1240.250482 1.385123 BFGS: 101 17:38:04 -1240.976257 1.387845 BFGS: 102 17:38:06 -1241.648594 1.389953 BFGS: 103 17:38:08 -1242.260675 1.391641 BFGS: 104 17:38:10 -1242.835983 1.392844 BFGS: 105 17:38:11 -1243.367879 1.393762 BFGS: 106 17:38:13 -1243.874020 1.394285 BFGS: 107 17:38:14 -1244.347568 1.394620 BFGS: 108 17:38:16 -1244.802783 1.394621 BFGS: 109 17:38:18 -1245.232507 1.394504 BFGS: 110 17:38:20 -1245.649044 1.394093 BFGS: 111 17:38:21 -1246.044866 1.393619 BFGS: 112 17:38:22 -1246.431178 1.392876 BFGS: 113 17:38:24 -1246.800071 1.392115 BFGS: 114 17:38:26 -1247.162146 1.391101 BFGS: 115 17:38:28 -1247.509157 1.390104 BFGS: 116 17:38:30 -1247.851335 1.388864 BFGS: 117 17:38:31 -1248.180221 1.387670 BFGS: 118 17:38:33 -1248.505708 1.386242 BFGS: 119 17:38:35 -1248.819353 1.384881 BFGS: 120 17:38:37 -1249.130563 1.383297 BFGS: 121 17:38:39 -1249.431228 1.381790 BFGS: 122 17:38:42 -1249.730024 1.380077 BFGS: 123 17:38:43 -1250.019504 1.378443 BFGS: 124 17:38:45 -1250.307372 1.376623 BFGS: 125 17:38:46 -1250.587103 1.374878 BFGS: 126 17:38:48 -1250.865275 1.372969 BFGS: 127 17:38:50 -1251.136407 1.371126 BFGS: 128 17:38:52 -1251.405931 1.369143 BFGS: 129 17:38:54 -1251.669397 1.367216 BFGS: 130 17:38:56 -1251.931178 1.365172 BFGS: 131 17:38:58 -1252.187750 1.363171 BFGS: 132 17:39:00 -1252.442575 1.361075 BFGS: 133 17:39:02 -1252.692902 1.359013 BFGS: 134 17:39:04 -1252.941455 1.356873 BFGS: 135 17:39:06 -1253.186101 1.354758 BFGS: 136 17:39:08 -1253.428977 1.352580 BFGS: 137 17:39:10 -1253.668435 1.350423 BFGS: 138 17:39:13 -1253.906154 1.348213 BFGS: 139 17:39:16 -1254.140859 1.346019 BFGS: 140 17:39:17 -1254.373879 1.343783 BFGS: 141 17:39:19 -1254.604220 1.341558 BFGS: 142 17:39:21 -1254.832944 1.339300 BFGS: 143 17:39:23 -1255.059270 1.337051 BFGS: 144 17:39:25 -1255.284055 1.334774 BFGS: 145 17:39:27 -1255.506680 1.332504 BFGS: 146 17:39:29 -1255.727842 1.330211 BFGS: 147 17:39:31 -1255.947050 1.327925 BFGS: 148 17:39:33 -1256.164875 1.325620 BFGS: 149 17:39:35 -1256.380921 1.323320 BFGS: 150 17:39:37 -1256.595662 1.321004 BFGS: 151 17:39:39 -1256.808777 1.318692 BFGS: 152 17:39:41 -1257.020663 1.316368 BFGS: 153 17:39:43 -1257.231057 1.314048 BFGS: 154 17:39:46 -1257.440293 1.311716 BFGS: 155 17:39:48 -1257.648155 1.309388 BFGS: 156 17:39:51 -1257.854929 1.307051 BFGS: 157 17:39:53 -1258.060431 1.304717 BFGS: 158 17:39:54 -1258.264909 1.302375 BFGS: 159 17:39:56 -1258.468208 1.300036 BFGS: 160 17:39:58 -1258.670542 1.297690 BFGS: 161 17:39:59 -1258.871779 1.295346 BFGS: 162 17:40:02 -1259.072107 1.292997 BFGS: 163 17:40:04 -1259.271411 1.290649 BFGS: 164 17:40:06 -1259.469858 1.288297 BFGS: 165 17:40:09 -1259.667347 1.285946 BFGS: 166 17:40:11 -1259.864026 1.283591 BFGS: 167 17:40:14 -1260.059806 1.281237 BFGS: 168 17:40:16 -1260.254821 1.278879 BFGS: 169 17:40:18 -1260.448989 1.276523 BFGS: 170 17:40:20 -1260.642433 1.274162 BFGS: 171 17:40:21 -1260.835078 1.271803 BFGS: 172 17:40:24 -1261.027036 1.269440 BFGS: 173 17:40:26 -1261.218239 1.267077 BFGS: 174 17:40:28 -1261.408789 1.264711 BFGS: 175 17:40:30 -1261.598624 1.262346 BFGS: 176 17:40:33 -1261.787837 1.259977 BFGS: 177 17:40:35 -1261.976370 1.257609 BFGS: 178 17:40:36 -1262.164311 1.255236 BFGS: 179 17:40:38 -1262.351603 1.252865 BFGS: 180 17:40:40 -1262.538330 1.250489 BFGS: 181 17:40:42 -1262.724438 1.248114 BFGS: 182 17:40:44 -1262.910005 1.245735 BFGS: 183 17:40:45 -1263.094979 1.243356 BFGS: 184 17:40:46 -1263.279436 1.240973 BFGS: 185 17:40:48 -1263.463323 1.238590 BFGS: 186 17:40:50 -1263.646714 1.236203 BFGS: 187 17:40:52 -1263.829556 1.233816 BFGS: 188 17:40:53 -1264.011922 1.231424 BFGS: 189 17:40:55 -1264.193759 1.229033 BFGS: 190 17:40:56 -1264.375137 1.226636 BFGS: 191 17:40:58 -1264.556003 1.224240 BFGS: 192 17:41:00 -1264.736427 1.221838 BFGS: 193 17:41:02 -1264.916355 1.219436 BFGS: 194 17:41:03 -1265.095855 1.217028 BFGS: 195 17:41:06 -1265.274873 1.214621 BFGS: 196 17:41:07 -1265.453479 1.212207 BFGS: 197 17:41:08 -1265.631614 1.209794 BFGS: 198 17:41:10 -1265.809351 1.207374 BFGS: 199 17:41:13 -1265.986627 1.204954 BFGS: 200 17:41:15 -1266.163518 1.202528 BFGS: 201 17:41:17 -1266.339957 1.200102 BFGS: 202 17:41:19 -1266.516022 1.197669 BFGS: 203 17:41:21 -1266.691644 1.195236 BFGS: 204 17:41:23 -1266.866903 1.192796 BFGS: 205 17:41:26 -1267.041725 1.190355 BFGS: 206 17:41:27 -1267.216196 1.187907 BFGS: 207 17:41:28 -1267.390233 1.185459 BFGS: 208 17:41:30 -1267.563930 1.183003 BFGS: 209 17:41:32 -1267.737198 1.180547 BFGS: 210 17:41:35 -1267.910136 1.178083 BFGS: 211 17:41:37 -1268.082646 1.175619 BFGS: 212 17:41:39 -1268.254839 1.173146 BFGS: 213 17:41:43 -1268.426602 1.170673 BFGS: 214 17:41:46 -1268.598060 1.168191 BFGS: 215 17:41:49 -1268.769087 1.165710 BFGS: 216 17:41:51 -1268.939820 1.163218 BFGS: 217 17:41:53 -1269.110119 1.160729 BFGS: 218 17:41:54 -1269.280136 1.158227 BFGS: 219 17:41:56 -1269.449713 1.155728 BFGS: 220 17:41:58 -1269.619023 1.153215 BFGS: 221 17:41:59 -1269.787884 1.150707 BFGS: 222 17:42:01 -1269.956494 1.148184 BFGS: 223 17:42:03 -1270.124643 1.145667 BFGS: 224 17:42:05 -1270.292559 1.143132 BFGS: 225 17:42:07 -1270.460000 1.140605 BFGS: 226 17:42:10 -1270.627229 1.138059 BFGS: 227 17:42:12 -1270.793965 1.135523 BFGS: 228 17:42:13 -1270.960511 1.132964 BFGS: 229 17:42:14 -1271.126542 1.130418 BFGS: 230 17:42:16 -1271.292410 1.127846 BFGS: 231 17:42:18 -1271.457738 1.125291 BFGS: 232 17:42:20 -1271.622931 1.122705 BFGS: 233 17:42:22 -1271.787556 1.120141 BFGS: 234 17:42:23 -1271.952075 1.117541 BFGS: 235 17:42:25 -1272.115998 1.114967 BFGS: 236 17:42:27 -1272.279843 1.112352 BFGS: 237 17:42:29 -1272.443068 1.109769 BFGS: 238 17:42:31 -1272.606234 1.107140 BFGS: 239 17:42:33 -1272.768767 1.104545 BFGS: 240 17:42:34 -1272.931245 1.101902 BFGS: 241 17:42:36 -1273.093092 1.099296 BFGS: 242 17:42:38 -1273.255408 1.096647 BFGS: 243 17:42:40 -1273.406064 1.094142 BFGS: 244 17:42:42 -1273.560183 1.091135 BFGS: 245 17:42:45 -1273.718778 1.087920 BFGS: 246 17:42:48 -1273.875634 1.084714 BFGS: 247 17:42:49 -1274.033952 1.081470 BFGS: 248 17:42:51 -1274.191289 1.078237 BFGS: 249 17:42:53 -1274.349140 1.075002 BFGS: 250 17:42:54 -1274.506285 1.071771 BFGS: 251 17:42:55 -1274.663618 1.068545 BFGS: 252 17:42:56 -1274.819602 1.065321 BFGS: 253 17:42:58 -1274.974635 1.062087 BFGS: 254 17:43:00 -1275.127848 1.058802 BFGS: 255 17:43:00 -1275.279695 1.055446 BFGS: 256 17:43:02 -1275.428945 1.051976 BFGS: 257 17:43:04 -1275.575666 1.048353 BFGS: 258 17:43:06 -1275.717659 1.044495 BFGS: 259 17:43:07 -1275.853889 1.040290 BFGS: 260 17:43:09 -1275.981059 1.035588 BFGS: 261 17:43:10 -1276.112968 1.030699 BFGS: 262 17:43:12 -1276.239815 1.025437 BFGS: 263 17:43:14 -1276.372999 1.020324 BFGS: 264 17:43:16 -1276.504044 1.014960 BFGS: 265 17:43:18 -1276.626064 1.009411 BFGS: 266 17:43:20 -1276.751054 1.003735 BFGS: 267 17:43:22 -1276.875178 0.998178 BFGS: 268 17:43:24 -1276.998480 0.992553 BFGS: 269 17:43:26 -1277.120172 0.987004 BFGS: 270 17:43:28 -1277.241491 0.981474 BFGS: 271 17:43:30 -1277.361586 0.976023 BFGS: 272 17:43:31 -1277.481161 0.970628 BFGS: 273 17:43:34 -1277.599713 0.965312 BFGS: 274 17:43:35 -1277.717685 0.960069 BFGS: 275 17:43:36 -1277.834822 0.954905 BFGS: 276 17:43:39 -1277.951376 0.949818 BFGS: 277 17:43:41 -1278.067243 0.944810 BFGS: 278 17:43:42 -1278.182563 0.939880 BFGS: 279 17:43:44 -1278.297303 0.935028 BFGS: 280 17:43:46 -1278.411544 0.930253 BFGS: 281 17:43:47 -1278.525281 0.925555 BFGS: 282 17:43:48 -1278.638562 0.920932 BFGS: 283 17:43:51 -1278.751389 0.916382 BFGS: 284 17:43:52 -1278.863789 0.911905 BFGS: 285 17:43:54 -1278.975766 0.907500 BFGS: 286 17:43:56 -1279.087331 0.903164 BFGS: 287 17:43:58 -1279.198484 0.898896 BFGS: 288 17:43:59 -1279.309228 0.894695 BFGS: 289 17:44:01 -1279.419556 0.890558 BFGS: 290 17:44:02 -1279.529464 0.886483 BFGS: 291 17:44:04 -1279.638940 0.882468 BFGS: 292 17:44:05 -1279.747975 0.878511 BFGS: 293 17:44:07 -1279.856552 0.874608 BFGS: 294 17:44:08 -1279.964658 0.870758 BFGS: 295 17:44:10 -1280.072275 0.866958 BFGS: 296 17:44:12 -1280.179386 0.863204 BFGS: 297 17:44:14 -1280.285972 0.859494 BFGS: 298 17:44:16 -1280.392015 0.855825 BFGS: 299 17:44:18 -1280.497497 0.852193 BFGS: 300 17:44:20 -1280.602402 0.848596 BFGS: 301 17:44:22 -1280.706714 0.845031 BFGS: 302 17:44:24 -1280.810417 0.841493 BFGS: 303 17:44:26 -1280.913498 0.837981 BFGS: 304 17:44:29 -1281.015948 0.834490 BFGS: 305 17:44:31 -1281.117756 0.831018 BFGS: 306 17:44:32 -1281.218918 0.827561 BFGS: 307 17:44:34 -1281.319430 0.824118 BFGS: 308 17:44:36 -1281.419291 0.820685 BFGS: 309 17:44:38 -1281.518503 0.817259 BFGS: 310 17:44:40 -1281.617071 0.813837 BFGS: 311 17:44:42 -1281.715002 0.810417 BFGS: 312 17:44:43 -1281.812308 0.806998 BFGS: 313 17:44:45 -1281.909001 0.803576 BFGS: 314 17:44:46 -1282.005097 0.800150 BFGS: 315 17:44:47 -1282.100613 0.796718 BFGS: 316 17:44:49 -1282.195567 0.793279 BFGS: 317 17:44:51 -1282.289983 0.789830 BFGS: 318 17:44:53 -1282.383882 0.786371 BFGS: 319 17:44:54 -1282.477288 0.782901 BFGS: 320 17:44:56 -1282.570228 0.779418 BFGS: 321 17:44:58 -1282.662728 0.775921 BFGS: 322 17:44:59 -1282.754814 0.772411 BFGS: 323 17:45:02 -1282.846515 0.768885 BFGS: 324 17:45:04 -1282.937857 0.765344 BFGS: 325 17:45:06 -1283.028870 0.761787 BFGS: 326 17:45:08 -1283.119583 0.758214 BFGS: 327 17:45:09 -1283.210022 0.754624 BFGS: 328 17:45:12 -1283.300217 0.751019 BFGS: 329 17:45:13 -1283.390196 0.747397 BFGS: 330 17:45:15 -1283.479985 0.743758 BFGS: 331 17:45:16 -1283.569611 0.740102 BFGS: 332 17:45:19 -1283.659104 0.736430 BFGS: 333 17:45:20 -1283.748487 0.732742 BFGS: 334 17:45:22 -1283.837788 0.729037 BFGS: 335 17:45:24 -1283.927033 0.725317 BFGS: 336 17:45:26 -1284.016246 0.721581 BFGS: 337 17:45:28 -1284.105452 0.717830 BFGS: 338 17:45:30 -1284.194675 0.714063 BFGS: 339 17:45:32 -1284.283939 0.710282 BFGS: 340 17:45:34 -1284.373268 0.706485 BFGS: 341 17:45:36 -1284.462683 0.702675 BFGS: 342 17:45:38 -1284.552207 0.698850 BFGS: 343 17:45:39 -1284.641863 0.695012 BFGS: 344 17:45:41 -1284.731672 0.691161 BFGS: 345 17:45:43 -1284.821656 0.687297 BFGS: 346 17:45:45 -1284.911834 0.683420 BFGS: 347 17:45:46 -1285.002229 0.679531 BFGS: 348 17:45:47 -1285.092859 0.675631 BFGS: 349 17:45:49 -1285.183746 0.671718 BFGS: 350 17:45:50 -1285.274909 0.667795 BFGS: 351 17:45:52 -1285.366369 0.663861 BFGS: 352 17:45:54 -1285.458145 0.659917 BFGS: 353 17:45:55 -1285.550255 0.655963 BFGS: 354 17:45:57 -1285.642721 0.651999 BFGS: 355 17:45:59 -1285.735561 0.648026 BFGS: 356 17:46:02 -1285.828793 0.644045 BFGS: 357 17:46:04 -1285.922438 0.640054 BFGS: 358 17:46:06 -1286.016515 0.636056 BFGS: 359 17:46:08 -1286.111042 0.632050 BFGS: 360 17:46:10 -1286.206040 0.628036 BFGS: 361 17:46:12 -1286.301527 0.624015 BFGS: 362 17:46:13 -1286.397524 0.619988 BFGS: 363 17:46:15 -1286.494050 0.615955 BFGS: 364 17:46:17 -1286.591125 0.611916 BFGS: 365 17:46:20 -1286.688770 0.607871 BFGS: 366 17:46:22 -1286.787005 0.603821 BFGS: 367 17:46:24 -1286.885851 0.599766 BFGS: 368 17:46:26 -1286.985329 0.595707 BFGS: 369 17:46:29 -1287.085460 0.591644 BFGS: 370 17:46:31 -1287.186267 0.587577 BFGS: 371 17:46:32 -1287.287773 0.583507 BFGS: 372 17:46:35 -1287.389999 0.579435 BFGS: 373 17:46:37 -1287.492970 0.575360 BFGS: 374 17:46:39 -1287.596711 0.571284 BFGS: 375 17:46:41 -1287.701245 0.567206 BFGS: 376 17:46:42 -1287.806600 0.563128 BFGS: 377 17:46:45 -1287.912799 0.559049 BFGS: 378 17:46:47 -1288.019873 0.554971 BFGS: 379 17:46:48 -1288.127847 0.550894 BFGS: 380 17:46:49 -1288.236753 0.546817 BFGS: 381 17:46:50 -1288.346619 0.542743 BFGS: 382 17:46:51 -1288.457479 0.538671 BFGS: 383 17:46:53 -1288.569364 0.534603 BFGS: 384 17:46:54 -1288.682310 0.530538 BFGS: 385 17:46:55 -1288.796350 0.526478 BFGS: 386 17:46:56 -1288.911526 0.522424 BFGS: 387 17:46:58 -1289.027871 0.518376 BFGS: 388 17:47:00 -1289.145432 0.514334 BFGS: 389 17:47:03 -1289.264247 0.510301 BFGS: 390 17:47:06 -1289.384365 0.506277 BFGS: 391 17:47:08 -1289.505830 0.502262 BFGS: 392 17:47:10 -1289.628697 0.498259 BFGS: 393 17:47:12 -1289.753012 0.494268 BFGS: 394 17:47:13 -1289.878839 0.490291 BFGS: 395 17:47:15 -1290.006229 0.486329 BFGS: 396 17:47:16 -1290.135253 0.482384 BFGS: 397 17:47:19 -1290.265967 0.478458 BFGS: 398 17:47:21 -1290.398453 0.474552 BFGS: 399 17:47:22 -1290.532772 0.470668 BFGS: 400 17:47:24 -1290.669019 0.466808 BFGS: 401 17:47:25 -1290.807257 0.462976 BFGS: 402 17:47:27 -1290.947599 0.459173 BFGS: 403 17:47:29 -1291.090110 0.455402 BFGS: 404 17:47:31 -1291.234924 0.451667 BFGS: 405 17:47:32 -1291.382105 0.447972 BFGS: 406 17:47:33 -1291.531811 0.444321 BFGS: 407 17:47:35 -1291.684100 0.440717 BFGS: 408 17:47:37 -1291.839164 0.437167 BFGS: 409 17:47:38 -1291.997039 0.433676 BFGS: 410 17:47:40 -1292.157961 0.430251 BFGS: 411 17:47:42 -1292.321923 0.426899 BFGS: 412 17:47:43 -1292.489221 0.423629 BFGS: 413 17:47:44 -1292.659757 0.420449 BFGS: 414 17:47:46 -1292.833914 0.417373 BFGS: 415 17:47:47 -1293.011420 0.414410 BFGS: 416 17:47:49 -1293.192783 0.411579 BFGS: 417 17:47:51 -1293.377402 0.408892 BFGS: 418 17:47:53 -1293.565975 0.406375 BFGS: 419 17:47:54 -1293.757278 0.404041 BFGS: 420 17:47:56 -1293.952323 0.401929 BFGS: 421 17:47:58 -1294.148702 0.400049 BFGS: 422 17:48:00 -1294.347998 0.398460 BFGS: 423 17:48:02 -1294.545564 0.397160 BFGS: 424 17:48:04 -1294.744135 0.396242 BFGS: 425 17:48:04 -1294.934990 0.395658 BFGS: 426 17:48:06 -1295.123357 0.395563 BFGS: 427 17:48:08 -1295.293990 0.395783 BFGS: 428 17:48:09 -1295.718192 1.080521 BFGS: 429 17:48:10 -1296.350387 1.607413 BFGS: 430 17:48:11 -1296.963232 1.861935 BFGS: 431 17:48:13 -1297.539873 1.985449 BFGS: 432 17:48:13 -1298.076351 2.034438 BFGS: 433 17:48:15 -1298.581792 2.040160 BFGS: 434 17:48:16 -1299.039992 2.028989 BFGS: 435 17:48:17 -1299.518275 1.989517 BFGS: 436 17:48:18 -1299.969748 1.942049 BFGS: 437 17:48:20 -1300.505823 1.848552 BFGS: 438 17:48:22 -1301.040422 1.742487 BFGS: 439 17:48:24 -1301.693972 1.569153 BFGS: 440 17:48:26 -1302.377818 1.357798 BFGS: 441 17:48:28 -1303.161957 1.056094 BFGS: 442 17:48:30 -1303.868743 0.722953 BFGS: 443 17:48:32 -1304.452813 0.434132 BFGS: 444 17:48:34 -1304.628630 0.435825 BFGS: 445 17:48:35 -1304.651491 0.436042 BFGS: 446 17:48:37 -1304.662803 0.434798 BFGS: 447 17:48:39 -1304.668945 0.437636 BFGS: 448 17:48:41 -1304.672696 0.437993 BFGS: 449 17:48:42 -1304.674037 0.438256 BFGS: 450 17:48:44 -1304.676688 0.438574 BFGS: 451 17:48:46 -1304.681696 0.438651 BFGS: 452 17:48:48 -1304.692015 0.437838 BFGS: 453 17:48:49 -1304.708464 0.435071 BFGS: 454 17:48:50 -1304.728971 0.429867 BFGS: 455 17:48:52 -1304.749486 0.423515 BFGS: 456 17:48:54 -1304.772391 0.416718 BFGS: 457 17:48:56 -1304.810182 0.407239 BFGS: 458 17:48:58 -1304.856307 0.398451 BFGS: 459 17:49:00 -1304.905233 0.390976 BFGS: 460 17:49:02 -1304.956315 0.384224 BFGS: 461 17:49:04 -1305.008936 0.377901 BFGS: 462 17:49:06 -1305.062656 0.371856 BFGS: 463 17:49:07 -1305.117158 0.366003 BFGS: 464 17:49:08 -1305.172199 0.360291 BFGS: 465 17:49:09 -1305.227583 0.354685 BFGS: 466 17:49:10 -1305.283147 0.349980 BFGS: 467 17:49:11 -1305.338748 0.349996 BFGS: 468 17:49:14 -1305.394264 0.349134 BFGS: 469 17:49:16 -1305.449584 0.347531 BFGS: 470 17:49:18 -1305.504609 0.345298 BFGS: 471 17:49:20 -1305.559254 0.342530 BFGS: 472 17:49:21 -1305.613442 0.339304 BFGS: 473 17:49:23 -1305.667105 0.335688 BFGS: 474 17:49:25 -1305.720184 0.331737 BFGS: 475 17:49:27 -1305.772626 0.327499 BFGS: 476 17:49:29 -1305.824387 0.323016 BFGS: 477 17:49:30 -1305.875427 0.318321 BFGS: 478 17:49:32 -1305.925712 0.313444 BFGS: 479 17:49:34 -1305.975213 0.308410 BFGS: 480 17:49:36 -1306.023903 0.303240 BFGS: 481 17:49:38 -1306.071762 0.297952 BFGS: 482 17:49:39 -1306.118770 0.292561 BFGS: 483 17:49:41 -1306.164911 0.287080 BFGS: 484 17:49:43 -1306.210171 0.281520 BFGS: 485 17:49:45 -1306.254536 0.275891 BFGS: 486 17:49:46 -1306.297997 0.270199 BFGS: 487 17:49:47 -1306.340543 0.264452 BFGS: 488 17:49:49 -1306.382167 0.258655 BFGS: 489 17:49:51 -1306.422859 0.252814 BFGS: 490 17:49:53 -1306.462614 0.246931 BFGS: 491 17:49:55 -1306.501425 0.241011 BFGS: 492 17:49:58 -1306.539287 0.235055 BFGS: 493 17:49:59 -1306.576194 0.229067 BFGS: 494 17:50:01 -1306.612141 0.223048 BFGS: 495 17:50:02 -1306.647125 0.217000 BFGS: 496 17:50:03 -1306.681139 0.210924 BFGS: 497 17:50:05 -1306.714182 0.204822 BFGS: 498 17:50:06 -1306.746248 0.198695 BFGS: 499 17:50:08 -1306.777334 0.192543 BFGS: 500 17:50:11 -1306.807436 0.186367 BFGS: 501 17:50:13 -1306.836550 0.180168 BFGS: 502 17:50:15 -1306.864674 0.173947 BFGS: 503 17:50:17 -1306.891804 0.167703 BFGS: 504 17:50:20 -1306.917936 0.161438 BFGS: 505 17:50:22 -1306.943068 0.155151 BFGS: 506 17:50:25 -1306.967195 0.148843 BFGS: 507 17:50:28 -1306.990315 0.142512 BFGS: 508 17:50:30 -1307.012425 0.136161 BFGS: 509 17:50:33 -1307.033522 0.129788 BFGS: 510 17:50:35 -1307.053601 0.123394 BFGS: 511 17:50:37 -1307.072661 0.116979 BFGS: 512 17:50:39 -1307.090698 0.110543 BFGS: 513 17:50:41 -1307.107708 0.104086 BFGS: 514 17:50:43 -1307.123689 0.097608 BFGS: 515 17:50:45 -1307.138638 0.091108 BFGS: 516 17:50:48 -1307.152551 0.084588 BFGS: 517 17:50:50 -1307.165425 0.078047 BFGS: 518 17:50:51 -1307.177257 0.071484 BFGS: 519 17:50:53 -1307.188045 0.064900 BFGS: 520 17:50:55 -1307.197784 0.058293 BFGS: 521 17:50:56 -1307.206472 0.051664 BFGS: 522 17:50:58 -1307.214106 0.045012 BFGS: 523 17:51:00 -1307.220682 0.038337 BFGS: 524 17:51:01 -1307.226197 0.031638 BFGS: 525 17:51:03 -1307.230648 0.024915 BFGS: 526 17:51:05 -1307.234031 0.018166 BFGS: 527 17:51:07 -1307.236344 0.011388 BFGS: 528 17:51:08 -1307.237582 0.004577 BFGS: 529 17:51:11 -1307.237809 0.000152 BFGS: 530 17:51:13 -1307.237809 0.000122 BFGS: 531 17:51:16 -1307.237809 0.000037 BFGS: 532 17:51:19 -1307.237809 0.000011 BFGS: 533 17:51:21 -1307.237809 0.000003 BFGS: 534 17:51:23 -1307.237809 0.000001 BFGS: 535 17:51:25 -1307.237809 0.000000 BFGS: 536 17:51:27 -1307.237809 0.000000 BFGS: 537 17:51:30 -1307.237809 0.000000 Minimization converged after 537 steps. Maximum force component: 9.311481638716016e-09 eV/Angstrom Maximum stress component: 5.6102081525040206e-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 5.66026609e-02 8.31766658e-01] [2.81097482e-35 9.43397339e-01 8.31766658e-01] [0.00000000e+00 5.66026609e-02 1.68233342e-01] [1.37774572e-35 9.43397339e-01 1.68233342e-01] [8.31766658e-01 1.00000000e+00 5.66026609e-02] [8.31766658e-01 1.00000000e+00 9.43397339e-01] [1.68233342e-01 1.00000000e+00 5.66026609e-02] [1.68233342e-01 1.00000000e+00 9.43397339e-01] [5.66026609e-02 8.31766658e-01 0.00000000e+00] [9.43397339e-01 8.31766658e-01 2.42131633e-35] [5.66026609e-02 1.68233342e-01 0.00000000e+00] [9.43397339e-01 1.68233342e-01 1.47354647e-35] [1.21876140e-35 5.56602661e-01 3.31766658e-01] [3.58006410e-35 4.43397339e-01 3.31766658e-01] [0.00000000e+00 5.56602661e-01 6.68233342e-01] [7.55628839e-35 4.43397339e-01 6.68233342e-01] [8.31766658e-01 5.00000000e-01 5.56602661e-01] [8.31766658e-01 5.00000000e-01 4.43397339e-01] [1.68233342e-01 5.00000000e-01 5.56602661e-01] [1.68233342e-01 5.00000000e-01 4.43397339e-01] [5.66026609e-02 3.31766658e-01 5.00000000e-01] [9.43397339e-01 3.31766658e-01 5.00000000e-01] [5.66026609e-02 6.68233342e-01 5.00000000e-01] [9.43397339e-01 6.68233342e-01 5.00000000e-01] [5.00000000e-01 5.66026609e-02 3.31766658e-01] [5.00000000e-01 9.43397339e-01 3.31766658e-01] [5.00000000e-01 5.66026609e-02 6.68233342e-01] [5.00000000e-01 9.43397339e-01 6.68233342e-01] [3.31766658e-01 1.00000000e+00 5.56602661e-01] [3.31766658e-01 1.00000000e+00 4.43397339e-01] [6.68233342e-01 1.00000000e+00 5.56602661e-01] [6.68233342e-01 1.00000000e+00 4.43397339e-01] [5.56602661e-01 8.31766658e-01 5.00000000e-01] [4.43397339e-01 8.31766658e-01 5.00000000e-01] [5.56602661e-01 1.68233342e-01 5.00000000e-01] [4.43397339e-01 1.68233342e-01 5.00000000e-01] [5.00000000e-01 5.56602661e-01 8.31766658e-01] [5.00000000e-01 4.43397339e-01 8.31766658e-01] [5.00000000e-01 5.56602661e-01 1.68233342e-01] [5.00000000e-01 4.43397339e-01 1.68233342e-01] [3.31766658e-01 5.00000000e-01 5.66026609e-02] [3.31766658e-01 5.00000000e-01 9.43397339e-01] [6.68233342e-01 5.00000000e-01 5.66026609e-02] [6.68233342e-01 5.00000000e-01 9.43397339e-01] [5.56602661e-01 3.31766658e-01 0.00000000e+00] [4.43397339e-01 3.31766658e-01 2.49326606e-35] [5.56602661e-01 6.68233342e-01 0.00000000e+00] [4.43397339e-01 6.68233342e-01 1.57408492e-35] [6.00899286e-01 7.56575929e-01 5.92369627e-01] [3.99100714e-01 2.43424071e-01 5.92369627e-01] [3.99100714e-01 7.56575929e-01 4.07630373e-01] [6.00899286e-01 2.43424071e-01 4.07630373e-01] [5.92369627e-01 6.00899286e-01 7.56575929e-01] [5.92369627e-01 3.99100714e-01 2.43424071e-01] [4.07630373e-01 3.99100714e-01 7.56575929e-01] 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-3.54712417e-10] [ 8.35477437e-09 -4.12475624e-09 3.54712417e-10] [-8.35477437e-09 4.12475624e-09 3.54712417e-10] [-3.54712417e-10 -8.35477437e-09 -4.12475624e-09] [-3.54712417e-10 8.35477437e-09 4.12475624e-09] [ 3.54712417e-10 8.35477437e-09 -4.12475624e-09] [ 3.54712417e-10 -8.35477437e-09 4.12475624e-09] [-4.12475624e-09 -3.54712417e-10 -8.35477437e-09] [ 4.12475624e-09 -3.54712417e-10 8.35477437e-09] [-4.12475624e-09 3.54712417e-10 8.35477437e-09] [ 4.12475624e-09 3.54712417e-10 -8.35477437e-09] [-8.35477437e-09 -4.12475624e-09 -3.54712417e-10] [ 8.35477437e-09 4.12475624e-09 -3.54712417e-10] [ 8.35477437e-09 -4.12475624e-09 3.54712417e-10] [-8.35477437e-09 4.12475624e-09 3.54712417e-10] [-3.54712417e-10 -8.35477437e-09 -4.12475624e-09] [-3.54712417e-10 8.35477437e-09 4.12475624e-09] [ 3.54712417e-10 8.35477437e-09 -4.12475624e-09] [ 3.54712417e-10 -8.35477437e-09 4.12475624e-09] [-4.12475624e-09 -3.54712417e-10 -8.35477437e-09] [ 4.12475624e-09 -3.54712417e-10 8.35477437e-09] [-4.12475624e-09 3.54712417e-10 8.35477437e-09] [ 4.12475624e-09 3.54712417e-10 -8.35477437e-09] [-8.35477437e-09 -4.12475624e-09 -3.54712417e-10] [ 8.35477437e-09 4.12475624e-09 -3.54712417e-10] [ 8.35477437e-09 -4.12475624e-09 3.54712417e-10] [-8.35477437e-09 4.12475624e-09 3.54712417e-10] [-3.54712417e-10 -8.35477437e-09 -4.12475624e-09] [-3.54712417e-10 8.35477437e-09 4.12475624e-09] [ 3.54712417e-10 8.35477437e-09 -4.12475624e-09] [ 3.54712417e-10 -8.35477437e-09 4.12475624e-09] [-4.12475624e-09 -3.54712417e-10 -8.35477437e-09] [ 4.12475624e-09 -3.54712417e-10 8.35477437e-09] [-4.12475624e-09 3.54712417e-10 8.35477437e-09] [ 4.12475624e-09 3.54712417e-10 -8.35477437e-09] [ 8.35477437e-09 4.12475624e-09 3.54712417e-10] [-8.35477437e-09 -4.12475624e-09 3.54712417e-10] [-8.35477437e-09 4.12475624e-09 -3.54712417e-10] [ 8.35477437e-09 -4.12475624e-09 -3.54712417e-10] [ 3.54712417e-10 8.35477437e-09 4.12475624e-09] [ 3.54712417e-10 -8.35477437e-09 -4.12475624e-09] [-3.54712417e-10 -8.35477437e-09 4.12475624e-09] [-3.54712417e-10 8.35477437e-09 -4.12475624e-09] [ 4.12475624e-09 3.54712417e-10 8.35477437e-09] [-4.12475624e-09 3.54712417e-10 -8.35477437e-09] [ 4.12475624e-09 -3.54712417e-10 -8.35477437e-09] [-4.12475624e-09 -3.54712417e-10 8.35477437e-09] [ 8.35477437e-09 4.12475624e-09 3.54712417e-10] [-8.35477437e-09 -4.12475624e-09 3.54712417e-10] [-8.35477437e-09 4.12475624e-09 -3.54712417e-10] [ 8.35477437e-09 -4.12475624e-09 -3.54712417e-10] [ 3.54712417e-10 8.35477437e-09 4.12475624e-09] [ 3.54712417e-10 -8.35477437e-09 -4.12475624e-09] [-3.54712417e-10 -8.35477437e-09 4.12475624e-09] [-3.54712417e-10 8.35477437e-09 -4.12475624e-09] [ 4.12475624e-09 3.54712417e-10 8.35477437e-09] [-4.12475624e-09 3.54712417e-10 -8.35477437e-09] [ 4.12475624e-09 -3.54712417e-10 -8.35477437e-09] [-4.12475624e-09 -3.54712417e-10 8.35477437e-09] [ 8.35477437e-09 4.12475624e-09 3.54712417e-10] [-8.35477437e-09 -4.12475624e-09 3.54712417e-10] [-8.35477437e-09 4.12475624e-09 -3.54712417e-10] [ 8.35477437e-09 -4.12475624e-09 -3.54712417e-10] [ 3.54712417e-10 8.35477437e-09 4.12475624e-09] [ 3.54712417e-10 -8.35477437e-09 -4.12475624e-09] [-3.54712417e-10 -8.35477437e-09 4.12475624e-09] [-3.54712417e-10 8.35477437e-09 -4.12475624e-09] [ 4.12475624e-09 3.54712417e-10 8.35477437e-09] [-4.12475624e-09 3.54712417e-10 -8.35477437e-09] [ 4.12475624e-09 -3.54712417e-10 -8.35477437e-09] [-4.12475624e-09 -3.54712417e-10 8.35477437e-09] [ 8.35477437e-09 4.12475624e-09 3.54712417e-10] [-8.35477437e-09 -4.12475624e-09 3.54712417e-10] [-8.35477437e-09 4.12475624e-09 -3.54712417e-10] [ 8.35477437e-09 -4.12475624e-09 -3.54712417e-10] [ 3.54712417e-10 8.35477437e-09 4.12475624e-09] [ 3.54712417e-10 -8.35477437e-09 -4.12475624e-09] [-3.54712417e-10 -8.35477437e-09 4.12475624e-09] [-3.54712417e-10 8.35477437e-09 -4.12475624e-09] [ 4.12475624e-09 3.54712417e-10 8.35477437e-09] [-4.12475624e-09 3.54712417e-10 -8.35477437e-09] [ 4.12475624e-09 -3.54712417e-10 -8.35477437e-09] [-4.12475624e-09 -3.54712417e-10 8.35477437e-09] [ 9.31148164e-09 3.74613958e-09 3.39335215e-09] [-9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.74613958e-09 3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [-3.74613958e-09 -3.39335215e-09 9.31148164e-09] [ 9.31148164e-09 3.74613958e-09 3.39335215e-09] [-9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.74613958e-09 3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [-3.74613958e-09 -3.39335215e-09 9.31148164e-09] [ 9.31148164e-09 3.74613958e-09 3.39335215e-09] [-9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.74613958e-09 3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [-3.74613958e-09 -3.39335215e-09 9.31148164e-09] [ 9.31148164e-09 3.74613958e-09 3.39335215e-09] [-9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.74613958e-09 3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [-3.74613958e-09 -3.39335215e-09 9.31148164e-09] [-9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 3.39335215e-09] [-3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 9.31148164e-09] [ 3.74613958e-09 3.39335215e-09 -9.31148164e-09] [-9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 3.39335215e-09] [-3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 9.31148164e-09] [ 3.74613958e-09 3.39335215e-09 -9.31148164e-09] [-9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 3.39335215e-09] [-3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 9.31148164e-09] [ 3.74613958e-09 3.39335215e-09 -9.31148164e-09] [-9.31148164e-09 -3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 3.74613958e-09 -3.39335215e-09] [ 9.31148164e-09 -3.74613958e-09 3.39335215e-09] [-9.31148164e-09 3.74613958e-09 3.39335215e-09] [-3.39335215e-09 -9.31148164e-09 -3.74613958e-09] [-3.39335215e-09 9.31148164e-09 3.74613958e-09] [ 3.39335215e-09 9.31148164e-09 -3.74613958e-09] [ 3.39335215e-09 -9.31148164e-09 3.74613958e-09] [-3.74613958e-09 -3.39335215e-09 -9.31148164e-09] [ 3.74613958e-09 -3.39335215e-09 9.31148164e-09] [-3.74613958e-09 3.39335215e-09 9.31148164e-09] [ 3.74613958e-09 3.39335215e-09 -9.31148164e-09]] stress = [ 5.61020815e-11 5.61020815e-11 5.61020815e-11 0.00000000e+00 0.00000000e+00 -3.68090434e-34] energy per atom = -5.446824203497972 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0