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_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 15:43:23 -939.841914 5.204742 BFGS: 1 15:43:24 -980.467932 5.005884 BFGS: 2 15:43:27 -1019.561779 4.418546 BFGS: 3 15:43:30 -1052.414010 3.897657 BFGS: 4 15:43:33 -1079.750123 3.369242 BFGS: 5 15:43:35 -1102.450730 2.949058 BFGS: 6 15:43:37 -1121.145151 2.484229 BFGS: 7 15:43:39 -1136.470579 2.115738 BFGS: 8 15:43:40 -1148.875284 1.714761 BFGS: 9 15:43:41 -1158.777402 1.381187 BFGS: 10 15:43:42 -1166.510698 1.044920 BFGS: 11 15:43:44 -1172.340476 0.743621 BFGS: 12 15:43:45 -1176.513516 0.464726 BFGS: 13 15:43:47 -1179.260262 0.558830 BFGS: 14 15:43:48 -1180.850362 0.760852 BFGS: 15 15:43:49 -1181.583435 0.912201 BFGS: 16 15:43:51 -1182.172609 1.026257 BFGS: 17 15:43:52 -1183.016932 1.149496 BFGS: 18 15:43:54 -1183.863906 1.247984 BFGS: 19 15:43:56 -1184.745470 1.336408 BFGS: 20 15:43:57 -1185.741446 1.408399 BFGS: 21 15:43:58 -1186.852443 1.464653 BFGS: 22 15:44:00 -1188.015868 1.506690 BFGS: 23 15:44:02 -1189.075740 1.533063 BFGS: 24 15:44:03 -1189.789354 1.536108 BFGS: 25 15:44:05 -1190.276106 1.521390 BFGS: 26 15:44:06 -1190.875096 1.504619 BFGS: 27 15:44:08 -1191.487521 1.488853 BFGS: 28 15:44:09 -1192.006793 1.473082 BFGS: 29 15:44:11 -1192.450543 1.457297 BFGS: 30 15:44:14 -1192.839390 1.441656 BFGS: 31 15:44:15 -1193.185946 1.426302 BFGS: 32 15:44:17 -1193.498619 1.411375 BFGS: 33 15:44:18 -1193.783822 1.397004 BFGS: 34 15:44:19 -1194.046986 1.383302 BFGS: 35 15:44:21 -1194.292922 1.370353 BFGS: 36 15:44:23 -1194.525862 1.358203 BFGS: 37 15:44:24 -1194.749394 1.346864 BFGS: 38 15:44:26 -1194.966423 1.336314 BFGS: 39 15:44:28 -1195.179192 1.326508 BFGS: 40 15:44:29 -1195.389367 1.317387 BFGS: 41 15:44:30 -1195.598136 1.308886 BFGS: 42 15:44:31 -1195.806328 1.300939 BFGS: 43 15:44:33 -1196.014497 1.293482 BFGS: 44 15:44:34 -1196.223009 1.286459 BFGS: 45 15:44:36 -1196.432093 1.279815 BFGS: 46 15:44:37 -1196.641891 1.273505 BFGS: 47 15:44:38 -1196.852481 1.267487 BFGS: 48 15:44:39 -1197.063903 1.261725 BFGS: 49 15:44:41 -1197.276171 1.256186 BFGS: 50 15:44:42 -1197.489285 1.250842 BFGS: 51 15:44:44 -1197.703234 1.245669 BFGS: 52 15:44:45 -1197.918004 1.240643 BFGS: 53 15:44:47 -1198.133575 1.235747 BFGS: 54 15:44:49 -1198.349929 1.230963 BFGS: 55 15:44:50 -1198.567042 1.226274 BFGS: 56 15:44:52 -1198.784892 1.221669 BFGS: 57 15:44:53 -1199.003449 1.217133 BFGS: 58 15:44:54 -1199.222681 1.212656 BFGS: 59 15:44:56 -1199.442547 1.208228 BFGS: 60 15:44:58 -1199.662991 1.203840 BFGS: 61 15:44:59 -1199.883942 1.199483 BFGS: 62 15:45:00 -1200.105298 1.195149 BFGS: 63 15:45:01 -1200.326897 1.190832 BFGS: 64 15:45:04 -1200.546838 1.186553 BFGS: 65 15:45:06 -1200.750279 1.182484 BFGS: 66 15:45:08 -1201.068165 1.180256 BFGS: 67 15:45:10 -1201.391979 1.177957 BFGS: 68 15:45:11 -1201.800628 1.177263 BFGS: 69 15:45:13 -1202.265223 1.177102 BFGS: 70 15:45:14 -1202.735981 1.177837 BFGS: 71 15:45:15 -1203.219528 1.178251 BFGS: 72 15:45:16 -1203.607403 1.177142 BFGS: 73 15:45:17 -1204.223399 1.180287 BFGS: 74 15:45:19 -1204.866577 1.183456 BFGS: 75 15:45:20 -1205.571579 1.187408 BFGS: 76 15:45:21 -1206.336291 1.192011 BFGS: 77 15:45:23 -1207.166692 1.197280 BFGS: 78 15:45:24 -1208.067333 1.203192 BFGS: 79 15:45:25 -1209.042989 1.209719 BFGS: 80 15:45:27 -1210.098297 1.216827 BFGS: 81 15:45:28 -1211.237841 1.224477 BFGS: 82 15:45:29 -1212.466161 1.232628 BFGS: 83 15:45:30 -1213.787812 1.241241 BFGS: 84 15:45:32 -1215.207524 1.250281 BFGS: 85 15:45:33 -1216.730282 1.259721 BFGS: 86 15:45:34 -1218.361522 1.269537 BFGS: 87 15:45:36 -1220.106912 1.279709 BFGS: 88 15:45:37 -1221.971797 1.290199 BFGS: 89 15:45:38 -1223.958089 1.300889 BFGS: 90 15:45:40 -1226.058605 1.311169 BFGS: 91 15:45:42 -1228.089747 1.321528 BFGS: 92 15:45:43 -1230.115466 1.332206 BFGS: 93 15:45:44 -1231.932334 1.342171 BFGS: 94 15:45:46 -1233.623617 1.351505 BFGS: 95 15:45:47 -1235.082179 1.359629 BFGS: 96 15:45:48 -1236.397178 1.366726 BFGS: 97 15:45:50 -1237.528267 1.372683 BFGS: 98 15:45:51 -1238.546964 1.377670 BFGS: 99 15:45:52 -1239.437922 1.381790 BFGS: 100 15:45:54 -1240.250482 1.385123 BFGS: 101 15:45:55 -1240.976258 1.387845 BFGS: 102 15:45:56 -1241.648594 1.389953 BFGS: 103 15:45:58 -1242.260674 1.391641 BFGS: 104 15:45:59 -1242.835982 1.392844 BFGS: 105 15:46:00 -1243.367877 1.393762 BFGS: 106 15:46:02 -1243.874018 1.394286 BFGS: 107 15:46:03 -1244.347565 1.394620 BFGS: 108 15:46:04 -1244.802779 1.394621 BFGS: 109 15:46:05 -1245.232503 1.394504 BFGS: 110 15:46:06 -1245.649039 1.394093 BFGS: 111 15:46:08 -1246.044861 1.393619 BFGS: 112 15:46:10 -1246.431172 1.392877 BFGS: 113 15:46:12 -1246.800066 1.392115 BFGS: 114 15:46:14 -1247.162140 1.391101 BFGS: 115 15:46:15 -1247.509151 1.390104 BFGS: 116 15:46:16 -1247.851328 1.388864 BFGS: 117 15:46:17 -1248.180215 1.387670 BFGS: 118 15:46:19 -1248.505701 1.386243 BFGS: 119 15:46:20 -1248.819346 1.384881 BFGS: 120 15:46:22 -1249.130556 1.383297 BFGS: 121 15:46:23 -1249.431220 1.381791 BFGS: 122 15:46:25 -1249.730016 1.380077 BFGS: 123 15:46:27 -1250.019496 1.378444 BFGS: 124 15:46:28 -1250.307365 1.376623 BFGS: 125 15:46:30 -1250.587096 1.374878 BFGS: 126 15:46:31 -1250.865268 1.372969 BFGS: 127 15:46:33 -1251.136400 1.371126 BFGS: 128 15:46:35 -1251.405924 1.369144 BFGS: 129 15:46:37 -1251.669390 1.367216 BFGS: 130 15:46:38 -1251.931171 1.365172 BFGS: 131 15:46:39 -1252.187743 1.363172 BFGS: 132 15:46:41 -1252.442568 1.361076 BFGS: 133 15:46:43 -1252.692896 1.359013 BFGS: 134 15:46:45 -1252.941449 1.356873 BFGS: 135 15:46:47 -1253.186095 1.354759 BFGS: 136 15:46:48 -1253.428971 1.352581 BFGS: 137 15:46:49 -1253.668429 1.350423 BFGS: 138 15:46:51 -1253.906149 1.348213 BFGS: 139 15:46:52 -1254.140853 1.346019 BFGS: 140 15:46:54 -1254.373874 1.343783 BFGS: 141 15:46:55 -1254.604215 1.341559 BFGS: 142 15:46:56 -1254.832939 1.339300 BFGS: 143 15:46:58 -1255.059265 1.337051 BFGS: 144 15:46:59 -1255.284050 1.334774 BFGS: 145 15:47:01 -1255.506676 1.332505 BFGS: 146 15:47:02 -1255.727838 1.330212 BFGS: 147 15:47:04 -1255.947046 1.327926 BFGS: 148 15:47:05 -1256.164871 1.325620 BFGS: 149 15:47:07 -1256.380917 1.323320 BFGS: 150 15:47:09 -1256.595658 1.321004 BFGS: 151 15:47:10 -1256.808773 1.318693 BFGS: 152 15:47:12 -1257.020659 1.316368 BFGS: 153 15:47:13 -1257.231053 1.314048 BFGS: 154 15:47:15 -1257.440290 1.311717 BFGS: 155 15:47:17 -1257.648153 1.309389 BFGS: 156 15:47:18 -1257.854926 1.307051 BFGS: 157 15:47:20 -1258.060429 1.304717 BFGS: 158 15:47:21 -1258.264906 1.302375 BFGS: 159 15:47:23 -1258.468205 1.300036 BFGS: 160 15:47:24 -1258.670540 1.297690 BFGS: 161 15:47:25 -1258.871777 1.295347 BFGS: 162 15:47:27 -1259.072105 1.292997 BFGS: 163 15:47:28 -1259.271410 1.290650 BFGS: 164 15:47:30 -1259.469857 1.288297 BFGS: 165 15:47:31 -1259.667346 1.285947 BFGS: 166 15:47:32 -1259.864025 1.283591 BFGS: 167 15:47:34 -1260.059805 1.281238 BFGS: 168 15:47:35 -1260.254819 1.278880 BFGS: 169 15:47:37 -1260.448988 1.276523 BFGS: 170 15:47:38 -1260.642432 1.274163 BFGS: 171 15:47:39 -1260.835077 1.271803 BFGS: 172 15:47:40 -1261.027035 1.269440 BFGS: 173 15:47:41 -1261.218239 1.267078 BFGS: 174 15:47:43 -1261.408789 1.264712 BFGS: 175 15:47:44 -1261.598624 1.262346 BFGS: 176 15:47:45 -1261.787837 1.259977 BFGS: 177 15:47:46 -1261.976370 1.257609 BFGS: 178 15:47:48 -1262.164311 1.255237 BFGS: 179 15:47:49 -1262.351603 1.252865 BFGS: 180 15:47:50 -1262.538330 1.250490 BFGS: 181 15:47:52 -1262.724438 1.248115 BFGS: 182 15:47:53 -1262.910005 1.245735 BFGS: 183 15:47:55 -1263.094979 1.243357 BFGS: 184 15:47:57 -1263.279436 1.240974 BFGS: 185 15:47:59 -1263.463323 1.238591 BFGS: 186 15:48:00 -1263.646714 1.236203 BFGS: 187 15:48:04 -1263.829557 1.233816 BFGS: 188 15:48:05 -1264.011923 1.231425 BFGS: 189 15:48:08 -1264.193760 1.229033 BFGS: 190 15:48:10 -1264.375138 1.226637 BFGS: 191 15:48:11 -1264.556004 1.224240 BFGS: 192 15:48:13 -1264.736428 1.221838 BFGS: 193 15:48:14 -1264.916356 1.219436 BFGS: 194 15:48:16 -1265.095857 1.217029 BFGS: 195 15:48:17 -1265.274875 1.214621 BFGS: 196 15:48:18 -1265.453481 1.212208 BFGS: 197 15:48:20 -1265.631616 1.209794 BFGS: 198 15:48:23 -1265.809352 1.207375 BFGS: 199 15:48:24 -1265.986628 1.204955 BFGS: 200 15:48:26 -1266.163519 1.202529 BFGS: 201 15:48:28 -1266.339958 1.200102 BFGS: 202 15:48:29 -1266.516024 1.197669 BFGS: 203 15:48:31 -1266.691646 1.195236 BFGS: 204 15:48:34 -1266.866905 1.192796 BFGS: 205 15:48:36 -1267.041727 1.190355 BFGS: 206 15:48:37 -1267.216197 1.187907 BFGS: 207 15:48:39 -1267.390235 1.185459 BFGS: 208 15:48:42 -1267.563932 1.183003 BFGS: 209 15:48:43 -1267.737200 1.180547 BFGS: 210 15:48:45 -1267.910138 1.178083 BFGS: 211 15:48:47 -1268.082648 1.175619 BFGS: 212 15:48:49 -1268.254840 1.173146 BFGS: 213 15:48:51 -1268.426604 1.170674 BFGS: 214 15:48:52 -1268.598062 1.168191 BFGS: 215 15:48:53 -1268.769089 1.165711 BFGS: 216 15:48:55 -1268.939822 1.163219 BFGS: 217 15:48:56 -1269.110121 1.160729 BFGS: 218 15:48:57 -1269.280138 1.158227 BFGS: 219 15:48:59 -1269.449715 1.155728 BFGS: 220 15:49:01 -1269.619025 1.153216 BFGS: 221 15:49:03 -1269.787886 1.150708 BFGS: 222 15:49:05 -1269.956496 1.148184 BFGS: 223 15:49:06 -1270.124645 1.145667 BFGS: 224 15:49:08 -1270.292561 1.143132 BFGS: 225 15:49:09 -1270.460003 1.140606 BFGS: 226 15:49:11 -1270.627231 1.138059 BFGS: 227 15:49:13 -1270.793967 1.135523 BFGS: 228 15:49:15 -1270.960513 1.132964 BFGS: 229 15:49:16 -1271.126545 1.130419 BFGS: 230 15:49:18 -1271.292413 1.127846 BFGS: 231 15:49:21 -1271.457740 1.125291 BFGS: 232 15:49:22 -1271.622933 1.122705 BFGS: 233 15:49:25 -1271.787558 1.120141 BFGS: 234 15:49:27 -1271.952078 1.117541 BFGS: 235 15:49:28 -1272.116001 1.114967 BFGS: 236 15:49:29 -1272.279846 1.112352 BFGS: 237 15:49:30 -1272.443071 1.109769 BFGS: 238 15:49:33 -1272.606236 1.107140 BFGS: 239 15:49:34 -1272.768769 1.104546 BFGS: 240 15:49:36 -1272.931247 1.101903 BFGS: 241 15:49:38 -1273.093095 1.099296 BFGS: 242 15:49:39 -1273.255410 1.096647 BFGS: 243 15:49:40 -1273.406066 1.094143 BFGS: 244 15:49:42 -1273.560185 1.091135 BFGS: 245 15:49:43 -1273.718782 1.087920 BFGS: 246 15:49:45 -1273.875636 1.084714 BFGS: 247 15:49:47 -1274.033955 1.081470 BFGS: 248 15:49:49 -1274.191291 1.078237 BFGS: 249 15:49:50 -1274.349143 1.075003 BFGS: 250 15:49:51 -1274.506288 1.071771 BFGS: 251 15:49:53 -1274.663620 1.068545 BFGS: 252 15:49:54 -1274.819603 1.065322 BFGS: 253 15:49:55 -1274.974634 1.062087 BFGS: 254 15:49:57 -1275.127844 1.058802 BFGS: 255 15:49:58 -1275.279686 1.055446 BFGS: 256 15:50:00 -1275.428929 1.051976 BFGS: 257 15:50:01 -1275.575638 1.048352 BFGS: 258 15:50:02 -1275.717609 1.044494 BFGS: 259 15:50:06 -1275.853804 1.040287 BFGS: 260 15:50:07 -1275.980939 1.035583 BFGS: 261 15:50:09 -1276.112969 1.030697 BFGS: 262 15:50:10 -1276.239838 1.025435 BFGS: 263 15:50:12 -1276.372823 1.020316 BFGS: 264 15:50:13 -1276.503700 1.014943 BFGS: 265 15:50:14 -1276.625741 1.009393 BFGS: 266 15:50:16 -1276.750769 1.003720 BFGS: 267 15:50:17 -1276.874945 0.998166 BFGS: 268 15:50:18 -1276.998268 0.992546 BFGS: 269 15:50:20 -1277.119998 0.987001 BFGS: 270 15:50:21 -1277.241339 0.981476 BFGS: 271 15:50:23 -1277.361470 0.976029 BFGS: 272 15:50:25 -1277.481072 0.970638 BFGS: 273 15:50:27 -1277.599660 0.965327 BFGS: 274 15:50:28 -1277.717664 0.960087 BFGS: 275 15:50:29 -1277.834839 0.954927 BFGS: 276 15:50:30 -1277.951429 0.949844 BFGS: 277 15:50:32 -1278.067335 0.944839 BFGS: 278 15:50:33 -1278.182694 0.939912 BFGS: 279 15:50:34 -1278.297475 0.935063 BFGS: 280 15:50:36 -1278.411757 0.930291 BFGS: 281 15:50:38 -1278.525537 0.925595 BFGS: 282 15:50:40 -1278.638859 0.920974 BFGS: 283 15:50:42 -1278.751730 0.916427 BFGS: 284 15:50:43 -1278.864174 0.911952 BFGS: 285 15:50:45 -1278.976196 0.907548 BFGS: 286 15:50:46 -1279.087806 0.903213 BFGS: 287 15:50:47 -1279.199005 0.898947 BFGS: 288 15:50:48 -1279.309794 0.894747 BFGS: 289 15:50:50 -1279.420169 0.890611 BFGS: 290 15:50:51 -1279.530123 0.886536 BFGS: 291 15:50:52 -1279.639647 0.882522 BFGS: 292 15:50:54 -1279.748729 0.878565 BFGS: 293 15:50:55 -1279.857355 0.874662 BFGS: 294 15:50:58 -1279.965510 0.870812 BFGS: 295 15:51:01 -1280.073177 0.867011 BFGS: 296 15:51:02 -1280.180339 0.863258 BFGS: 297 15:51:03 -1280.286976 0.859547 BFGS: 298 15:51:05 -1280.393072 0.855878 BFGS: 299 15:51:07 -1280.498608 0.852246 BFGS: 300 15:51:08 -1280.603568 0.848648 BFGS: 301 15:51:10 -1280.707936 0.845082 BFGS: 302 15:51:11 -1280.811697 0.841544 BFGS: 303 15:51:12 -1280.914837 0.838030 BFGS: 304 15:51:14 -1281.017347 0.834539 BFGS: 305 15:51:16 -1281.119218 0.831066 BFGS: 306 15:51:17 -1281.220443 0.827609 BFGS: 307 15:51:18 -1281.321021 0.824164 BFGS: 308 15:51:20 -1281.420948 0.820730 BFGS: 309 15:51:21 -1281.520229 0.817303 BFGS: 310 15:51:22 -1281.618867 0.813881 BFGS: 311 15:51:23 -1281.716870 0.810460 BFGS: 312 15:51:24 -1281.814250 0.807040 BFGS: 313 15:51:25 -1281.911018 0.803618 BFGS: 314 15:51:27 -1282.007191 0.800191 BFGS: 315 15:51:28 -1282.102785 0.796759 BFGS: 316 15:51:29 -1282.197819 0.793319 BFGS: 317 15:51:31 -1282.292316 0.789870 BFGS: 318 15:51:32 -1282.386297 0.786410 BFGS: 319 15:51:33 -1282.479788 0.782939 BFGS: 320 15:51:34 -1282.572814 0.779456 BFGS: 321 15:51:35 -1282.665400 0.775959 BFGS: 322 15:51:37 -1282.757574 0.772449 BFGS: 323 15:51:38 -1282.849363 0.768923 BFGS: 324 15:51:40 -1282.940795 0.765382 BFGS: 325 15:51:43 -1283.031899 0.761825 BFGS: 326 15:51:44 -1283.122703 0.758252 BFGS: 327 15:51:45 -1283.213236 0.754663 BFGS: 328 15:51:47 -1283.303524 0.751057 BFGS: 329 15:51:48 -1283.393597 0.747436 BFGS: 330 15:51:49 -1283.483482 0.743797 BFGS: 331 15:51:50 -1283.573205 0.740142 BFGS: 332 15:51:51 -1283.662794 0.736471 BFGS: 333 15:51:54 -1283.752275 0.732783 BFGS: 334 15:51:55 -1283.841675 0.729079 BFGS: 335 15:51:56 -1283.931020 0.725360 BFGS: 336 15:51:58 -1284.020333 0.721624 BFGS: 337 15:51:59 -1284.109641 0.717874 BFGS: 338 15:52:01 -1284.198966 0.714108 BFGS: 339 15:52:02 -1284.288334 0.710327 BFGS: 340 15:52:03 -1284.377766 0.706532 BFGS: 341 15:52:04 -1284.467286 0.702722 BFGS: 342 15:52:06 -1284.556918 0.698899 BFGS: 343 15:52:07 -1284.646681 0.695062 BFGS: 344 15:52:08 -1284.736599 0.691212 BFGS: 345 15:52:10 -1284.826693 0.687349 BFGS: 346 15:52:11 -1284.916983 0.683473 BFGS: 347 15:52:12 -1285.007490 0.679586 BFGS: 348 15:52:13 -1285.098235 0.675686 BFGS: 349 15:52:15 -1285.189238 0.671775 BFGS: 350 15:52:16 -1285.280519 0.667853 BFGS: 351 15:52:17 -1285.372098 0.663921 BFGS: 352 15:52:18 -1285.463995 0.659978 BFGS: 353 15:52:19 -1285.556230 0.656025 BFGS: 354 15:52:20 -1285.648821 0.652063 BFGS: 355 15:52:22 -1285.741788 0.648092 BFGS: 356 15:52:23 -1285.835152 0.644111 BFGS: 357 15:52:25 -1285.928929 0.640123 BFGS: 358 15:52:27 -1286.023142 0.636126 BFGS: 359 15:52:28 -1286.117807 0.632121 BFGS: 360 15:52:29 -1286.212947 0.628109 BFGS: 361 15:52:30 -1286.308579 0.624090 BFGS: 362 15:52:32 -1286.404724 0.620065 BFGS: 363 15:52:33 -1286.501402 0.616033 BFGS: 364 15:52:34 -1286.598633 0.611996 BFGS: 365 15:52:35 -1286.696438 0.607953 BFGS: 366 15:52:37 -1286.794836 0.603905 BFGS: 367 15:52:38 -1286.893851 0.599852 BFGS: 368 15:52:39 -1286.993502 0.595795 BFGS: 369 15:52:40 -1287.093811 0.591734 BFGS: 370 15:52:42 -1287.194802 0.587670 BFGS: 371 15:52:43 -1287.296496 0.583602 BFGS: 372 15:52:45 -1287.398918 0.579532 BFGS: 373 15:52:46 -1287.502090 0.575460 BFGS: 374 15:52:47 -1287.606039 0.571386 BFGS: 375 15:52:49 -1287.710788 0.567311 BFGS: 376 15:52:50 -1287.816365 0.563236 BFGS: 377 15:52:51 -1287.922795 0.559160 BFGS: 378 15:52:52 -1288.030107 0.555085 BFGS: 379 15:52:53 -1288.138329 0.551010 BFGS: 380 15:52:54 -1288.247491 0.546937 BFGS: 381 15:52:55 -1288.357624 0.542866 BFGS: 382 15:52:57 -1288.468761 0.538798 BFGS: 383 15:52:58 -1288.580935 0.534733 BFGS: 384 15:52:59 -1288.694181 0.530672 BFGS: 385 15:53:00 -1288.808534 0.526616 BFGS: 386 15:53:01 -1288.924036 0.522566 BFGS: 387 15:53:03 -1289.040722 0.518522 BFGS: 388 15:53:04 -1289.158639 0.514485 BFGS: 389 15:53:05 -1289.277826 0.510456 BFGS: 390 15:53:07 -1289.398334 0.506437 BFGS: 391 15:53:09 -1289.520207 0.502428 BFGS: 392 15:53:10 -1289.643501 0.498430 BFGS: 393 15:53:13 -1289.768266 0.494445 BFGS: 394 15:53:14 -1289.894565 0.490475 BFGS: 395 15:53:15 -1290.022452 0.486520 BFGS: 396 15:53:16 -1290.151999 0.482582 BFGS: 397 15:53:18 -1290.283264 0.478664 BFGS: 398 15:53:19 -1290.416331 0.474766 BFGS: 399 15:53:20 -1290.551264 0.470891 BFGS: 400 15:53:22 -1290.688160 0.467042 BFGS: 401 15:53:23 -1290.827085 0.463220 BFGS: 402 15:53:24 -1290.968154 0.459428 BFGS: 403 15:53:25 -1291.111438 0.455670 BFGS: 404 15:53:27 -1291.257070 0.451949 BFGS: 405 15:53:28 -1291.405122 0.448269 BFGS: 406 15:53:30 -1291.555752 0.444634 BFGS: 407 15:53:31 -1291.709024 0.441048 BFGS: 408 15:53:32 -1291.865132 0.437518 BFGS: 409 15:53:33 -1292.024120 0.434049 BFGS: 410 15:53:34 -1292.186221 0.430649 BFGS: 411 15:53:35 -1292.351439 0.427324 BFGS: 412 15:53:36 -1292.520062 0.424085 BFGS: 413 15:53:38 -1292.692008 0.420940 BFGS: 414 15:53:39 -1292.867636 0.417904 BFGS: 415 15:53:41 -1293.046698 0.414986 BFGS: 416 15:53:43 -1293.229651 0.412206 BFGS: 417 15:53:45 -1293.415928 0.409576 BFGS: 418 15:53:47 -1293.606129 0.407126 BFGS: 419 15:53:48 -1293.799072 0.404868 BFGS: 420 15:53:50 -1293.995582 0.402842 BFGS: 421 15:53:51 -1294.193309 0.401063 BFGS: 422 15:53:52 -1294.393483 0.399588 BFGS: 423 15:53:54 -1294.591549 0.398418 BFGS: 424 15:53:55 -1294.789612 0.397646 BFGS: 425 15:53:56 -1294.979157 0.397224 BFGS: 426 15:53:57 -1295.164404 0.397300 BFGS: 427 15:53:58 -1295.339653 0.397806 BFGS: 428 15:53:59 -1295.780827 1.158873 BFGS: 429 15:54:00 -1296.301440 1.571443 BFGS: 430 15:54:01 -1296.778721 1.794605 BFGS: 431 15:54:03 -1297.212361 1.921641 BFGS: 432 15:54:04 -1297.609490 1.993616 BFGS: 433 15:54:06 -1297.979897 2.033085 BFGS: 434 15:54:07 -1298.331029 2.051678 BFGS: 435 15:54:08 -1298.659502 2.055463 BFGS: 436 15:54:09 -1298.987001 2.048315 BFGS: 437 15:54:10 -1299.295305 2.032103 BFGS: 438 15:54:12 -1299.631873 2.003265 BFGS: 439 15:54:12 -1299.948380 1.968655 BFGS: 440 15:54:14 -1300.296264 1.918616 BFGS: 441 15:54:14 -1300.649196 1.859173 BFGS: 442 15:54:16 -1301.031785 1.781650 BFGS: 443 15:54:17 -1301.435761 1.687997 BFGS: 444 15:54:18 -1301.872961 1.570812 BFGS: 445 15:54:19 -1302.339033 1.429833 BFGS: 446 15:54:19 -1302.836036 1.259230 BFGS: 447 15:54:21 -1303.351368 1.061207 BFGS: 448 15:54:21 -1303.868439 0.837147 BFGS: 449 15:54:22 -1304.351592 0.602921 BFGS: 450 15:54:23 -1304.756489 0.399192 BFGS: 451 15:54:24 -1305.027966 0.397740 BFGS: 452 15:54:25 -1305.130686 0.396950 BFGS: 453 15:54:26 -1305.143755 0.396737 BFGS: 454 15:54:27 -1305.153387 0.397862 BFGS: 455 15:54:28 -1305.161379 0.397091 BFGS: 456 15:54:30 -1305.170621 0.398006 BFGS: 457 15:54:31 -1305.191507 0.396704 BFGS: 458 15:54:32 -1305.209464 0.393355 BFGS: 459 15:54:33 -1305.221653 0.388282 BFGS: 460 15:54:34 -1305.228044 0.385426 BFGS: 461 15:54:35 -1305.232676 0.382445 BFGS: 462 15:54:37 -1305.234816 0.382104 BFGS: 463 15:54:39 -1305.236385 0.381823 BFGS: 464 15:54:40 -1305.236446 0.382088 BFGS: 465 15:54:41 -1305.236480 0.382276 BFGS: 466 15:54:44 -1305.236511 0.382362 BFGS: 467 15:54:46 -1305.236629 0.382520 BFGS: 468 15:54:47 -1305.236886 0.382664 BFGS: 469 15:54:48 -1305.237580 0.382781 BFGS: 470 15:54:49 -1305.239303 0.382729 BFGS: 471 15:54:51 -1305.243722 0.382165 BFGS: 472 15:54:52 -1305.254895 0.380231 BFGS: 473 15:54:54 -1305.283133 0.374807 BFGS: 474 15:54:55 -1305.320755 0.368229 BFGS: 475 15:54:57 -1305.361488 0.361991 BFGS: 476 15:54:58 -1305.404944 0.355972 BFGS: 477 15:54:59 -1305.450397 0.350104 BFGS: 478 15:55:01 -1305.497293 0.344345 BFGS: 479 15:55:02 -1305.545221 0.338670 BFGS: 480 15:55:03 -1305.593867 0.333057 BFGS: 481 15:55:05 -1305.642982 0.327494 BFGS: 482 15:55:06 -1305.692357 0.321967 BFGS: 483 15:55:07 -1305.741814 0.316469 BFGS: 484 15:55:07 -1305.791202 0.310992 BFGS: 485 15:55:08 -1305.840388 0.305528 BFGS: 486 15:55:09 -1305.889256 0.300074 BFGS: 487 15:55:10 -1305.937708 0.294683 BFGS: 488 15:55:11 -1305.985659 0.290934 BFGS: 489 15:55:12 -1306.033035 0.286866 BFGS: 490 15:55:14 -1306.079774 0.282528 BFGS: 491 15:55:15 -1306.125824 0.277963 BFGS: 492 15:55:15 -1306.171140 0.273206 BFGS: 493 15:55:16 -1306.215684 0.268286 BFGS: 494 15:55:17 -1306.259424 0.263227 BFGS: 495 15:55:18 -1306.302334 0.258050 BFGS: 496 15:55:20 -1306.344392 0.252771 BFGS: 497 15:55:21 -1306.385577 0.247406 BFGS: 498 15:55:21 -1306.425875 0.241965 BFGS: 499 15:55:23 -1306.465272 0.236458 BFGS: 500 15:55:24 -1306.503755 0.230893 BFGS: 501 15:55:25 -1306.541315 0.225277 BFGS: 502 15:55:26 -1306.577942 0.219615 BFGS: 503 15:55:27 -1306.613630 0.213912 BFGS: 504 15:55:28 -1306.648371 0.208171 BFGS: 505 15:55:29 -1306.682160 0.202397 BFGS: 506 15:55:30 -1306.714990 0.196591 BFGS: 507 15:55:31 -1306.746858 0.190755 BFGS: 508 15:55:32 -1306.777758 0.184892 BFGS: 509 15:55:33 -1306.807686 0.179003 BFGS: 510 15:55:34 -1306.836639 0.173090 BFGS: 511 15:55:36 -1306.864612 0.167152 BFGS: 512 15:55:38 -1306.891602 0.161192 BFGS: 513 15:55:39 -1306.917605 0.155209 BFGS: 514 15:55:40 -1306.942619 0.149204 BFGS: 515 15:55:42 -1306.966639 0.143178 BFGS: 516 15:55:42 -1306.989663 0.137130 BFGS: 517 15:55:43 -1307.011687 0.131062 BFGS: 518 15:55:45 -1307.032709 0.124973 BFGS: 519 15:55:45 -1307.052725 0.118864 BFGS: 520 15:55:46 -1307.071732 0.112735 BFGS: 521 15:55:47 -1307.089726 0.106585 BFGS: 522 15:55:49 -1307.106706 0.100415 BFGS: 523 15:55:49 -1307.122667 0.094225 BFGS: 524 15:55:51 -1307.137608 0.088015 BFGS: 525 15:55:52 -1307.151524 0.081785 BFGS: 526 15:55:52 -1307.164412 0.075534 BFGS: 527 15:55:53 -1307.176270 0.069263 BFGS: 528 15:55:55 -1307.187095 0.062972 BFGS: 529 15:55:56 -1307.196883 0.056659 BFGS: 530 15:55:57 -1307.205631 0.050324 BFGS: 531 15:56:00 -1307.213336 0.043968 BFGS: 532 15:56:01 -1307.219994 0.037589 BFGS: 533 15:56:02 -1307.225603 0.031188 BFGS: 534 15:56:04 -1307.230159 0.024763 BFGS: 535 15:56:05 -1307.233659 0.018312 BFGS: 536 15:56:06 -1307.236099 0.011834 BFGS: 537 15:56:06 -1307.237476 0.005321 BFGS: 538 15:56:08 -1307.237809 0.000154 BFGS: 539 15:56:09 -1307.237809 0.000128 BFGS: 540 15:56:09 -1307.237809 0.000035 BFGS: 541 15:56:10 -1307.237809 0.000010 BFGS: 542 15:56:12 -1307.237809 0.000003 BFGS: 543 15:56:13 -1307.237809 0.000001 BFGS: 544 15:56:14 -1307.237809 0.000000 BFGS: 545 15:56:15 -1307.237809 0.000000 BFGS: 546 15:56:16 -1307.237809 0.000000 Minimization converged after 546 steps. Maximum force component: 7.143794870760611e-09 eV/Angstrom Maximum stress component: 8.284402852682435e-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 = [[6.12075105e-35 5.66026609e-02 8.31766658e-01] [6.02610009e-36 9.43397339e-01 8.31766658e-01] [0.00000000e+00 5.66026609e-02 1.68233342e-01] [0.00000000e+00 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 6.01169698e-35] [9.43397339e-01 8.31766658e-01 3.30916105e-36] [5.66026609e-02 1.68233342e-01 0.00000000e+00] [9.43397339e-01 1.68233342e-01 0.00000000e+00] [1.47386319e-35 5.56602661e-01 3.31766658e-01] [0.00000000e+00 4.43397339e-01 3.31766658e-01] [2.34447414e-35 5.56602661e-01 6.68233342e-01] [4.88971395e-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 5.96347417e-35] [4.43397339e-01 3.31766658e-01 4.00400685e-36] [5.56602661e-01 6.68233342e-01 0.00000000e+00] [4.43397339e-01 6.68233342e-01 0.00000000e+00] [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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-2.33063087e-09] [-4.25467816e-09 5.34972523e-09 2.33063087e-09] [ 4.25467816e-09 -5.34972523e-09 2.33063087e-09] [-2.33063087e-09 4.25467816e-09 5.34972523e-09] [-2.33063087e-09 -4.25467816e-09 -5.34972523e-09] [ 2.33063087e-09 -4.25467816e-09 5.34972523e-09] [ 2.33063087e-09 4.25467816e-09 -5.34972523e-09] [ 5.34972523e-09 -2.33063087e-09 4.25467816e-09] [-5.34972523e-09 -2.33063087e-09 -4.25467816e-09] [ 5.34972523e-09 2.33063087e-09 -4.25467816e-09] [-5.34972523e-09 2.33063087e-09 4.25467816e-09] [ 4.25467816e-09 5.34972523e-09 -2.33063087e-09] [-4.25467816e-09 -5.34972523e-09 -2.33063087e-09] [-4.25467816e-09 5.34972523e-09 2.33063087e-09] [ 4.25467816e-09 -5.34972523e-09 2.33063087e-09] [-2.33063087e-09 4.25467816e-09 5.34972523e-09] [-2.33063087e-09 -4.25467816e-09 -5.34972523e-09] [ 2.33063087e-09 -4.25467816e-09 5.34972523e-09] [ 2.33063087e-09 4.25467816e-09 -5.34972523e-09] [ 5.34972523e-09 -2.33063087e-09 4.25467816e-09] [-5.34972523e-09 -2.33063087e-09 -4.25467816e-09] [ 5.34972523e-09 2.33063087e-09 -4.25467816e-09] [-5.34972523e-09 2.33063087e-09 4.25467816e-09] [ 4.25467816e-09 5.34972523e-09 -2.33063087e-09] [-4.25467816e-09 -5.34972523e-09 -2.33063087e-09] [-4.25467816e-09 5.34972523e-09 2.33063087e-09] [ 4.25467816e-09 -5.34972523e-09 2.33063087e-09] [-2.33063087e-09 4.25467816e-09 5.34972523e-09] [-2.33063087e-09 -4.25467816e-09 -5.34972523e-09] [ 2.33063087e-09 -4.25467816e-09 5.34972523e-09] [ 2.33063087e-09 4.25467816e-09 -5.34972523e-09] [ 5.34972523e-09 -2.33063087e-09 4.25467816e-09] [-5.34972523e-09 -2.33063087e-09 -4.25467816e-09] [ 5.34972523e-09 2.33063087e-09 -4.25467816e-09] [-5.34972523e-09 2.33063087e-09 4.25467816e-09] [-4.25467816e-09 -5.34972523e-09 2.33063087e-09] [ 4.25467816e-09 5.34972523e-09 2.33063087e-09] [ 4.25467816e-09 -5.34972523e-09 -2.33063087e-09] [-4.25467816e-09 5.34972523e-09 -2.33063087e-09] [ 2.33063087e-09 -4.25467816e-09 -5.34972523e-09] [ 2.33063087e-09 4.25467816e-09 5.34972523e-09] [-2.33063087e-09 4.25467816e-09 -5.34972523e-09] [-2.33063087e-09 -4.25467816e-09 5.34972523e-09] [-5.34972523e-09 2.33063087e-09 -4.25467816e-09] [ 5.34972523e-09 2.33063087e-09 4.25467816e-09] [-5.34972523e-09 -2.33063087e-09 4.25467816e-09] [ 5.34972523e-09 -2.33063087e-09 -4.25467816e-09] [-4.25467816e-09 -5.34972523e-09 2.33063087e-09] [ 4.25467816e-09 5.34972523e-09 2.33063087e-09] [ 4.25467816e-09 -5.34972523e-09 -2.33063087e-09] [-4.25467816e-09 5.34972523e-09 -2.33063087e-09] [ 2.33063087e-09 -4.25467816e-09 -5.34972523e-09] [ 2.33063087e-09 4.25467816e-09 5.34972523e-09] [-2.33063087e-09 4.25467816e-09 -5.34972523e-09] [-2.33063087e-09 -4.25467816e-09 5.34972523e-09] [-5.34972523e-09 2.33063087e-09 -4.25467816e-09] [ 5.34972523e-09 2.33063087e-09 4.25467816e-09] [-5.34972523e-09 -2.33063087e-09 4.25467816e-09] [ 5.34972523e-09 -2.33063087e-09 -4.25467816e-09] [-4.25467816e-09 -5.34972523e-09 2.33063087e-09] [ 4.25467816e-09 5.34972523e-09 2.33063087e-09] [ 4.25467816e-09 -5.34972523e-09 -2.33063087e-09] [-4.25467816e-09 5.34972523e-09 -2.33063087e-09] [ 2.33063087e-09 -4.25467816e-09 -5.34972523e-09] [ 2.33063087e-09 4.25467816e-09 5.34972523e-09] [-2.33063087e-09 4.25467816e-09 -5.34972523e-09] [-2.33063087e-09 -4.25467816e-09 5.34972523e-09] [-5.34972523e-09 2.33063087e-09 -4.25467816e-09] [ 5.34972523e-09 2.33063087e-09 4.25467816e-09] [-5.34972523e-09 -2.33063087e-09 4.25467816e-09] [ 5.34972523e-09 -2.33063087e-09 -4.25467816e-09] [-4.25467816e-09 -5.34972523e-09 2.33063087e-09] [ 4.25467816e-09 5.34972523e-09 2.33063087e-09] [ 4.25467816e-09 -5.34972523e-09 -2.33063087e-09] [-4.25467816e-09 5.34972523e-09 -2.33063087e-09] [ 2.33063087e-09 -4.25467816e-09 -5.34972523e-09] [ 2.33063087e-09 4.25467816e-09 5.34972523e-09] [-2.33063087e-09 4.25467816e-09 -5.34972523e-09] [-2.33063087e-09 -4.25467816e-09 5.34972523e-09] [-5.34972523e-09 2.33063087e-09 -4.25467816e-09] [ 5.34972523e-09 2.33063087e-09 4.25467816e-09] [-5.34972523e-09 -2.33063087e-09 4.25467816e-09] [ 5.34972523e-09 -2.33063087e-09 -4.25467816e-09] [-7.51902770e-10 -2.48236045e-09 1.03767255e-09] [ 7.51902770e-10 2.48236045e-09 1.03767255e-09] [ 7.51902770e-10 -2.48236045e-09 -1.03767255e-09] [-7.51902770e-10 2.48236045e-09 -1.03767255e-09] [ 1.03767255e-09 -7.51902770e-10 -2.48236045e-09] [ 1.03767255e-09 7.51902770e-10 2.48236045e-09] [-1.03767255e-09 7.51902770e-10 -2.48236045e-09] [-1.03767255e-09 -7.51902770e-10 2.48236045e-09] [-2.48236045e-09 1.03767255e-09 -7.51902770e-10] [ 2.48236045e-09 1.03767255e-09 7.51902770e-10] [-2.48236045e-09 -1.03767255e-09 7.51902770e-10] [ 2.48236045e-09 -1.03767255e-09 -7.51902770e-10] [-7.51902770e-10 -2.48236045e-09 1.03767255e-09] [ 7.51902770e-10 2.48236045e-09 1.03767255e-09] [ 7.51902770e-10 -2.48236045e-09 -1.03767255e-09] [-7.51902770e-10 2.48236045e-09 -1.03767255e-09] [ 1.03767255e-09 -7.51902770e-10 -2.48236045e-09] [ 1.03767255e-09 7.51902770e-10 2.48236045e-09] [-1.03767255e-09 7.51902770e-10 -2.48236045e-09] [-1.03767255e-09 -7.51902770e-10 2.48236045e-09] [-2.48236045e-09 1.03767255e-09 -7.51902770e-10] [ 2.48236045e-09 1.03767255e-09 7.51902770e-10] [-2.48236045e-09 -1.03767255e-09 7.51902770e-10] [ 2.48236045e-09 -1.03767255e-09 -7.51902770e-10] [-7.51902770e-10 -2.48236045e-09 1.03767255e-09] [ 7.51902770e-10 2.48236045e-09 1.03767255e-09] [ 7.51902770e-10 -2.48236045e-09 -1.03767255e-09] [-7.51902770e-10 2.48236045e-09 -1.03767255e-09] [ 1.03767255e-09 -7.51902770e-10 -2.48236045e-09] [ 1.03767255e-09 7.51902770e-10 2.48236045e-09] [-1.03767255e-09 7.51902770e-10 -2.48236045e-09] [-1.03767255e-09 -7.51902770e-10 2.48236045e-09] [-2.48236045e-09 1.03767255e-09 -7.51902770e-10] [ 2.48236045e-09 1.03767255e-09 7.51902770e-10] [-2.48236045e-09 -1.03767255e-09 7.51902770e-10] [ 2.48236045e-09 -1.03767255e-09 -7.51902770e-10] [-7.51902770e-10 -2.48236045e-09 1.03767255e-09] [ 7.51902770e-10 2.48236045e-09 1.03767255e-09] [ 7.51902770e-10 -2.48236045e-09 -1.03767255e-09] [-7.51902770e-10 2.48236045e-09 -1.03767255e-09] [ 1.03767255e-09 -7.51902770e-10 -2.48236045e-09] [ 1.03767255e-09 7.51902770e-10 2.48236045e-09] [-1.03767255e-09 7.51902770e-10 -2.48236045e-09] [-1.03767255e-09 -7.51902770e-10 2.48236045e-09] [-2.48236045e-09 1.03767255e-09 -7.51902770e-10] [ 2.48236045e-09 1.03767255e-09 7.51902770e-10] [-2.48236045e-09 -1.03767255e-09 7.51902770e-10] [ 2.48236045e-09 -1.03767255e-09 -7.51902770e-10] [ 7.51902770e-10 2.48236045e-09 -1.03767255e-09] [-7.51902770e-10 -2.48236045e-09 -1.03767255e-09] [-7.51902770e-10 2.48236045e-09 1.03767255e-09] [ 7.51902770e-10 -2.48236045e-09 1.03767255e-09] [-1.03767255e-09 7.51902770e-10 2.48236045e-09] [-1.03767255e-09 -7.51902770e-10 -2.48236045e-09] [ 1.03767255e-09 -7.51902770e-10 2.48236045e-09] [ 1.03767255e-09 7.51902770e-10 -2.48236045e-09] [ 2.48236045e-09 -1.03767255e-09 7.51902770e-10] [-2.48236045e-09 -1.03767255e-09 -7.51902770e-10] [ 2.48236045e-09 1.03767255e-09 -7.51902770e-10] [-2.48236045e-09 1.03767255e-09 7.51902770e-10] [ 7.51902770e-10 2.48236045e-09 -1.03767255e-09] [-7.51902770e-10 -2.48236045e-09 -1.03767255e-09] [-7.51902770e-10 2.48236045e-09 1.03767255e-09] [ 7.51902770e-10 -2.48236045e-09 1.03767255e-09] [-1.03767255e-09 7.51902770e-10 2.48236045e-09] [-1.03767255e-09 -7.51902770e-10 -2.48236045e-09] [ 1.03767255e-09 -7.51902770e-10 2.48236045e-09] [ 1.03767255e-09 7.51902770e-10 -2.48236045e-09] [ 2.48236045e-09 -1.03767255e-09 7.51902770e-10] [-2.48236045e-09 -1.03767255e-09 -7.51902770e-10] [ 2.48236045e-09 1.03767255e-09 -7.51902770e-10] [-2.48236045e-09 1.03767255e-09 7.51902770e-10] [ 7.51902770e-10 2.48236045e-09 -1.03767255e-09] [-7.51902770e-10 -2.48236045e-09 -1.03767255e-09] [-7.51902770e-10 2.48236045e-09 1.03767255e-09] [ 7.51902770e-10 -2.48236045e-09 1.03767255e-09] [-1.03767255e-09 7.51902770e-10 2.48236045e-09] [-1.03767255e-09 -7.51902770e-10 -2.48236045e-09] [ 1.03767255e-09 -7.51902770e-10 2.48236045e-09] [ 1.03767255e-09 7.51902770e-10 -2.48236045e-09] [ 2.48236045e-09 -1.03767255e-09 7.51902770e-10] [-2.48236045e-09 -1.03767255e-09 -7.51902770e-10] [ 2.48236045e-09 1.03767255e-09 -7.51902770e-10] [-2.48236045e-09 1.03767255e-09 7.51902770e-10] [ 7.51902770e-10 2.48236045e-09 -1.03767255e-09] [-7.51902770e-10 -2.48236045e-09 -1.03767255e-09] [-7.51902770e-10 2.48236045e-09 1.03767255e-09] [ 7.51902770e-10 -2.48236045e-09 1.03767255e-09] [-1.03767255e-09 7.51902770e-10 2.48236045e-09] [-1.03767255e-09 -7.51902770e-10 -2.48236045e-09] [ 1.03767255e-09 -7.51902770e-10 2.48236045e-09] [ 1.03767255e-09 7.51902770e-10 -2.48236045e-09] [ 2.48236045e-09 -1.03767255e-09 7.51902770e-10] [-2.48236045e-09 -1.03767255e-09 -7.51902770e-10] [ 2.48236045e-09 1.03767255e-09 -7.51902770e-10] [-2.48236045e-09 1.03767255e-09 7.51902770e-10]] stress = [8.28440285e-11 8.28440285e-11 8.28440285e-11 0.00000000e+00 0.00000000e+00 1.10427130e-33] energy per atom = -5.446824203497965 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0