element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:30:20 -362.503144 0.517400 BFGS: 1 16:30:20 -362.993948 0.323463 BFGS: 2 16:30:21 -363.400757 0.295277 BFGS: 3 16:30:21 -363.836946 0.341146 BFGS: 4 16:30:21 -364.249657 0.279309 BFGS: 5 16:30:21 -364.713575 0.353078 BFGS: 6 16:30:22 -365.201305 0.416044 BFGS: 7 16:30:22 -365.804260 0.487532 BFGS: 8 16:30:22 -366.393620 0.597649 BFGS: 9 16:30:22 -367.145586 0.799761 BFGS: 10 16:30:22 -368.243323 1.315720 BFGS: 11 16:30:22 -369.625629 1.936995 BFGS: 12 16:30:22 -375.173117 2.370532 BFGS: 13 16:30:22 -382.426075 3.825176 BFGS: 14 16:30:22 -396.144027 5.741539 BFGS: 15 16:30:22 -417.937908 7.840662 BFGS: 16 16:30:23 -447.969194 10.027803 BFGS: 17 16:30:23 -485.665160 12.265587 BFGS: 18 16:30:23 -530.455641 14.595910 BFGS: 19 16:30:23 -582.007140 17.022370 BFGS: 20 16:30:23 -639.778551 19.199666 BFGS: 21 16:30:24 -702.141039 20.340044 BFGS: 22 16:30:24 -765.506615 19.017620 BFGS: 23 16:30:24 -824.617113 12.912758 BFGS: 24 16:30:25 -861.141522 11.151616 BFGS: 25 16:30:25 -887.361629 12.786415 BFGS: 26 16:30:26 -909.940683 14.135258 BFGS: 27 16:30:26 -929.113626 14.414358 BFGS: 28 16:30:27 -943.211829 11.587565 BFGS: 29 16:30:27 -948.738264 11.686770 BFGS: 30 16:30:27 -949.030395 9.370350 BFGS: 31 16:30:27 -948.566650 6.080206 BFGS: 32 16:30:27 -946.993724 2.915625 BFGS: 33 16:30:28 -944.207431 2.636918 BFGS: 34 16:30:28 -940.946391 2.896790 BFGS: 35 16:30:28 -937.560097 3.075325 BFGS: 36 16:30:29 -934.189261 4.009381 BFGS: 37 16:30:29 -930.902039 4.969194 BFGS: 38 16:30:29 -927.737632 5.804831 BFGS: 39 16:30:30 -924.721893 6.526706 BFGS: 40 16:30:30 -921.877230 7.139535 BFGS: 41 16:30:30 -919.232058 7.644780 BFGS: 42 16:30:30 -916.831363 8.044074 BFGS: 43 16:30:30 -914.753077 8.344450 BFGS: 44 16:30:31 -913.132234 8.574415 BFGS: 45 16:30:31 -911.735266 8.827713 BFGS: 46 16:30:31 -910.793369 9.068923 BFGS: 47 16:30:31 -910.598588 11.708052 BFGS: 48 16:30:31 -911.303966 16.302799 BFGS: 49 16:30:31 -912.854707 21.613328 BFGS: 50 16:30:31 -914.947627 27.116445 BFGS: 51 16:30:31 -921.800528 33.261548 BFGS: 52 16:30:31 -926.835494 38.066809 BFGS: 53 16:30:31 -936.445519 39.991552 BFGS: 54 16:30:31 -948.034414 37.241640 BFGS: 55 16:30:32 -958.586594 31.319595 BFGS: 56 16:30:32 -971.921278 34.133167 BFGS: 57 16:30:32 -984.254822 33.686283 BFGS: 58 16:30:32 -997.564560 24.244567 BFGS: 59 16:30:32 -1006.981016 12.183675 BFGS: 60 16:30:32 -1011.754003 2.651893 BFGS: 61 16:30:32 -1013.788695 2.805141 BFGS: 62 16:30:32 -1015.760419 3.796575 BFGS: 63 16:30:32 -1017.772569 3.568283 BFGS: 64 16:30:32 -1019.713289 5.710870 BFGS: 65 16:30:32 -1022.434171 3.313271 BFGS: 66 16:30:32 -1024.989233 2.072716 BFGS: 67 16:30:32 -1027.454421 1.808826 BFGS: 68 16:30:32 -1029.886197 1.605305 BFGS: 69 16:30:32 -1032.312990 1.476049 BFGS: 70 16:30:32 -1034.744950 1.404966 BFGS: 71 16:30:33 -1037.183624 1.370862 BFGS: 72 16:30:33 -1039.627248 1.357476 BFGS: 73 16:30:33 -1042.072983 1.354537 BFGS: 74 16:30:33 -1044.517755 1.356023 BFGS: 75 16:30:33 -1046.958543 1.377262 BFGS: 76 16:30:33 -1049.392473 1.397420 BFGS: 77 16:30:33 -1051.816840 1.414351 BFGS: 78 16:30:33 -1054.229110 1.427872 BFGS: 79 16:30:33 -1056.626910 1.437965 BFGS: 80 16:30:33 -1059.008023 1.444797 BFGS: 81 16:30:33 -1061.370384 1.448694 BFGS: 82 16:30:34 -1063.712075 1.450089 BFGS: 83 16:30:34 -1066.031322 1.449464 BFGS: 84 16:30:34 -1068.326486 1.447306 BFGS: 85 16:30:34 -1070.596049 1.444072 BFGS: 86 16:30:34 -1072.838593 1.440179 BFGS: 87 16:30:34 -1075.052769 1.436001 BFGS: 88 16:30:34 -1077.237257 1.431886 BFGS: 89 16:30:34 -1079.390718 1.428186 BFGS: 90 16:30:34 -1081.511752 1.425273 BFGS: 91 16:30:34 -1083.598932 1.423520 BFGS: 92 16:30:34 -1085.650848 1.423273 BFGS: 93 16:30:34 -1087.666104 1.424883 BFGS: 94 16:30:34 -1089.643285 1.428737 BFGS: 95 16:30:34 -1091.580940 1.435289 BFGS: 96 16:30:34 -1093.477581 1.445059 BFGS: 97 16:30:34 -1095.331680 1.455534 BFGS: 98 16:30:34 -1097.141520 1.464569 BFGS: 99 16:30:34 -1098.905274 1.474921 BFGS: 100 16:30:34 -1100.621227 1.487734 BFGS: 101 16:30:34 -1102.287761 1.522258 BFGS: 102 16:30:34 -1103.903323 1.767287 BFGS: 103 16:30:34 -1105.466504 2.053346 BFGS: 104 16:30:35 -1106.976058 2.335720 BFGS: 105 16:30:35 -1108.430943 2.613406 BFGS: 106 16:30:35 -1109.830347 2.881163 BFGS: 107 16:30:35 -1111.173697 3.137255 BFGS: 108 16:30:35 -1112.460666 3.377978 BFGS: 109 16:30:35 -1113.691176 3.602014 BFGS: 110 16:30:35 -1114.865375 3.807168 BFGS: 111 16:30:35 -1115.983625 3.992943 BFGS: 112 16:30:35 -1117.046481 4.158689 BFGS: 113 16:30:35 -1118.054670 4.304769 BFGS: 114 16:30:35 -1119.009068 4.431686 BFGS: 115 16:30:35 -1119.910829 4.540189 BFGS: 116 16:30:35 -1120.761326 4.781451 BFGS: 117 16:30:35 -1121.558011 5.142343 BFGS: 118 16:30:35 -1122.290860 5.262194 BFGS: 119 16:30:35 -1122.975677 5.082705 BFGS: 120 16:30:35 -1123.629684 4.674490 BFGS: 121 16:30:35 -1124.255194 4.172316 BFGS: 122 16:30:35 -1124.849699 3.661018 BFGS: 123 16:30:35 -1125.411793 3.171008 BFGS: 124 16:30:35 -1125.941497 2.999716 BFGS: 125 16:30:35 -1126.439501 3.121632 BFGS: 126 16:30:35 -1126.906602 3.233668 BFGS: 127 16:30:35 -1127.343683 3.339389 BFGS: 128 16:30:35 -1127.751742 3.440780 BFGS: 129 16:30:35 -1128.131853 3.551661 BFGS: 130 16:30:35 -1128.483845 3.674984 BFGS: 131 16:30:36 -1128.809876 3.801073 BFGS: 132 16:30:36 -1129.113488 3.923934 BFGS: 133 16:30:36 -1129.397211 4.040522 BFGS: 134 16:30:36 -1129.662966 4.149169 BFGS: 135 16:30:36 -1129.912192 4.249141 BFGS: 136 16:30:36 -1130.145943 4.340405 BFGS: 137 16:30:36 -1130.364989 4.423406 BFGS: 138 16:30:36 -1130.569903 4.498887 BFGS: 139 16:30:36 -1130.761130 4.567723 BFGS: 140 16:30:36 -1130.939050 4.630809 BFGS: 141 16:30:36 -1131.104007 4.688972 BFGS: 142 16:30:36 -1131.256383 4.727385 BFGS: 143 16:30:36 -1131.401994 4.598063 BFGS: 144 16:30:36 -1131.544773 4.558218 BFGS: 145 16:30:36 -1132.037335 3.718234 BFGS: 146 16:30:36 -1132.364021 3.922867 BFGS: 147 16:30:36 -1133.004448 4.086949 BFGS: 148 16:30:36 -1133.232944 3.573504 BFGS: 149 16:30:37 -1133.599358 4.398462 BFGS: 150 16:30:37 -1134.003599 4.520583 BFGS: 151 16:30:37 -1133.935979 3.459912 BFGS: 152 16:30:37 -1133.997956 3.628999 BFGS: 153 16:30:37 -1133.895321 3.427488 BFGS: 154 16:30:37 -1134.284891 2.930369 BFGS: 155 16:30:37 -1134.537648 2.621248 BFGS: 156 16:30:37 -1134.683493 2.323419 BFGS: 157 16:30:37 -1134.692970 1.873930 BFGS: 158 16:30:37 -1134.548468 1.694230 BFGS: 159 16:30:37 -1134.276573 1.807530 BFGS: 160 16:30:37 -1133.968787 1.786491 BFGS: 161 16:30:37 -1133.727156 1.673940 BFGS: 162 16:30:37 -1133.461909 1.551309 BFGS: 163 16:30:37 -1133.174452 1.455828 BFGS: 164 16:30:37 -1132.884785 1.384254 BFGS: 165 16:30:37 -1132.597434 1.342992 BFGS: 166 16:30:37 -1132.328465 1.454716 BFGS: 167 16:30:37 -1132.065058 1.469894 BFGS: 168 16:30:37 -1131.838788 1.609012 BFGS: 169 16:30:37 -1131.591361 1.452962 BFGS: 170 16:30:37 -1135.636062 19.424962 BFGS: 171 16:30:37 -1178.142627 78.534746 BFGS: 172 16:30:37 -1269.554769 103.175224 BFGS: 173 16:30:37 -1294.299739 99.482350 BFGS: 174 16:30:37 -1337.643450 77.190422 BFGS: 175 16:30:37 -1395.805759 27.196342 BFGS: 176 16:30:37 -1411.925135 11.818681 BFGS: 177 16:30:38 -1417.148815 5.244992 BFGS: 178 16:30:38 -1417.884928 5.008173 BFGS: 179 16:30:38 -1418.978879 4.879657 BFGS: 180 16:30:38 -1419.583531 3.222798 BFGS: 181 16:30:38 -1419.504769 1.324788 BFGS: 182 16:30:38 -1419.082533 1.551705 BFGS: 183 16:30:38 -1418.615220 1.599925 BFGS: 184 16:30:38 -1418.198184 1.782255 BFGS: 185 16:30:38 -1417.739167 1.820622 BFGS: 186 16:30:38 -1417.376911 1.949641 BFGS: 187 16:30:38 -1416.968493 1.980254 BFGS: 188 16:30:38 -1416.519359 1.894090 BFGS: 189 16:30:38 -1416.045141 1.861688 BFGS: 190 16:30:38 -1415.571902 1.848102 BFGS: 191 16:30:38 -1415.101435 1.833356 BFGS: 192 16:30:38 -1414.633997 1.829219 BFGS: 193 16:30:38 -1414.170848 1.818890 BFGS: 194 16:30:38 -1413.711181 1.810655 BFGS: 195 16:30:38 -1413.255227 1.809161 BFGS: 196 16:30:38 -1412.803351 1.810222 BFGS: 197 16:30:38 -1412.355780 1.814989 BFGS: 198 16:30:38 -1411.912681 1.821162 BFGS: 199 16:30:38 -1411.474749 1.834160 BFGS: 200 16:30:38 -1411.042492 1.847729 BFGS: 201 16:30:38 -1410.619866 1.874991 BFGS: 202 16:30:38 -1410.210806 2.137298 BFGS: 203 16:30:38 -1409.836992 3.072982 BFGS: 204 16:30:38 -1409.535037 4.457373 BFGS: 205 16:30:38 -1409.263605 5.349706 BFGS: 206 16:30:39 -1409.013862 5.939499 BFGS: 207 16:30:39 -1408.780982 6.360417 BFGS: 208 16:30:39 -1408.561470 6.675415 BFGS: 209 16:30:39 -1408.353009 6.917219 BFGS: 210 16:30:39 -1408.153992 7.104269 BFGS: 211 16:30:39 -1407.963180 7.247642 BFGS: 212 16:30:39 -1407.774431 7.366020 BFGS: 213 16:30:39 -1407.588589 7.456402 BFGS: 214 16:30:39 -1407.406813 7.515588 BFGS: 215 16:30:39 -1407.230250 7.539300 BFGS: 216 16:30:39 -1407.060442 7.522101 BFGS: 217 16:30:39 -1406.899492 7.457781 BFGS: 218 16:30:39 -1406.750008 7.340037 BFGS: 219 16:30:39 -1406.614799 7.163202 BFGS: 220 16:30:39 -1406.496443 6.922873 BFGS: 221 16:30:39 -1406.397010 6.617108 BFGS: 222 16:30:39 -1406.317871 6.249396 BFGS: 223 16:30:39 -1406.259295 5.832661 BFGS: 224 16:30:39 -1406.220000 5.390154 BFGS: 225 16:30:39 -1406.197272 4.949810 BFGS: 226 16:30:39 -1406.187796 4.535013 BFGS: 227 16:30:39 -1406.188614 4.158700 BFGS: 228 16:30:39 -1406.197574 3.823360 BFGS: 229 16:30:39 -1406.220213 3.590796 BFGS: 230 16:30:40 -1406.249234 3.381497 BFGS: 231 16:30:40 -1406.283010 3.178196 BFGS: 232 16:30:40 -1406.319902 2.969315 BFGS: 233 16:30:40 -1406.357259 2.741213 BFGS: 234 16:30:40 -1406.553358 3.867905 BFGS: 235 16:30:40 -1406.565575 3.183437 BFGS: 236 16:30:40 -1406.618065 2.889926 BFGS: 237 16:30:40 -1406.680649 2.663086 BFGS: 238 16:30:40 -1406.750910 2.471012 BFGS: 239 16:30:40 -1406.828071 2.302208 BFGS: 240 16:30:40 -1406.911825 2.187199 BFGS: 241 16:30:40 -1407.002048 2.181899 BFGS: 242 16:30:40 -1407.098686 2.178437 BFGS: 243 16:30:40 -1407.201700 2.176739 BFGS: 244 16:30:40 -1407.311025 2.176732 BFGS: 245 16:30:40 -1407.426543 2.178317 BFGS: 246 16:30:41 -1407.548058 2.181338 BFGS: 247 16:30:41 -1407.675293 2.185567 BFGS: 248 16:30:41 -1407.807893 2.190706 BFGS: 249 16:30:41 -1407.945458 2.196404 BFGS: 250 16:30:41 -1408.087589 2.202307 BFGS: 251 16:30:41 -1408.233946 2.208111 BFGS: 252 16:30:41 -1408.403625 2.482544 BFGS: 253 16:30:41 -1408.581028 2.472654 BFGS: 254 16:30:41 -1408.764791 2.476333 BFGS: 255 16:30:41 -1408.948984 2.469098 BFGS: 256 16:30:41 -1409.133122 2.466809 BFGS: 257 16:30:42 -1409.314858 2.459065 BFGS: 258 16:30:42 -1409.494497 2.451854 BFGS: 259 16:30:42 -1409.671666 2.442109 BFGS: 260 16:30:42 -1409.846895 2.432445 BFGS: 261 16:30:42 -1410.020274 2.422228 BFGS: 262 16:30:42 -1410.192133 2.412647 BFGS: 263 16:30:42 -1410.362618 2.404245 BFGS: 264 16:30:42 -1410.531912 2.398320 BFGS: 265 16:30:42 -1410.700124 2.398088 BFGS: 266 16:30:42 -1410.866859 2.415175 BFGS: 267 16:30:43 -1411.029436 2.440713 BFGS: 268 16:30:43 -1411.202418 2.615945 BFGS: 269 16:30:43 -1411.504363 3.056621 BFGS: 270 16:30:43 -1411.890867 3.199383 BFGS: 271 16:30:43 -1412.230875 3.175641 BFGS: 272 16:30:43 -1412.532414 3.005572 BFGS: 273 16:30:43 -1412.824614 2.797195 BFGS: 274 16:30:43 -1413.139065 2.759147 BFGS: 275 16:30:43 -1413.474018 2.773802 BFGS: 276 16:30:43 -1413.868195 2.826026 BFGS: 277 16:30:43 -1414.265622 2.977078 BFGS: 278 16:30:44 -1414.633911 2.884082 BFGS: 279 16:30:44 -1415.016295 2.955088 BFGS: 280 16:30:44 -1415.433838 2.876220 BFGS: 281 16:30:44 -1415.837940 2.830973 BFGS: 282 16:30:44 -1416.244793 2.791274 BFGS: 283 16:30:44 -1416.656235 2.756589 BFGS: 284 16:30:44 -1417.073454 2.726838 BFGS: 285 16:30:44 -1417.497484 2.701564 BFGS: 286 16:30:44 -1417.929238 2.679902 BFGS: 287 16:30:44 -1418.369473 2.660449 BFGS: 288 16:30:44 -1418.818855 2.642400 BFGS: 289 16:30:45 -1419.277908 2.625618 BFGS: 290 16:30:45 -1419.746635 2.610201 BFGS: 291 16:30:45 -1420.224028 2.596536 BFGS: 292 16:30:45 -1420.707395 2.585432 BFGS: 293 16:30:45 -1421.191903 2.578319 BFGS: 294 16:30:45 -1421.671595 2.577457 BFGS: 295 16:30:45 -1422.143944 2.585874 BFGS: 296 16:30:45 -1422.617305 2.606306 BFGS: 297 16:30:45 -1423.109648 2.637963 BFGS: 298 16:30:45 -1423.650556 2.679862 BFGS: 299 16:30:45 -1424.253222 2.729097 BFGS: 300 16:30:45 -1424.920899 3.157956 BFGS: 301 16:30:45 -1425.657151 4.244260 BFGS: 302 16:30:45 -1426.465824 5.372027 BFGS: 303 16:30:45 -1427.349883 6.520378 BFGS: 304 16:30:45 -1428.310282 7.665605 BFGS: 305 16:30:45 -1429.344999 8.778478 BFGS: 306 16:30:46 -1430.448152 9.822995 BFGS: 307 16:30:46 -1431.609255 10.756737 BFGS: 308 16:30:46 -1432.812795 11.533543 BFGS: 309 16:30:46 -1434.038473 12.108588 BFGS: 310 16:30:46 -1435.262084 12.446086 BFGS: 311 16:30:46 -1436.470453 12.537093 BFGS: 312 16:30:46 -1437.666436 12.366843 BFGS: 313 16:30:46 -1438.847690 11.906713 BFGS: 314 16:30:46 -1440.002472 11.119861 BFGS: 315 16:30:46 -1441.106336 9.980804 BFGS: 316 16:30:46 -1442.123715 8.512401 BFGS: 317 16:30:46 -1443.018571 6.822968 BFGS: 318 16:30:46 -1443.771470 5.100421 BFGS: 319 16:30:46 -1444.392643 4.564984 BFGS: 320 16:30:46 -1444.919688 4.587681 BFGS: 321 16:30:46 -1445.396221 4.582374 BFGS: 322 16:30:46 -1445.853319 4.556760 BFGS: 323 16:30:46 -1446.308502 4.515561 BFGS: 324 16:30:46 -1446.770231 4.460864 BFGS: 325 16:30:46 -1447.241486 4.393584 BFGS: 326 16:30:46 -1447.721789 4.314189 BFGS: 327 16:30:46 -1448.208182 4.223030 BFGS: 328 16:30:46 -1448.695640 4.120574 BFGS: 329 16:30:46 -1449.177283 4.007620 BFGS: 330 16:30:46 -1449.644696 4.262003 BFGS: 331 16:30:46 -1450.088659 4.503558 BFGS: 332 16:30:46 -1450.500485 4.690072 BFGS: 333 16:30:47 -1450.873845 4.834735 BFGS: 334 16:30:47 -1451.206498 4.956152 BFGS: 335 16:30:47 -1451.500890 5.075793 BFGS: 336 16:30:47 -1451.763078 5.212650 BFGS: 337 16:30:47 -1452.000657 5.377070 BFGS: 338 16:30:47 -1452.220965 5.568616 BFGS: 339 16:30:47 -1452.430223 5.780680 BFGS: 340 16:30:47 -1452.633320 6.004837 BFGS: 341 16:30:47 -1452.833952 6.233428 BFGS: 342 16:30:47 -1453.034842 6.460397 BFGS: 343 16:30:47 -1453.237951 6.681357 BFGS: 344 16:30:47 -1453.444653 6.893444 BFGS: 345 16:30:47 -1453.655869 7.094989 BFGS: 346 16:30:47 -1453.872176 7.285230 BFGS: 347 16:30:47 -1454.093894 7.464003 BFGS: 348 16:30:47 -1454.321152 7.631558 BFGS: 349 16:30:47 -1454.553946 7.788395 BFGS: 350 16:30:47 -1454.792177 7.935153 BFGS: 351 16:30:47 -1455.035684 8.072528 BFGS: 352 16:30:47 -1455.284267 8.201226 BFGS: 353 16:30:47 -1455.537703 8.321944 BFGS: 354 16:30:48 -1455.795757 8.435341 BFGS: 355 16:30:48 -1456.058192 8.542033 BFGS: 356 16:30:48 -1456.324775 8.642597 BFGS: 357 16:30:48 -1456.595278 8.737567 BFGS: 358 16:30:48 -1456.869481 8.827437 BFGS: 359 16:30:48 -1457.147176 8.912664 BFGS: 360 16:30:48 -1457.428165 8.993676 BFGS: 361 16:30:48 -1457.712259 9.070869 BFGS: 362 16:30:48 -1457.999283 9.144619 BFGS: 363 16:30:48 -1458.289068 9.215282 BFGS: 364 16:30:48 -1458.581454 9.283201 BFGS: 365 16:30:48 -1458.876287 9.348718 BFGS: 366 16:30:48 -1459.173409 9.412187 BFGS: 367 16:30:48 -1459.472649 9.474004 BFGS: 368 16:30:48 -1459.773762 9.534706 BFGS: 369 16:30:49 -1460.075735 9.595608 BFGS: 370 16:30:49 -1460.379075 9.661750 BFGS: 371 16:30:49 -1460.683974 9.724212 BFGS: 372 16:30:49 -1460.990725 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-2220.187932 0.132790 BFGS: 1829 16:31:41 -2220.187921 0.129924 BFGS: 1830 16:31:41 -2220.187956 0.124816 BFGS: 1831 16:31:41 -2220.188082 0.116143 BFGS: 1832 16:31:41 -2220.188392 0.124910 BFGS: 1833 16:31:41 -2220.189011 0.141175 BFGS: 1834 16:31:41 -2220.189968 0.128285 BFGS: 1835 16:31:41 -2220.190903 0.074420 BFGS: 1836 16:31:42 -2220.191339 0.025365 BFGS: 1837 16:31:42 -2220.191397 0.007504 BFGS: 1838 16:31:42 -2220.191364 0.003470 BFGS: 1839 16:31:42 -2220.191323 0.000829 BFGS: 1840 16:31:42 -2220.191282 0.000121 BFGS: 1841 16:31:42 -2220.191240 0.000148 BFGS: 1842 16:31:42 -2220.191199 0.000106 BFGS: 1843 16:31:42 -2220.191158 0.000092 BFGS: 1844 16:31:42 -2220.191118 0.000853 BFGS: 1845 16:31:42 -2220.191078 0.000236 BFGS: 1846 16:31:42 -2220.191038 0.000148 BFGS: 1847 16:31:42 -2220.190999 0.000089 BFGS: 1848 16:31:42 -2220.190960 0.000165 BFGS: 1849 16:31:42 -2220.190921 0.000197 BFGS: 1850 16:31:42 -2220.190882 0.000297 BFGS: 1851 16:31:42 -2220.190844 0.000187 BFGS: 1852 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BFGS: 1971 16:31:46 -2220.187917 0.000049 BFGS: 1972 16:31:46 -2220.187902 0.000002 BFGS: 1973 16:31:47 -2220.187888 0.000049 BFGS: 1974 16:31:47 -2220.187874 0.000001 BFGS: 1975 16:31:47 -2220.187860 0.000046 BFGS: 1976 16:31:47 -2220.187846 0.000002 BFGS: 1977 16:31:47 -2220.187832 0.000044 BFGS: 1978 16:31:47 -2220.187818 0.000000 BFGS: 1979 16:31:47 -2220.187805 0.000046 BFGS: 1980 16:31:47 -2220.187791 0.000002 BFGS: 1981 16:31:47 -2220.187778 0.000047 BFGS: 1982 16:31:47 -2220.187765 0.000001 BFGS: 1983 16:31:47 -2220.187751 0.000043 BFGS: 1984 16:31:47 -2220.187738 0.000002 BFGS: 1985 16:31:47 -2220.187725 0.000041 BFGS: 1986 16:31:47 -2220.187712 0.000000 BFGS: 1987 16:31:47 -2220.187700 0.000043 BFGS: 1988 16:31:47 -2220.187687 0.000002 BFGS: 1989 16:31:47 -2220.187674 0.000044 BFGS: 1990 16:31:47 -2220.187662 0.000000 BFGS: 1991 16:31:47 -2220.187650 0.000041 BFGS: 1992 16:31:47 -2220.187637 0.000002 BFGS: 1993 16:31:47 -2220.187625 0.000039 BFGS: 1994 16:31:47 -2220.187613 0.000000 BFGS: 1995 16:31:47 -2220.187601 0.000041 BFGS: 1996 16:31:47 -2220.187589 0.000002 BFGS: 1997 16:31:47 -2220.187577 0.000041 BFGS: 1998 16:31:47 -2220.187566 0.000000 BFGS: 1999 16:31:47 -2220.187554 0.000039 BFGS: 2000 16:31:47 -2220.187543 0.000002 BFGS: 2001 16:31:48 -2220.187531 0.000037 BFGS: 2002 16:31:48 -2220.187520 0.000000 BFGS: 2003 16:31:48 -2220.187509 0.000038 BFGS: 2004 16:31:48 -2220.187498 0.000002 BFGS: 2005 16:31:48 -2220.187486 0.000039 BFGS: 2006 16:31:48 -2220.187476 0.000000 BFGS: 2007 16:31:48 -2220.187465 0.000036 BFGS: 2008 16:31:48 -2220.187454 0.000002 BFGS: 2009 16:31:48 -2220.187443 0.000034 BFGS: 2010 16:31:48 -2220.187433 0.000000 BFGS: 2011 16:31:48 -2220.187422 0.000036 BFGS: 2012 16:31:48 -2220.187412 0.000002 BFGS: 2013 16:31:48 -2220.187401 0.000037 BFGS: 2014 16:31:48 -2220.187391 0.000000 BFGS: 2015 16:31:48 -2220.187381 0.000034 BFGS: 2016 16:31:48 -2220.187371 0.000002 BFGS: 2017 16:31:48 -2220.187361 0.000032 BFGS: 2018 16:31:48 -2220.187351 0.000000 BFGS: 2019 16:31:48 -2220.187341 0.000034 BFGS: 2020 16:31:48 -2220.187331 0.000002 BFGS: 2021 16:31:48 -2220.187321 0.000035 BFGS: 2022 16:31:48 -2220.187312 0.000000 BFGS: 2023 16:31:48 -2220.187302 0.000032 BFGS: 2024 16:31:48 -2220.187293 0.000001 BFGS: 2025 16:31:48 -2220.187283 0.000031 BFGS: 2026 16:31:48 -2220.187274 0.000000 BFGS: 2027 16:31:48 -2220.187265 0.000032 BFGS: 2028 16:31:49 -2220.187256 0.000002 BFGS: 2029 16:31:49 -2220.187246 0.000033 BFGS: 2030 16:31:49 -2220.187237 0.000000 BFGS: 2031 16:31:49 -2220.187228 0.000030 BFGS: 2032 16:31:49 -2220.187220 0.000001 BFGS: 2033 16:31:49 -2220.187211 0.000029 BFGS: 2034 16:31:49 -2220.187202 0.000000 BFGS: 2035 16:31:49 -2220.187193 0.000030 BFGS: 2036 16:31:49 -2220.187185 0.000001 BFGS: 2037 16:31:49 -2220.187176 0.000031 BFGS: 2038 16:31:49 -2220.187168 0.000000 BFGS: 2039 16:31:49 -2220.187159 0.000029 BFGS: 2040 16:31:49 -2220.187151 0.000001 BFGS: 2041 16:31:49 -2220.187143 0.000027 BFGS: 2042 16:31:49 -2220.187135 0.000000 BFGS: 2043 16:31:49 -2220.187127 0.000028 BFGS: 2044 16:31:49 -2220.187118 0.000001 BFGS: 2045 16:31:49 -2220.187110 0.000029 BFGS: 2046 16:31:49 -2220.187103 0.000000 BFGS: 2047 16:31:49 -2220.187095 0.000027 BFGS: 2048 16:31:49 -2220.187087 0.000001 BFGS: 2049 16:31:49 -2220.187079 0.000025 BFGS: 2050 16:31:49 -2220.187071 0.000000 BFGS: 2051 16:31:49 -2220.187064 0.000026 BFGS: 2052 16:31:49 -2220.187056 0.000001 BFGS: 2053 16:31:49 -2220.187049 0.000027 BFGS: 2054 16:31:49 -2220.187041 0.000000 BFGS: 2055 16:31:49 -2220.187034 0.000025 BFGS: 2056 16:31:50 -2220.187027 0.000001 BFGS: 2057 16:31:50 -2220.187019 0.000024 BFGS: 2058 16:31:50 -2220.187012 0.000000 BFGS: 2059 16:31:50 -2220.187005 0.000025 BFGS: 2060 16:31:50 -2220.186998 0.000001 BFGS: 2061 16:31:50 -2220.186991 0.000026 BFGS: 2062 16:31:50 -2220.186984 0.000000 BFGS: 2063 16:31:50 -2220.186977 0.000024 BFGS: 2064 16:31:50 -2220.186970 0.000001 BFGS: 2065 16:31:50 -2220.186963 0.000023 BFGS: 2066 16:31:50 -2220.186957 0.000000 BFGS: 2067 16:31:50 -2220.186950 0.000023 BFGS: 2068 16:31:50 -2220.186943 0.000001 BFGS: 2069 16:31:50 -2220.186937 0.000024 BFGS: 2070 16:31:50 -2220.186930 0.000000 BFGS: 2071 16:31:50 -2220.186924 0.000023 BFGS: 2072 16:31:50 -2220.186917 0.000001 BFGS: 2073 16:31:50 -2220.186911 0.000021 BFGS: 2074 16:31:50 -2220.186905 0.000000 BFGS: 2075 16:31:50 -2220.186898 0.000022 BFGS: 2076 16:31:50 -2220.186892 0.000001 BFGS: 2077 16:31:50 -2220.186886 0.000023 BFGS: 2078 16:31:50 -2220.186880 0.000000 BFGS: 2079 16:31:50 -2220.186874 0.000021 BFGS: 2080 16:31:50 -2220.186868 0.000001 BFGS: 2081 16:31:50 -2220.186862 0.000020 BFGS: 2082 16:31:50 -2220.186856 0.000000 Minimization converged after 2082 steps. Maximum force component: 5.598901176079517e-09 eV/Angstrom Maximum stress component: 2.5370714692890655e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.17384094 0.17384094 0.17384094] [0.82615906 0.82615906 0.17384094] [0.82615906 0.17384094 0.82615906] [0.17384094 0.82615906 0.82615906] [0.67384094 0.67384094 0.67384094] [0.32615906 0.32615906 0.67384094] [0.32615906 0.67384094 0.32615906] [0.67384094 0.32615906 0.32615906] [0.0658192 0.0658192 0.2801822 ] [0.9341808 0.9341808 0.2801822 ] [0.9341808 0.0658192 0.7198178 ] [0.0658192 0.9341808 0.7198178 ] [0.2801822 0.0658192 0.0658192 ] [0.2801822 0.9341808 0.9341808 ] [0.7198178 0.9341808 0.0658192 ] [0.7198178 0.0658192 0.9341808 ] [0.0658192 0.2801822 0.0658192 ] [0.9341808 0.2801822 0.9341808 ] [0.0658192 0.7198178 0.9341808 ] [0.9341808 0.7198178 0.0658192 ] [0.5658192 0.5658192 0.7801822 ] [0.4341808 0.4341808 0.7801822 ] [0.4341808 0.5658192 0.2198178 ] [0.5658192 0.4341808 0.2198178 ] [0.7801822 0.5658192 0.5658192 ] [0.7801822 0.4341808 0.4341808 ] [0.2198178 0.4341808 0.5658192 ] [0.2198178 0.5658192 0.4341808 ] [0.5658192 0.7801822 0.5658192 ] [0.4341808 0.7801822 0.4341808 ] [0.5658192 0.2198178 0.4341808 ] [0.4341808 0.2198178 0.5658192 ] [0.42321001 0.94742125 0.8158075 ] [0.57678999 0.05257875 0.8158075 ] [0.57678999 0.94742125 0.1841925 ] [0.42321001 0.05257875 0.1841925 ] [0.8158075 0.42321001 0.94742125] [0.8158075 0.57678999 0.05257875] [0.1841925 0.57678999 0.94742125] [0.1841925 0.42321001 0.05257875] [0.94742125 0.8158075 0.42321001] [0.05257875 0.8158075 0.57678999] [0.94742125 0.1841925 0.57678999] [0.05257875 0.1841925 0.42321001] [0.94742125 0.42321001 0.8158075 ] [0.05257875 0.57678999 0.8158075 ] [0.94742125 0.57678999 0.1841925 ] [0.05257875 0.42321001 0.1841925 ] [0.42321001 0.8158075 0.94742125] [0.57678999 0.8158075 0.05257875] [0.57678999 0.1841925 0.94742125] [0.42321001 0.1841925 0.05257875] [0.8158075 0.94742125 0.42321001] [0.8158075 0.05257875 0.57678999] [0.1841925 0.94742125 0.57678999] [0.1841925 0.05257875 0.42321001] [0.92321001 0.44742125 0.3158075 ] [0.07678999 0.55257875 0.3158075 ] [0.07678999 0.44742125 0.6841925 ] [0.92321001 0.55257875 0.6841925 ] [0.3158075 0.92321001 0.44742125] [0.3158075 0.07678999 0.55257875] [0.6841925 0.07678999 0.44742125] [0.6841925 0.92321001 0.55257875] [0.44742125 0.3158075 0.92321001] [0.55257875 0.3158075 0.07678999] [0.44742125 0.6841925 0.07678999] [0.55257875 0.6841925 0.92321001] [0.44742125 0.92321001 0.3158075 ] [0.55257875 0.07678999 0.3158075 ] [0.44742125 0.07678999 0.6841925 ] [0.55257875 0.92321001 0.6841925 ] [0.92321001 0.3158075 0.44742125] [0.07678999 0.3158075 0.55257875] [0.07678999 0.6841925 0.44742125] [0.92321001 0.6841925 0.55257875] [0.3158075 0.44742125 0.92321001] [0.3158075 0.55257875 0.07678999] [0.6841925 0.44742125 0.07678999] [0.6841925 0.55257875 0.92321001]] cellpar = Cell([[7.609698512524548, 1.5841672285266694e-32, -1.1480904824247547e-33], [4.0841219721001244e-32, 7.609698512524548, -6.071235372260312e-20], [1.1481703782417485e-33, -6.0712353722477e-20, 7.609698512524548]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.84091633e-11 5.84091633e-11 5.84091633e-11] [-5.84091633e-11 -5.84091633e-11 5.84091633e-11] [-5.84091633e-11 5.84091633e-11 -5.84091633e-11] [ 5.84091633e-11 -5.84091633e-11 -5.84091633e-11] [ 5.84091633e-11 5.84091633e-11 5.84091633e-11] [-5.84091633e-11 -5.84091633e-11 5.84091633e-11] [-5.84091633e-11 5.84091633e-11 -5.84091633e-11] [ 5.84091633e-11 -5.84091633e-11 -5.84091633e-11] [-1.46676041e-09 -1.46676041e-09 -2.27927842e-09] [ 1.46676041e-09 1.46676041e-09 -2.27927842e-09] [ 1.46676041e-09 -1.46676041e-09 2.27927842e-09] [-1.46676041e-09 1.46676041e-09 2.27927842e-09] [-2.27927842e-09 -1.46676041e-09 -1.46676041e-09] [-2.27927842e-09 1.46676041e-09 1.46676041e-09] [ 2.27927842e-09 1.46676041e-09 -1.46676041e-09] [ 2.27927842e-09 -1.46676041e-09 1.46676041e-09] [-1.46676041e-09 -2.27927842e-09 -1.46676041e-09] [ 1.46676041e-09 -2.27927842e-09 1.46676041e-09] [-1.46676041e-09 2.27927842e-09 1.46676041e-09] [ 1.46676041e-09 2.27927842e-09 -1.46676041e-09] [-1.46676041e-09 -1.46676041e-09 -2.27927842e-09] [ 1.46676041e-09 1.46676041e-09 -2.27927842e-09] [ 1.46676041e-09 -1.46676041e-09 2.27927842e-09] [-1.46676041e-09 1.46676041e-09 2.27927842e-09] [-2.27927842e-09 -1.46676041e-09 -1.46676041e-09] [-2.27927842e-09 1.46676041e-09 1.46676041e-09] [ 2.27927842e-09 1.46676041e-09 -1.46676041e-09] [ 2.27927842e-09 -1.46676041e-09 1.46676041e-09] [-1.46676041e-09 -2.27927842e-09 -1.46676041e-09] [ 1.46676041e-09 -2.27927842e-09 1.46676041e-09] [-1.46676041e-09 2.27927842e-09 1.46676041e-09] [ 1.46676041e-09 2.27927842e-09 -1.46676041e-09] [ 4.17727536e-09 3.91212093e-09 -5.59890118e-09] [-4.17727536e-09 -3.91212093e-09 -5.59890118e-09] [-4.17727536e-09 3.91212093e-09 5.59890118e-09] [ 4.17727536e-09 -3.91212093e-09 5.59890118e-09] [-5.59890118e-09 4.17727536e-09 3.91212093e-09] [-5.59890118e-09 -4.17727536e-09 -3.91212093e-09] [ 5.59890118e-09 -4.17727536e-09 3.91212093e-09] [ 5.59890118e-09 4.17727536e-09 -3.91212093e-09] [ 3.91212093e-09 -5.59890118e-09 4.17727536e-09] [-3.91212093e-09 -5.59890118e-09 -4.17727536e-09] [ 3.91212093e-09 5.59890118e-09 -4.17727536e-09] [-3.91212093e-09 5.59890118e-09 4.17727536e-09] [ 3.91212093e-09 4.17727536e-09 -5.59890118e-09] [-3.91212093e-09 -4.17727536e-09 -5.59890118e-09] [ 3.91212093e-09 -4.17727536e-09 5.59890118e-09] [-3.91212093e-09 4.17727536e-09 5.59890118e-09] [ 4.17727536e-09 -5.59890118e-09 3.91212093e-09] [-4.17727536e-09 -5.59890118e-09 -3.91212093e-09] [-4.17727536e-09 5.59890118e-09 3.91212093e-09] [ 4.17727536e-09 5.59890118e-09 -3.91212093e-09] [-5.59890118e-09 3.91212093e-09 4.17727536e-09] [-5.59890118e-09 -3.91212093e-09 -4.17727536e-09] [ 5.59890118e-09 3.91212093e-09 -4.17727536e-09] [ 5.59890118e-09 -3.91212093e-09 4.17727536e-09] [ 4.17727536e-09 3.91212093e-09 -5.59890118e-09] [-4.17727536e-09 -3.91212093e-09 -5.59890118e-09] [-4.17727536e-09 3.91212093e-09 5.59890118e-09] [ 4.17727536e-09 -3.91212093e-09 5.59890118e-09] [-5.59890118e-09 4.17727536e-09 3.91212093e-09] [-5.59890118e-09 -4.17727536e-09 -3.91212093e-09] [ 5.59890118e-09 -4.17727536e-09 3.91212093e-09] [ 5.59890118e-09 4.17727536e-09 -3.91212093e-09] [ 3.91212093e-09 -5.59890118e-09 4.17727536e-09] [-3.91212093e-09 -5.59890118e-09 -4.17727536e-09] [ 3.91212093e-09 5.59890118e-09 -4.17727536e-09] [-3.91212093e-09 5.59890118e-09 4.17727536e-09] [ 3.91212093e-09 4.17727536e-09 -5.59890118e-09] [-3.91212093e-09 -4.17727536e-09 -5.59890118e-09] [ 3.91212093e-09 -4.17727536e-09 5.59890118e-09] [-3.91212093e-09 4.17727536e-09 5.59890118e-09] [ 4.17727536e-09 -5.59890118e-09 3.91212093e-09] [-4.17727536e-09 -5.59890118e-09 -3.91212093e-09] [-4.17727536e-09 5.59890118e-09 3.91212093e-09] [ 4.17727536e-09 5.59890118e-09 -3.91212093e-09] [-5.59890118e-09 3.91212093e-09 4.17727536e-09] [-5.59890118e-09 -3.91212093e-09 -4.17727536e-09] [ 5.59890118e-09 3.91212093e-09 -4.17727536e-09] [ 5.59890118e-09 -3.91212093e-09 4.17727536e-09]] stress = [ 2.53707147e-11 2.53707147e-11 2.53707147e-11 1.15247870e-33 -3.56885272e-60 1.76836387e-59] energy per atom = -27.075449462136238 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0