element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:15:45 -1426.711306 34.4080 BFGS: 1 15:15:45 -1428.172959 34.1761 BFGS: 2 15:15:45 -1428.490388 34.5280 BFGS: 3 15:15:45 -1428.505127 33.7648 BFGS: 4 15:15:45 -1428.494897 33.5655 BFGS: 5 15:15:45 -1428.333983 33.3700 BFGS: 6 15:15:45 -1428.037627 33.1777 BFGS: 7 15:15:45 -1427.618689 33.5408 BFGS: 8 15:15:45 -1426.970591 33.3531 BFGS: 9 15:15:45 -1426.223110 32.6187 BFGS: 10 15:15:45 -1425.492258 32.4367 BFGS: 11 15:15:45 -1424.665711 32.2567 BFGS: 12 15:15:45 -1423.756018 32.0788 BFGS: 13 15:15:45 -1422.774544 31.9027 BFGS: 14 15:15:45 -1421.730664 31.7285 BFGS: 15 15:15:45 -1420.632141 31.5560 BFGS: 16 15:15:45 -1419.485544 31.3853 BFGS: 17 15:15:45 -1418.297105 31.2161 BFGS: 18 15:15:45 -1417.073199 31.6467 BFGS: 19 15:15:45 -1415.795136 30.8825 BFGS: 20 15:15:45 -1414.570725 30.7177 BFGS: 21 15:15:45 -1413.310696 31.1466 BFGS: 22 15:15:45 -1412.000227 30.3916 BFGS: 23 15:15:45 -1410.740615 30.2303 BFGS: 24 15:15:45 -1409.445578 30.0698 BFGS: 25 15:15:45 -1408.121349 29.9106 BFGS: 26 15:15:45 -1406.771773 29.7527 BFGS: 27 15:15:45 -1405.401292 29.5960 BFGS: 28 15:15:45 -1404.012293 29.4406 BFGS: 29 15:15:45 -1402.607295 28.6984 BFGS: 30 15:15:45 -1401.250822 28.5470 BFGS: 31 15:15:45 -1399.871426 28.3963 BFGS: 32 15:15:45 -1398.472509 28.2467 BFGS: 33 15:15:45 -1397.058389 28.0982 BFGS: 34 15:15:45 -1395.630638 27.9509 BFGS: 35 15:15:45 -1394.192103 27.8046 BFGS: 36 15:15:46 -1392.743786 27.6594 BFGS: 37 15:15:46 -1391.287381 27.5154 BFGS: 38 15:15:46 -1389.825088 28.0699 BFGS: 39 15:15:46 -1388.368914 27.9261 BFGS: 40 15:15:46 -1386.904204 27.0891 BFGS: 41 15:15:46 -1385.495001 28.0148 BFGS: 42 15:15:46 -1384.088538 26.8091 BFGS: 43 15:15:46 -1382.754493 25.8477 BFGS: 44 15:15:46 -1381.460392 25.7102 BFGS: 45 15:15:46 -1380.131265 25.5731 BFGS: 46 15:15:46 -1378.775919 26.3340 BFGS: 47 15:15:46 -1377.403247 25.3025 BFGS: 48 15:15:46 -1376.078018 25.1688 BFGS: 49 15:15:46 -1374.726669 25.0355 BFGS: 50 15:15:46 -1373.355203 24.9031 BFGS: 51 15:15:46 -1371.967378 25.6581 BFGS: 52 15:15:46 -1370.571968 24.6420 BFGS: 53 15:15:46 -1369.217897 24.5130 BFGS: 54 15:15:46 -1367.843684 24.3842 BFGS: 55 15:15:46 -1366.453324 24.2563 BFGS: 56 15:15:46 -1365.050588 24.9273 BFGS: 57 15:15:46 -1363.641022 24.0039 BFGS: 58 15:15:46 -1362.262901 23.8790 BFGS: 59 15:15:46 -1360.869214 23.7545 BFGS: 60 15:15:46 -1359.463969 24.4212 BFGS: 61 15:15:46 -1358.050261 23.5085 BFGS: 62 15:15:47 -1356.665086 23.3868 BFGS: 63 15:15:47 -1355.266115 23.2655 BFGS: 64 15:15:47 -1353.856189 23.1449 BFGS: 65 15:15:47 -1352.437666 23.0253 BFGS: 66 15:15:47 -1351.012656 23.7607 BFGS: 67 15:15:47 -1349.586380 22.7891 BFGS: 68 15:15:47 -1348.187681 22.6722 BFGS: 69 15:15:47 -1346.779077 23.3293 BFGS: 70 15:15:47 -1345.362655 23.2854 BFGS: 71 15:15:47 -1343.937284 22.3248 BFGS: 72 15:15:47 -1342.535888 22.2105 BFGS: 73 15:15:47 -1341.125528 22.0967 BFGS: 74 15:15:47 -1339.709221 22.7483 BFGS: 75 15:15:47 -1338.287848 21.8717 BFGS: 76 15:15:47 -1336.885699 21.7602 BFGS: 77 15:15:47 -1335.475558 21.6492 BFGS: 78 15:15:47 -1334.059967 21.5389 BFGS: 79 15:15:47 -1332.640351 21.4294 BFGS: 80 15:15:47 -1331.218702 22.5789 BFGS: 81 15:15:47 -1329.800159 21.9650 BFGS: 82 15:15:47 -1328.389490 21.1056 BFGS: 83 15:15:47 -1326.992975 20.9986 BFGS: 84 15:15:47 -1325.590420 21.7083 BFGS: 85 15:15:47 -1324.181909 21.6007 BFGS: 86 15:15:48 -1322.769119 20.6816 BFGS: 87 15:15:48 -1321.371769 20.5773 BFGS: 88 15:15:48 -1319.971575 21.7049 BFGS: 89 15:15:48 -1318.566744 21.1764 BFGS: 90 15:15:48 -1317.166446 20.2682 BFGS: 91 15:15:48 -1315.778320 20.1662 BFGS: 92 15:15:48 -1314.386846 21.2830 BFGS: 93 15:15:48 -1312.989021 20.7618 BFGS: 94 15:15:48 -1311.594841 19.8641 BFGS: 95 15:15:48 -1310.211411 19.7645 BFGS: 96 15:15:49 -1308.824352 20.4569 BFGS: 97 15:15:49 -1307.430427 19.5672 BFGS: 98 15:15:49 -1306.049009 20.1911 BFGS: 99 15:15:49 -1304.658460 19.3723 BFGS: 100 15:15:49 -1303.278552 19.9940 BFGS: 101 15:15:49 -1301.890598 19.1799 BFGS: 102 15:15:49 -1300.512611 19.7992 BFGS: 103 15:15:49 -1299.127058 18.9898 BFGS: 104 15:15:50 -1297.749712 18.8955 BFGS: 105 15:15:50 -1296.370455 18.8017 BFGS: 106 15:15:50 -1294.990125 18.7084 BFGS: 107 15:15:50 -1293.609522 18.6158 BFGS: 108 15:15:50 -1292.231080 19.6905 BFGS: 109 15:15:50 -1290.847112 18.4326 BFGS: 110 15:15:50 -1289.476982 18.3417 BFGS: 111 15:15:50 -1288.105529 18.2512 BFGS: 112 15:15:51 -1286.733789 18.1611 BFGS: 113 15:15:51 -1285.362512 18.0717 BFGS: 114 15:15:51 -1283.993591 18.7382 BFGS: 115 15:15:51 -1282.621736 18.5871 BFGS: 116 15:15:51 -1281.251877 18.5584 BFGS: 117 15:15:51 -1279.883329 18.4087 BFGS: 118 15:15:51 -1278.515354 17.6331 BFGS: 119 15:15:51 -1277.158981 18.8625 BFGS: 120 15:15:52 -1275.794447 17.4612 BFGS: 121 15:15:52 -1274.443485 17.3757 BFGS: 122 15:15:52 -1273.092847 17.2906 BFGS: 123 15:15:52 -1271.742491 17.2060 BFGS: 124 15:15:52 -1270.393508 17.1219 BFGS: 125 15:15:52 -1269.045948 17.0385 BFGS: 126 15:15:52 -1267.700252 16.9556 BFGS: 127 15:15:52 -1266.356564 16.8732 BFGS: 128 15:15:52 -1265.015074 16.7914 BFGS: 129 15:15:52 -1263.676027 16.7100 BFGS: 130 15:15:52 -1262.340543 17.2962 BFGS: 131 15:15:52 -1261.002402 16.5486 BFGS: 132 15:15:52 -1259.671676 16.4686 BFGS: 133 15:15:52 -1258.343004 16.3889 BFGS: 134 15:15:52 -1257.016279 16.3096 BFGS: 135 15:15:52 -1255.691849 16.2308 BFGS: 136 15:15:52 -1254.369786 16.1526 BFGS: 137 15:15:52 -1253.050746 16.0747 BFGS: 138 15:15:52 -1251.733582 15.9973 BFGS: 139 15:15:52 -1250.419294 15.9204 BFGS: 140 15:15:52 -1249.107432 15.8440 BFGS: 141 15:15:52 -1247.798312 15.7680 BFGS: 142 15:15:52 -1246.491715 15.6924 BFGS: 143 15:15:52 -1245.188008 15.6173 BFGS: 144 15:15:52 -1243.887049 15.5425 BFGS: 145 15:15:52 -1242.588779 15.4682 BFGS: 146 15:15:52 -1241.293018 15.3943 BFGS: 147 15:15:52 -1240.000069 15.3208 BFGS: 148 15:15:52 -1238.709985 15.2478 BFGS: 149 15:15:52 -1237.422421 15.1751 BFGS: 150 15:15:52 -1236.137961 15.1028 BFGS: 151 15:15:52 -1234.856055 15.0310 BFGS: 152 15:15:52 -1233.576691 14.9595 BFGS: 153 15:15:52 -1232.300138 14.8884 BFGS: 154 15:15:52 -1231.026291 14.8178 BFGS: 155 15:15:52 -1229.755468 14.7475 BFGS: 156 15:15:52 -1228.487011 14.6776 BFGS: 157 15:15:52 -1227.221455 14.6081 BFGS: 158 15:15:52 -1225.958566 14.5389 BFGS: 159 15:15:52 -1224.698456 14.4701 BFGS: 160 15:15:52 -1223.441144 14.4017 BFGS: 161 15:15:52 -1222.186471 14.3336 BFGS: 162 15:15:52 -1220.934251 14.2660 BFGS: 163 15:15:52 -1219.684877 14.1987 BFGS: 164 15:15:52 -1218.437918 14.1318 BFGS: 165 15:15:52 -1217.193988 14.0652 BFGS: 166 15:15:52 -1215.952650 13.9990 BFGS: 167 15:15:52 -1214.713843 13.9332 BFGS: 168 15:15:52 -1213.477579 13.8677 BFGS: 169 15:15:52 -1212.244162 13.8026 BFGS: 170 15:15:52 -1211.013320 13.7378 BFGS: 171 15:15:52 -1209.785111 13.6734 BFGS: 172 15:15:52 -1208.559355 13.6093 BFGS: 173 15:15:52 -1207.336383 13.5456 BFGS: 174 15:15:52 -1206.115892 13.4822 BFGS: 175 15:15:53 -1204.898057 13.4192 BFGS: 176 15:15:53 -1203.682779 13.3565 BFGS: 177 15:15:53 -1202.470140 13.2941 BFGS: 178 15:15:53 -1201.260359 13.2320 BFGS: 179 15:15:53 -1200.052731 13.1703 BFGS: 180 15:15:53 -1198.847681 13.1090 BFGS: 181 15:15:53 -1197.645194 13.0479 BFGS: 182 15:15:53 -1196.445443 12.9872 BFGS: 183 15:15:53 -1195.248076 12.9268 BFGS: 184 15:15:53 -1194.053212 12.8668 BFGS: 185 15:15:53 -1192.861081 12.8070 BFGS: 186 15:15:53 -1191.671293 12.7476 BFGS: 187 15:15:53 -1190.483916 12.6885 BFGS: 188 15:15:53 -1189.299199 12.6297 BFGS: 189 15:15:53 -1188.116994 12.5711 BFGS: 190 15:15:53 -1186.937153 12.5129 BFGS: 191 15:15:53 -1185.759967 12.4550 BFGS: 192 15:15:53 -1184.585195 12.3975 BFGS: 193 15:15:53 -1183.412985 12.3402 BFGS: 194 15:15:53 -1182.242958 12.2833 BFGS: 195 15:15:53 -1181.075481 12.2266 BFGS: 196 15:15:53 -1179.910580 12.1702 BFGS: 197 15:15:53 -1178.748112 12.1142 BFGS: 198 15:15:53 -1177.588179 12.0584 BFGS: 199 15:15:53 -1176.430638 12.0029 BFGS: 200 15:15:53 -1175.275298 11.9477 BFGS: 201 15:15:53 -1174.122659 11.8928 BFGS: 202 15:15:53 -1172.972171 11.8382 BFGS: 203 15:15:53 -1171.824180 11.7838 BFGS: 204 15:15:53 -1170.678463 11.7298 BFGS: 205 15:15:53 -1169.535132 11.6760 BFGS: 206 15:15:53 -1168.394318 11.6226 BFGS: 207 15:15:53 -1167.255814 11.5694 BFGS: 208 15:15:53 -1166.119549 11.5165 BFGS: 209 15:15:53 -1164.985699 11.4638 BFGS: 210 15:15:53 -1163.854196 11.4115 BFGS: 211 15:15:53 -1162.725093 11.3594 BFGS: 212 15:15:53 -1161.598294 11.3075 BFGS: 213 15:15:53 -1160.473968 11.2560 BFGS: 214 15:15:53 -1159.351753 11.2047 BFGS: 215 15:15:53 -1158.231765 11.1537 BFGS: 216 15:15:53 -1157.114307 11.1029 BFGS: 217 15:15:53 -1155.999154 11.0524 BFGS: 218 15:15:53 -1154.886260 11.0022 BFGS: 219 15:15:53 -1153.775559 10.9522 BFGS: 220 15:15:53 -1152.667227 10.6471 BFGS: 221 15:15:53 -1151.562409 10.5983 BFGS: 222 15:15:53 -1150.459888 10.5498 BFGS: 223 15:15:53 -1149.359641 10.5015 BFGS: 224 15:15:53 -1148.261539 10.4535 BFGS: 225 15:15:53 -1147.165848 10.4057 BFGS: 226 15:15:53 -1146.072100 10.3582 BFGS: 227 15:15:53 -1144.980526 10.3109 BFGS: 228 15:15:53 -1143.891120 10.2639 BFGS: 229 15:15:53 -1142.803979 10.2172 BFGS: 230 15:15:53 -1141.719050 10.1707 BFGS: 231 15:15:53 -1140.636361 9.7566 BFGS: 232 15:15:53 -1139.557875 9.7112 BFGS: 233 15:15:53 -1138.481327 9.6661 BFGS: 234 15:15:53 -1137.406912 9.6212 BFGS: 235 15:15:53 -1136.334734 9.5766 BFGS: 236 15:15:53 -1135.264655 9.5322 BFGS: 237 15:15:53 -1134.196556 9.4880 BFGS: 238 15:15:53 -1133.130892 9.4441 BFGS: 239 15:15:53 -1132.067111 9.4004 BFGS: 240 15:15:54 -1131.005574 9.3569 BFGS: 241 15:15:54 -1129.946128 9.3137 BFGS: 242 15:15:54 -1128.888851 9.2707 BFGS: 243 15:15:54 -1127.833604 9.2280 BFGS: 244 15:15:54 -1126.780858 9.1854 BFGS: 245 15:15:54 -1125.730046 9.1430 BFGS: 246 15:15:54 -1124.681143 9.1009 BFGS: 247 15:15:54 -1123.634490 9.0591 BFGS: 248 15:15:54 -1122.589968 9.0174 BFGS: 249 15:15:54 -1121.547483 8.9759 BFGS: 250 15:15:54 -1120.507105 8.9347 BFGS: 251 15:15:54 -1119.468840 8.8937 BFGS: 252 15:15:54 -1118.432666 8.8529 BFGS: 253 15:15:54 -1117.398761 8.8123 BFGS: 254 15:15:54 -1116.366839 8.7719 BFGS: 255 15:15:54 -1115.336832 8.7317 BFGS: 256 15:15:54 -1114.308979 8.6917 BFGS: 257 15:15:54 -1113.283275 8.6519 BFGS: 258 15:15:54 -1112.259457 8.6124 BFGS: 259 15:15:54 -1111.237771 8.5730 BFGS: 260 15:15:54 -1110.218081 8.5338 BFGS: 261 15:15:54 -1109.200502 8.4949 BFGS: 262 15:15:54 -1108.185462 8.4560 BFGS: 263 15:15:54 -1107.171781 8.4174 BFGS: 264 15:15:54 -1106.160253 8.3791 BFGS: 265 15:15:54 -1105.151079 8.3408 BFGS: 266 15:15:54 -1104.143566 8.3029 BFGS: 267 15:15:54 -1103.138527 8.2650 BFGS: 268 15:15:54 -1102.135077 8.2274 BFGS: 269 15:15:54 -1101.133591 8.1900 BFGS: 270 15:15:54 -1100.134150 8.1528 BFGS: 271 15:15:54 -1099.136672 8.1157 BFGS: 272 15:15:54 -1098.141335 8.0789 BFGS: 273 15:15:54 -1097.147808 8.0422 BFGS: 274 15:15:54 -1096.156450 8.0057 BFGS: 275 15:15:54 -1095.166811 7.9694 BFGS: 276 15:15:54 -1094.179273 7.9333 BFGS: 277 15:15:54 -1093.193494 7.8974 BFGS: 278 15:15:54 -1092.210349 7.8616 BFGS: 279 15:15:54 -1091.228617 7.8260 BFGS: 280 15:15:54 -1090.248962 7.7906 BFGS: 281 15:15:54 -1089.271002 7.7554 BFGS: 282 15:15:55 -1088.295004 7.7204 BFGS: 283 15:15:55 -1087.320886 7.6856 BFGS: 284 15:15:55 -1086.348883 7.6509 BFGS: 285 15:15:55 -1085.378633 7.6164 BFGS: 286 15:15:55 -1084.410291 7.5821 BFGS: 287 15:15:55 -1083.444019 7.5479 BFGS: 288 15:15:55 -1082.479434 7.5140 BFGS: 289 15:15:55 -1081.516844 7.4802 BFGS: 290 15:15:55 -1080.556179 7.4465 BFGS: 291 15:15:55 -1079.597587 7.4130 BFGS: 292 15:15:55 -1078.640580 7.3797 BFGS: 293 15:15:55 -1077.685543 7.3466 BFGS: 294 15:15:55 -1076.732350 7.3136 BFGS: 295 15:15:55 -1075.780995 7.2808 BFGS: 296 15:15:55 -1074.831450 7.2481 BFGS: 297 15:15:55 -1073.884081 7.2156 BFGS: 298 15:15:55 -1072.938384 7.1833 BFGS: 299 15:15:55 -1071.994323 7.1511 BFGS: 300 15:15:55 -1071.052254 7.1191 BFGS: 301 15:15:55 -1070.112052 7.0873 BFGS: 302 15:15:55 -1069.173588 7.0556 BFGS: 303 15:15:55 -1068.237022 7.0241 BFGS: 304 15:15:55 -1067.302180 6.9927 BFGS: 305 15:15:55 -1066.369254 6.9615 BFGS: 306 15:15:55 -1065.438150 6.9304 BFGS: 307 15:15:55 -1064.508735 6.8995 BFGS: 308 15:15:55 -1063.581287 6.8688 BFGS: 309 15:15:55 -1062.655522 6.8382 BFGS: 310 15:15:55 -1061.731661 6.8077 BFGS: 311 15:15:55 -1060.809660 6.7774 BFGS: 312 15:15:55 -1059.889268 6.7472 BFGS: 313 15:15:55 -1058.970750 6.7172 BFGS: 314 15:15:55 -1058.053961 6.6874 BFGS: 315 15:15:55 -1057.138851 6.6576 BFGS: 316 15:15:55 -1056.225640 6.6281 BFGS: 317 15:15:55 -1055.314189 6.5987 BFGS: 318 15:15:55 -1054.404533 6.5694 BFGS: 319 15:15:55 -1053.496518 6.5402 BFGS: 320 15:15:55 -1052.590386 6.5112 BFGS: 321 15:15:55 -1051.686004 6.4824 BFGS: 322 15:15:55 -1050.783421 6.4536 BFGS: 323 15:15:55 -1049.882452 6.4251 BFGS: 324 15:15:55 -1048.983186 6.3966 BFGS: 325 15:15:55 -1048.085786 6.3683 BFGS: 326 15:15:56 -1047.189978 6.3402 BFGS: 327 15:15:56 -1046.296411 6.3121 BFGS: 328 15:15:56 -1045.404076 6.2842 BFGS: 329 15:15:56 -1044.513393 6.2565 BFGS: 330 15:15:56 -1043.624676 6.2288 BFGS: 331 15:15:56 -1042.737432 6.2014 BFGS: 332 15:15:56 -1041.851877 6.1740 BFGS: 333 15:15:56 -1040.967998 6.1468 BFGS: 334 15:15:56 -1040.086042 6.1197 BFGS: 335 15:15:56 -1039.205602 6.0928 BFGS: 336 15:15:56 -1038.326810 6.0660 BFGS: 337 15:15:56 -1037.449634 6.0393 BFGS: 338 15:15:56 -1036.574207 6.0127 BFGS: 339 15:15:56 -1035.700435 5.9863 BFGS: 340 15:15:56 -1034.828273 5.9600 BFGS: 341 15:15:56 -1033.957763 5.9339 BFGS: 342 15:15:56 -1033.088975 5.9078 BFGS: 343 15:15:56 -1032.222041 5.8819 BFGS: 344 15:15:56 -1031.356476 5.8561 BFGS: 345 15:15:56 -1030.492658 5.8304 BFGS: 346 15:15:56 -1029.630446 5.8049 BFGS: 347 15:15:56 -1028.769832 5.7794 BFGS: 348 15:15:56 -1027.910835 5.7541 BFGS: 349 15:15:56 -1027.053511 5.7290 BFGS: 350 15:15:56 -1026.197882 5.7039 BFGS: 351 15:15:56 -1025.343729 5.6790 BFGS: 352 15:15:56 -1024.491321 5.6542 BFGS: 353 15:15:56 -1023.640526 5.6295 BFGS: 354 15:15:56 -1022.791245 5.6049 BFGS: 355 15:15:56 -1021.943598 5.5804 BFGS: 356 15:15:56 -1021.097586 5.5561 BFGS: 357 15:15:56 -1020.253153 5.5318 BFGS: 358 15:15:56 -1019.410269 5.5077 BFGS: 359 15:15:56 -1018.569064 5.4837 BFGS: 360 15:15:56 -1017.729377 5.4598 BFGS: 361 15:15:56 -1016.891504 5.4360 BFGS: 362 15:15:56 -1016.054965 5.4124 BFGS: 363 15:15:56 -1015.220036 5.3888 BFGS: 364 15:15:56 -1014.386709 5.3654 BFGS: 365 15:15:56 -1013.554859 5.3421 BFGS: 366 15:15:56 -1012.724698 5.3189 BFGS: 367 15:15:56 -1011.896012 5.2958 BFGS: 368 15:15:56 -1011.068902 5.2728 BFGS: 369 15:15:56 -1010.243339 5.2499 BFGS: 370 15:15:56 -1009.419277 5.2271 BFGS: 371 15:15:56 -1008.596778 5.2045 BFGS: 372 15:15:56 -1007.775878 5.1819 BFGS: 373 15:15:57 -1006.956508 5.1595 BFGS: 374 15:15:57 -1006.138609 5.1371 BFGS: 375 15:15:57 -1005.322333 5.1149 BFGS: 376 15:15:57 -1004.507444 5.0927 BFGS: 377 15:15:57 -1003.694184 5.0707 BFGS: 378 15:15:57 -1002.882437 5.0488 BFGS: 379 15:15:57 -1002.072183 5.0270 BFGS: 380 15:15:57 -1001.263480 5.0052 BFGS: 381 15:15:57 -1000.456225 4.9836 BFGS: 382 15:15:57 -999.650544 4.9621 BFGS: 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15:18:40 -843.532095 0.0001 BFGS: 9966 15:18:40 -843.532095 0.0001 BFGS: 9967 15:18:40 -843.532094 0.0001 BFGS: 9968 15:18:40 -843.533351 0.0935 BFGS: 9969 15:18:40 -843.532094 0.0001 BFGS: 9970 15:18:40 -843.532095 0.0001 BFGS: 9971 15:18:40 -843.532095 0.0001 BFGS: 9972 15:18:40 -843.532094 0.0001 BFGS: 9973 15:18:40 -843.532095 0.0001 BFGS: 9974 15:18:40 -843.532095 0.0001 BFGS: 9975 15:18:40 -843.529284 0.2311 BFGS: 9976 15:18:40 -843.532094 0.0001 BFGS: 9977 15:18:40 -843.533350 0.0935 BFGS: 9978 15:18:40 -843.533350 0.0935 BFGS: 9979 15:18:40 -843.532094 0.0001 BFGS: 9980 15:18:41 -843.532095 0.0001 BFGS: 9981 15:18:41 -843.532095 0.0001 BFGS: 9982 15:18:41 -843.530351 0.2677 BFGS: 9983 15:18:41 -843.532095 0.0001 BFGS: 9984 15:18:41 -843.529284 0.2311 BFGS: 9985 15:18:41 -843.532094 0.0001 BFGS: 9986 15:18:41 -843.532094 0.0001 BFGS: 9987 15:18:41 -843.532095 0.0001 BFGS: 9988 15:18:41 -843.532095 0.0001 BFGS: 9989 15:18:41 -843.533350 0.0935 BFGS: 9990 15:18:41 -843.532094 0.0001 BFGS: 9991 15:18:41 -843.532095 0.0001 BFGS: 9992 15:18:41 -843.532095 0.0001 BFGS: 9993 15:18:41 -843.530351 0.2677 BFGS: 9994 15:18:41 -843.532095 0.0001 BFGS: 9995 15:18:41 -843.532094 0.0001 BFGS: 9996 15:18:41 -843.532095 0.0001 BFGS: 9997 15:18:41 -843.532095 0.0001 BFGS: 9998 15:18:41 -843.529284 0.2311 BFGS: 9999 15:18:41 -843.532094 0.0001 BFGS: 10000 15:18:41 -843.529284 0.2311 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.9551614508737246e-05 eV/Angstrom Maximum stress component: 0.0014848105006055852 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'] basis = [[3.33333330e-01 6.66666670e-01 7.47978320e-01] [6.66666663e-01 3.33333337e-01 7.47978320e-01] [6.66666663e-01 3.33333337e-01 2.52021680e-01] [3.33333330e-01 6.66666670e-01 2.52021680e-01] [8.10231828e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 8.10231834e-01 0.00000000e+00] [1.89768166e-01 1.89768172e-01 3.88865228e-35] [1.89768166e-01 3.33333361e-09 3.09773421e-35] [9.99999997e-01 1.89768172e-01 7.49122772e-35] [8.10231828e-01 8.10231834e-01 0.00000000e+00] [8.92639036e-01 7.85278083e-01 5.00000000e-01] [2.14721917e-01 1.07360964e-01 5.00000000e-01] [8.92639036e-01 1.07360964e-01 5.00000000e-01] [1.07360957e-01 2.14721924e-01 5.00000000e-01] [7.85278076e-01 8.92639043e-01 5.00000000e-01] [1.07360957e-01 8.92639043e-01 5.00000000e-01] [4.05073234e-01 3.33333361e-09 7.46496253e-01] [9.99999997e-01 4.05073241e-01 7.46496253e-01] [5.94926759e-01 5.94926766e-01 7.46496253e-01] [5.94926759e-01 3.33333361e-09 7.46496253e-01] [9.99999997e-01 5.94926766e-01 7.46496253e-01] [4.05073234e-01 4.05073241e-01 7.46496253e-01] [9.99999997e-01 4.05073241e-01 2.53503747e-01] [4.05073234e-01 3.33333361e-09 2.53503747e-01] [5.94926759e-01 5.94926766e-01 2.53503747e-01] [9.99999997e-01 5.94926766e-01 2.53503747e-01] [5.94926759e-01 3.33333361e-09 2.53503747e-01] [4.05073234e-01 4.05073241e-01 2.53503747e-01] [7.77034145e-01 5.54068301e-01 7.54110792e-01] [4.45931699e-01 2.22965855e-01 7.54110792e-01] [7.77034145e-01 2.22965855e-01 7.54110792e-01] [2.22965848e-01 4.45931706e-01 7.54110792e-01] [5.54068294e-01 7.77034152e-01 7.54110792e-01] [2.22965848e-01 7.77034152e-01 7.54110792e-01] [5.54068294e-01 7.77034152e-01 2.45889208e-01] [2.22965848e-01 4.45931706e-01 2.45889208e-01] [2.22965848e-01 7.77034152e-01 2.45889208e-01] [4.45931699e-01 2.22965855e-01 2.45889208e-01] [7.77034145e-01 5.54068301e-01 2.45889208e-01] [7.77034145e-01 2.22965855e-01 2.45889208e-01]] cellpar = Cell([[26.309536653357732, 2.525270742437349e-16, -2.340445734647353e-35], [-13.154768326678866, 22.784727103605622, -2.2843340728586728e-35], [1.8808590760884067e-35, 6.542238468686415e-35, 11.200233413077283]]) forces = [[-3.48203818e-22 -2.01035568e-22 -7.69078860e-06] [ 6.96407637e-22 -2.01035568e-22 -7.69078860e-06] [ 5.80339697e-22 -6.03106705e-22 7.69078860e-06] [-4.64271758e-22 6.03106705e-22 7.69078860e-06] [-4.33136463e-06 -1.64985832e-21 3.85309859e-42] [ 2.16568231e-06 -3.75107180e-06 3.76072142e-42] [ 2.16568231e-06 3.75107180e-06 -7.61382001e-42] [ 4.33136463e-06 1.64985832e-21 -3.85309859e-42] [-2.16568231e-06 3.75107180e-06 -3.76072142e-42] [-2.16568231e-06 -3.75107180e-06 7.61382001e-42] [-2.49440305e-21 -2.79419428e-05 4.23647964e-41] [ 2.41984323e-05 1.39709714e-05 -4.27088578e-41] [-2.41984323e-05 1.39709714e-05 3.44061361e-43] [ 2.49440305e-21 2.79419428e-05 -4.23647964e-41] [-2.41984323e-05 -1.39709714e-05 4.27088578e-41] [ 2.41984323e-05 -1.39709714e-05 -3.44061361e-43] [ 2.77165073e-05 4.16808290e-22 -1.39743965e-05] [-1.38582536e-05 2.40031994e-05 -1.39743965e-05] [-1.38582536e-05 -2.40031994e-05 -1.39743965e-05] [-2.77165073e-05 -4.67067182e-22 -1.39743965e-05] [ 1.38582536e-05 -2.40031994e-05 -1.39743965e-05] [ 1.38582536e-05 2.40031994e-05 -1.39743965e-05] [-1.38582536e-05 2.40031994e-05 1.39743965e-05] [ 2.77165073e-05 -3.37075091e-22 1.39743965e-05] [-1.38582536e-05 -2.40031994e-05 1.39743965e-05] [ 1.38582536e-05 -2.40031994e-05 1.39743965e-05] [-2.77165073e-05 -2.15772722e-22 1.39743965e-05] [ 1.38582536e-05 2.40031994e-05 1.39743965e-05] [ 4.18170457e-21 -2.95516145e-05 -1.87245261e-05] [ 2.55924489e-05 1.47758073e-05 -1.87245261e-05] [-2.55924489e-05 1.47758073e-05 -1.87245261e-05] [-7.93572782e-22 2.95516145e-05 -1.87245261e-05] [-2.55924489e-05 -1.47758073e-05 -1.87245261e-05] [ 2.55924489e-05 -1.47758073e-05 -1.87245261e-05] [-2.55924489e-05 -1.47758073e-05 1.87245261e-05] [-1.39607402e-21 2.95516145e-05 1.87245261e-05] [ 2.55924489e-05 -1.47758073e-05 1.87245261e-05] [ 2.55924489e-05 1.47758073e-05 1.87245261e-05] [ 1.39607402e-21 -2.95516145e-05 1.87245261e-05] [-2.55924489e-05 1.47758073e-05 1.87245261e-05]] stress = [-1.48237352e-03 -1.48237352e-03 -1.48481050e-03 6.13988118e-39 1.07577073e-39 1.59402012e-20] energy per atom = -21.08823209959927 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0