element(s): ['Ce', 'Na', 'O', 'Si'] AFLOW prototype label: AB8C18D6_hR33_166_a_cde_g2h_h Parameter names: ['a', 'c/a', 'x2', 'x5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.60574', '1.2726372', '0.25479181', '0.24936478', '0.20126477', '0.91613884', '0.21187193', '0.55281045', '0.28417838', '0.73193904'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.25479181] [0.5 0. 0.5 ] [0.5 0. 0. ] [0.74936478 0. 0.5 ] [0.76170864 0.23829136 0.43955613] [0.88635383 0.11364617 0.3255181 ] [0.85074645 0.14925355 0.43343193]] spacegroup = 166 cell = [[10.6057, 0, 0], [-5.30285, 9.1848056249166, 0], [0, 0, 13.4973]] ========================================= Step Time Energy fmax BFGS: 0 16:32:22 -645.104085 90.934292 BFGS: 1 16:32:22 -730.080078 56.569441 BFGS: 2 16:32:23 -789.080170 51.319075 BFGS: 3 16:32:23 -840.144103 44.252374 BFGS: 4 16:32:24 -876.004125 44.772341 BFGS: 5 16:32:24 -906.486022 38.186287 BFGS: 6 16:32:25 -930.699166 33.551693 BFGS: 7 16:32:26 -949.788257 29.720939 BFGS: 8 16:32:26 -964.065003 26.712728 BFGS: 9 16:32:27 -975.358876 24.253274 BFGS: 10 16:32:28 -984.600590 22.202042 BFGS: 11 16:32:28 -992.359471 20.468513 BFGS: 12 16:32:29 -998.997087 18.986221 BFGS: 13 16:32:29 -1004.760290 17.704550 BFGS: 14 16:32:30 -1009.827527 16.581389 BFGS: 15 16:32:31 -1014.334687 15.586105 BFGS: 16 16:32:31 -1018.387639 14.694733 BFGS: 17 16:32:32 -1022.075428 13.888551 BFGS: 18 16:32:34 -1025.463938 13.153229 BFGS: 19 16:32:34 -1028.608196 12.476864 BFGS: 20 16:32:35 -1031.551487 11.850773 BFGS: 21 16:32:36 -1034.329624 11.268422 BFGS: 22 16:32:37 -1036.970574 10.724276 BFGS: 23 16:32:38 -1039.496319 10.214050 BFGS: 24 16:32:39 -1041.926738 9.744720 BFGS: 25 16:32:40 -1044.277751 9.289421 BFGS: 26 16:32:41 -1046.558667 8.859107 BFGS: 27 16:32:43 -1048.781271 8.450722 BFGS: 28 16:32:44 -1050.953749 8.061933 BFGS: 29 16:32:46 -1053.079649 7.691936 BFGS: 30 16:32:47 -1055.164103 7.338788 BFGS: 31 16:32:48 -1057.211542 7.001531 BFGS: 32 16:32:49 -1059.225371 6.679014 BFGS: 33 16:32:50 -1061.208446 6.370377 BFGS: 34 16:32:52 -1063.163836 6.352429 BFGS: 35 16:32:53 -1065.094225 6.380490 BFGS: 36 16:32:54 -1066.999544 6.407777 BFGS: 37 16:32:55 -1068.881180 6.434006 BFGS: 38 16:32:56 -1070.740509 6.464712 BFGS: 39 16:32:57 -1072.579458 6.489415 BFGS: 40 16:32:58 -1074.397762 6.512029 BFGS: 41 16:32:59 -1076.197199 6.534237 BFGS: 42 16:32:59 -1077.976772 6.555119 BFGS: 43 16:33:00 -1079.737283 6.574489 BFGS: 44 16:33:01 -1081.479619 6.592716 BFGS: 45 16:33:01 -1083.203978 6.608535 BFGS: 46 16:33:02 -1084.912333 6.623803 BFGS: 47 16:33:03 -1086.606251 6.638297 BFGS: 48 16:33:03 -1088.283966 6.651314 BFGS: 49 16:33:04 -1089.945995 6.663634 BFGS: 50 16:33:04 -1091.592947 6.673891 BFGS: 51 16:33:05 -1093.225484 6.682825 BFGS: 52 16:33:06 -1094.844601 6.690410 BFGS: 53 16:33:06 -1096.450778 6.697544 BFGS: 54 16:33:07 -1098.047170 6.703164 BFGS: 55 16:33:08 -1099.615551 6.707297 BFGS: 56 16:33:09 -1101.156715 6.711665 BFGS: 57 16:33:10 -1102.672590 6.713401 BFGS: 58 16:33:11 -1104.164138 6.714082 BFGS: 59 16:33:12 -1105.632685 6.714511 BFGS: 60 16:33:13 -1107.079433 6.714817 BFGS: 61 16:33:14 -1108.505673 6.712450 BFGS: 62 16:33:15 -1109.912772 6.713931 BFGS: 63 16:33:16 -1111.302601 6.710507 BFGS: 64 16:33:17 -1112.675337 6.709933 BFGS: 65 16:33:18 -1114.032760 6.705562 BFGS: 66 16:33:19 -1115.374574 6.700764 BFGS: 67 16:33:20 -1116.701446 6.695592 BFGS: 68 16:33:21 -1118.014187 6.690084 BFGS: 69 16:33:22 -1119.313561 6.684289 BFGS: 70 16:33:22 -1120.600303 6.678258 BFGS: 71 16:33:23 -1121.875118 6.684933 BFGS: 72 16:33:24 -1123.138688 6.744393 BFGS: 73 16:33:25 -1124.391669 6.802830 BFGS: 74 16:33:25 -1125.635659 6.865699 BFGS: 75 16:33:26 -1126.870722 6.919813 BFGS: 76 16:33:27 -1128.098403 6.976339 BFGS: 77 16:33:27 -1129.317786 7.031856 BFGS: 78 16:33:28 -1130.531302 7.086670 BFGS: 79 16:33:29 -1131.738308 7.140821 BFGS: 80 16:33:30 -1132.939101 7.196488 BFGS: 81 16:33:31 -1134.133795 7.249267 BFGS: 82 16:33:31 -1135.323599 7.301754 BFGS: 83 16:33:32 -1136.509241 7.353242 BFGS: 84 16:33:33 -1137.691024 7.403085 BFGS: 85 16:33:33 -1138.870087 7.454216 BFGS: 86 16:33:34 -1140.046022 7.504402 BFGS: 87 16:33:35 -1141.219629 7.554026 BFGS: 88 16:33:35 -1142.391622 7.603141 BFGS: 89 16:33:36 -1143.562643 7.651734 BFGS: 90 16:33:36 -1144.733343 7.699693 BFGS: 91 16:33:37 -1145.902204 7.742711 BFGS: 92 16:33:38 -1147.053758 7.821886 BFGS: 93 16:33:38 -1148.209301 7.884368 BFGS: 94 16:33:39 -1149.362146 7.937832 BFGS: 95 16:33:40 -1150.511069 7.989980 BFGS: 96 16:33:40 -1151.656405 8.041689 BFGS: 97 16:33:42 -1152.798756 8.093090 BFGS: 98 16:33:42 -1153.938771 8.144410 BFGS: 99 16:33:43 -1155.078113 8.196460 BFGS: 100 16:33:44 -1156.217360 8.252801 BFGS: 101 16:33:45 -1157.357047 8.303285 BFGS: 102 16:33:45 -1158.497770 8.353212 BFGS: 103 16:33:46 -1159.639186 8.402493 BFGS: 104 16:33:47 -1160.782239 8.452021 BFGS: 105 16:33:48 -1161.926985 8.500842 BFGS: 106 16:33:49 -1163.073958 8.548935 BFGS: 107 16:33:50 -1164.224180 8.597505 BFGS: 108 16:33:51 -1165.378253 8.646253 BFGS: 109 16:33:51 -1166.536345 8.692007 BFGS: 110 16:33:52 -1167.698230 8.735974 BFGS: 111 16:33:53 -1168.863963 8.777236 BFGS: 112 16:33:53 -1170.033375 8.818319 BFGS: 113 16:33:54 -1171.206391 8.856732 BFGS: 114 16:33:54 -1172.382299 8.892385 BFGS: 115 16:33:55 -1173.560614 8.924973 BFGS: 116 16:33:56 -1174.739547 8.954124 BFGS: 117 16:33:57 -1175.918438 8.981633 BFGS: 118 16:33:57 -1177.096411 9.003998 BFGS: 119 16:33:58 -1178.271986 9.020978 BFGS: 120 16:33:59 -1179.444840 9.034931 BFGS: 121 16:34:00 -1180.613774 9.043284 BFGS: 122 16:34:01 -1181.778310 9.044919 BFGS: 123 16:34:02 -1182.938328 9.042155 BFGS: 124 16:34:03 -1184.093598 9.038786 BFGS: 125 16:34:03 -1185.243077 9.025528 BFGS: 126 16:34:04 -1186.388110 9.008268 BFGS: 127 16:34:05 -1187.529398 8.988990 BFGS: 128 16:34:05 -1188.667174 8.970603 BFGS: 129 16:34:06 -1189.802416 8.942596 BFGS: 130 16:34:07 -1190.935488 8.910843 BFGS: 131 16:34:07 -1192.066885 8.875805 BFGS: 132 16:34:07 -1193.197151 8.837747 BFGS: 133 16:34:08 -1194.327158 8.801347 BFGS: 134 16:34:08 -1195.457547 8.758908 BFGS: 135 16:34:09 -1196.588627 8.712948 BFGS: 136 16:34:10 -1197.721175 8.664035 BFGS: 137 16:34:11 -1198.856404 8.612601 BFGS: 138 16:34:11 -1199.996750 8.557082 BFGS: 139 16:34:12 -1201.142598 8.500401 BFGS: 140 16:34:12 -1202.292585 8.439340 BFGS: 141 16:34:12 -1203.447823 8.375299 BFGS: 142 16:34:13 -1204.609083 8.307951 BFGS: 143 16:34:14 -1205.777207 8.237062 BFGS: 144 16:34:14 -1206.953321 8.163965 BFGS: 145 16:34:15 -1208.137487 8.085174 BFGS: 146 16:34:16 -1209.330516 8.002214 BFGS: 147 16:34:17 -1210.532894 7.914430 BFGS: 148 16:34:18 -1211.744864 7.825882 BFGS: 149 16:34:18 -1212.966930 7.728873 BFGS: 150 16:34:18 -1214.193426 7.626929 BFGS: 151 16:34:19 -1215.409991 7.521162 BFGS: 152 16:34:19 -1216.616907 7.517488 BFGS: 153 16:34:20 -1217.813675 7.540677 BFGS: 154 16:34:20 -1219.000135 7.564265 BFGS: 155 16:34:21 -1220.175962 7.619533 BFGS: 156 16:34:23 -1221.340964 7.818127 BFGS: 157 16:34:23 -1222.494895 8.017872 BFGS: 158 16:34:24 -1223.637657 8.218567 BFGS: 159 16:34:24 -1224.769239 8.419977 BFGS: 160 16:34:24 -1225.889198 8.622264 BFGS: 161 16:34:25 -1226.998176 8.824743 BFGS: 162 16:34:26 -1228.098301 9.027747 BFGS: 163 16:34:27 -1229.185486 9.232035 BFGS: 164 16:34:27 -1230.261886 9.434780 BFGS: 165 16:34:28 -1231.325952 9.639552 BFGS: 166 16:34:29 -1232.380989 9.841472 BFGS: 167 16:34:30 -1233.424104 10.044764 BFGS: 168 16:34:30 -1234.464936 10.245742 BFGS: 169 16:34:31 -1235.487590 10.457122 BFGS: 170 16:34:31 -1236.505771 10.653144 BFGS: 171 16:34:32 -1237.505359 10.864746 BFGS: 172 16:34:33 -1238.500357 11.060220 BFGS: 173 16:34:34 -1239.479585 11.266946 BFGS: 174 16:34:34 -1240.451923 11.464892 BFGS: 175 16:34:35 -1241.412153 11.668140 BFGS: 176 16:34:36 -1242.369400 11.866043 BFGS: 177 16:34:36 -1243.313781 12.067906 BFGS: 178 16:34:37 -1244.250372 12.264286 BFGS: 179 16:34:38 -1245.176865 12.463103 BFGS: 180 16:34:38 -1246.095914 12.657980 BFGS: 181 16:34:39 -1247.006397 12.853090 BFGS: 182 16:34:39 -1247.910329 13.046566 BFGS: 183 16:34:39 -1248.806352 13.241307 BFGS: 184 16:34:40 -1249.696315 13.432854 BFGS: 185 16:34:41 -1250.579230 13.625920 BFGS: 186 16:34:41 -1251.456987 13.815467 BFGS: 187 16:34:41 -1252.328690 14.008164 BFGS: 188 16:34:42 -1253.196224 14.194289 BFGS: 189 16:34:43 -1254.058022 14.385486 BFGS: 190 16:34:43 -1254.916785 14.570407 BFGS: 191 16:34:44 -1255.769726 14.761175 BFGS: 192 16:34:45 -1256.621110 14.942328 BFGS: 193 16:34:46 -1257.466454 15.133132 BFGS: 194 16:34:47 -1258.311834 15.310123 BFGS: 195 16:34:48 -1259.151011 15.499696 BFGS: 196 16:34:49 -1259.990824 15.673757 BFGS: 197 16:34:50 -1260.825365 15.858811 BFGS: 198 16:34:51 -1261.660371 16.030850 BFGS: 199 16:34:52 -1262.491654 16.209477 BFGS: 200 16:34:53 -1263.323086 16.378100 BFGS: 201 16:34:54 -1264.152081 16.551228 BFGS: 202 16:34:54 -1264.981174 16.714500 BFGS: 203 16:34:55 -1265.808577 16.877800 BFGS: 204 16:34:55 -1266.636085 17.033137 BFGS: 205 16:34:56 -1267.462666 17.186725 BFGS: 206 16:34:57 -1268.288370 17.332025 BFGS: 207 16:34:58 -1269.113837 17.473590 BFGS: 208 16:34:59 -1269.939696 17.607165 BFGS: 209 16:34:59 -1270.765438 17.735856 BFGS: 210 16:35:00 -1271.591920 17.855778 BFGS: 211 16:35:01 -1272.418536 17.970395 BFGS: 212 16:35:01 -1273.246343 18.075458 BFGS: 213 16:35:02 -1274.074408 18.175351 BFGS: 214 16:35:03 -1274.905174 18.265285 BFGS: 215 16:35:04 -1275.736098 18.351259 BFGS: 216 16:35:04 -1276.569240 18.425292 BFGS: 217 16:35:05 -1277.402844 18.497774 BFGS: 218 16:35:06 -1278.239451 18.556678 BFGS: 219 16:35:07 -1279.076810 18.617207 BFGS: 220 16:35:07 -1279.918098 18.662203 BFGS: 221 16:35:08 -1280.760223 18.712625 BFGS: 222 16:35:09 -1281.606817 18.745225 BFGS: 223 16:35:10 -1282.453892 18.786704 BFGS: 224 16:35:10 -1283.306496 18.809524 BFGS: 225 16:35:11 -1284.159559 18.842226 BFGS: 226 16:35:11 -1285.018103 18.858019 BFGS: 227 16:35:12 -1285.877948 18.882024 BFGS: 228 16:35:12 -1286.743145 18.892519 BFGS: 229 16:35:13 -1287.609364 18.908633 BFGS: 230 16:35:14 -1288.480816 18.914125 BFGS: 231 16:35:15 -1289.354678 18.923305 BFGS: 232 16:35:15 -1290.233106 18.924502 BFGS: 233 16:35:16 -1291.114265 18.927507 BFGS: 234 16:35:17 -1291.999610 18.924352 BFGS: 235 16:35:17 -1292.887849 18.921697 BFGS: 236 16:35:18 -1293.780042 18.914048 BFGS: 237 16:35:18 -1294.675112 18.905845 BFGS: 238 16:35:18 -1295.573868 18.893677 BFGS: 239 16:35:19 -1296.475686 18.880204 BFGS: 240 16:35:19 -1297.381040 18.863096 BFGS: 241 16:35:20 -1298.289500 18.844271 BFGS: 242 16:35:21 -1299.201398 18.821656 BFGS: 243 16:35:22 -1300.116130 18.797676 BFGS: 244 16:35:23 -1301.034401 18.769639 BFGS: 245 16:35:24 -1301.955819 18.739843 BFGS: 246 16:35:24 -1302.880799 18.706225 BFGS: 247 16:35:25 -1303.809007 18.670451 BFGS: 248 16:35:26 -1304.740869 18.630950 BFGS: 249 16:35:27 -1305.675789 18.589271 BFGS: 250 16:35:28 -1306.614792 18.552681 BFGS: 251 16:35:28 -1307.556633 18.505953 BFGS: 252 16:35:28 -1308.503421 18.452799 BFGS: 253 16:35:29 -1309.452864 18.399663 BFGS: 254 16:35:30 -1310.406843 18.340094 BFGS: 255 16:35:31 -1311.364070 18.279757 BFGS: 256 16:35:31 -1312.326318 18.213412 BFGS: 257 16:35:32 -1313.292237 18.145814 BFGS: 258 16:35:33 -1314.262736 18.072483 BFGS: 259 16:35:34 -1315.237108 17.998046 BFGS: 260 16:35:35 -1316.216984 17.917213 BFGS: 261 16:35:35 -1317.200957 17.835074 BFGS: 262 16:35:36 -1318.190833 17.746764 BFGS: 263 16:35:36 -1319.185155 17.656747 BFGS: 264 16:35:37 -1320.185726 17.560628 BFGS: 265 16:35:38 -1321.191098 17.462547 BFGS: 266 16:35:39 -1322.203123 17.358290 BFGS: 267 16:35:40 -1323.220327 17.251911 BFGS: 268 16:35:40 -1324.244788 17.138893 BFGS: 269 16:35:41 -1325.274103 17.024191 BFGS: 270 16:35:42 -1326.311232 16.902536 BFGS: 271 16:35:43 -1327.354205 16.778957 BFGS: 272 16:35:43 -1328.405842 16.647960 BFGS: 273 16:35:44 -1329.462642 16.515362 BFGS: 274 16:35:44 -1330.528878 16.374468 BFGS: 275 16:35:45 -1331.601196 16.232451 BFGS: 276 16:35:45 -1332.684055 16.081148 BFGS: 277 16:35:46 -1333.773082 15.929406 BFGS: 278 16:35:47 -1334.873966 15.766811 BFGS: 279 16:35:47 -1335.981070 15.604931 BFGS: 280 16:35:48 -1337.101575 15.430089 BFGS: 281 16:35:49 -1338.228574 15.257741 BFGS: 282 16:35:50 -1339.371091 15.069413 BFGS: 283 16:35:51 -1340.519618 14.886188 BFGS: 284 16:35:52 -1341.686344 14.683032 BFGS: 285 16:35:53 -1342.858280 14.490057 BFGS: 286 16:35:54 -1344.051156 14.271162 BFGS: 287 16:35:54 -1345.247404 14.064895 BFGS: 288 16:35:55 -1346.468483 13.828441 BFGS: 289 16:35:55 -1347.693660 13.607363 BFGS: 290 16:35:56 -1348.945971 13.353781 BFGS: 291 16:35:56 -1350.204625 13.115940 BFGS: 292 16:35:57 -1351.490316 12.845256 BFGS: 293 16:35:58 -1352.786235 12.585176 BFGS: 294 16:35:58 -1354.112047 12.294592 BFGS: 295 16:35:58 -1355.450394 12.012327 BFGS: 296 16:35:59 -1356.819694 11.701837 BFGS: 297 16:35:59 -1358.208280 11.392109 BFGS: 298 16:36:00 -1359.631413 11.053075 BFGS: 299 16:36:00 -1361.078258 10.711485 BFGS: 300 16:36:01 -1362.564331 10.339127 BFGS: 301 16:36:01 -1364.079447 9.961117 BFGS: 302 16:36:02 -1365.639556 9.548341 BFGS: 303 16:36:02 -1367.236346 9.124716 BFGS: 304 16:36:02 -1368.880603 8.663231 BFGS: 305 16:36:03 -1370.573928 8.182121 BFGS: 306 16:36:03 -1372.333763 7.659713 BFGS: 307 16:36:04 -1374.152970 7.694458 BFGS: 308 16:36:05 -1376.056652 7.902386 BFGS: 309 16:36:06 -1378.040595 8.145208 BFGS: 310 16:36:07 -1380.134466 8.449567 BFGS: 311 16:36:08 -1382.336008 8.816575 BFGS: 312 16:36:09 -1384.696069 9.282995 BFGS: 313 16:36:09 -1387.205422 9.857430 BFGS: 314 16:36:10 -1389.940487 10.597875 BFGS: 315 16:36:10 -1392.693478 11.453375 BFGS: 316 16:36:12 -1394.973512 12.259325 BFGS: 317 16:36:12 -1396.870089 12.940255 BFGS: 318 16:36:13 -1398.454096 13.459553 BFGS: 319 16:36:13 -1399.856888 13.777084 BFGS: 320 16:36:13 -1401.174092 13.922522 BFGS: 321 16:36:14 -1402.470014 13.919930 BFGS: 322 16:36:14 -1403.744822 13.825224 BFGS: 323 16:36:15 -1404.996174 13.654427 BFGS: 324 16:36:15 -1406.197466 13.450946 BFGS: 325 16:36:16 -1407.351121 13.208329 BFGS: 326 16:36:16 -1408.435338 12.965765 BFGS: 327 16:36:17 -1409.465292 12.700426 BFGS: 328 16:36:17 -1410.426072 12.449948 BFGS: 329 16:36:18 -1411.339885 12.182653 BFGS: 330 16:36:19 -1412.194378 11.934339 BFGS: 331 16:36:20 -1413.010062 11.674143 BFGS: 332 16:36:20 -1413.778165 11.430282 BFGS: 333 16:36:21 -1414.513514 11.179932 BFGS: 334 16:36:22 -1415.211359 10.941449 BFGS: 335 16:36:22 -1415.881170 10.700545 BFGS: 336 16:36:23 -1416.520996 10.470495 BFGS: 337 16:36:24 -1417.136876 10.237797 BFGS: 338 16:36:24 -1417.727978 10.011058 BFGS: 339 16:36:25 -1418.297935 9.785566 BFGS: 340 16:36:25 -1418.846989 9.570389 BFGS: 341 16:36:25 -1419.378472 9.356076 BFGS: 342 16:36:27 -1419.892130 9.149077 BFGS: 343 16:36:27 -1420.388177 8.936087 BFGS: 344 16:36:28 -1420.868334 8.725443 BFGS: 345 16:36:28 -1421.333114 8.517564 BFGS: 346 16:36:29 -1421.783487 8.314941 BFGS: 347 16:36:29 -1422.219930 8.113908 BFGS: 348 16:36:30 -1422.642902 7.913210 BFGS: 349 16:36:30 -1423.053169 7.714481 BFGS: 350 16:36:30 -1423.451119 7.519554 BFGS: 351 16:36:31 -1423.837024 7.324939 BFGS: 352 16:36:31 -1424.211297 7.132105 BFGS: 353 16:36:32 -1424.574171 6.941418 BFGS: 354 16:36:32 -1424.926219 6.756941 BFGS: 355 16:36:33 -1425.267701 6.570509 BFGS: 356 16:36:33 -1425.598696 6.385555 BFGS: 357 16:36:34 -1425.919541 6.204603 BFGS: 358 16:36:35 -1426.230395 6.023118 BFGS: 359 16:36:36 -1426.531482 5.843306 BFGS: 360 16:36:37 -1426.822972 5.665215 BFGS: 361 16:36:37 -1427.105066 5.488758 BFGS: 362 16:36:38 -1427.377921 5.313970 BFGS: 363 16:36:39 -1427.641716 5.142603 BFGS: 364 16:36:39 -1427.896601 4.970974 BFGS: 365 16:36:40 -1428.142766 4.803435 BFGS: 366 16:36:41 -1428.380223 4.634833 BFGS: 367 16:36:41 -1428.609336 4.467235 BFGS: 368 16:36:42 -1428.829922 4.301866 BFGS: 369 16:36:42 -1429.042359 4.137512 BFGS: 370 16:36:43 -1429.246669 3.980538 BFGS: 371 16:36:44 -1429.442959 3.819365 BFGS: 372 16:36:44 -1429.631285 3.660064 BFGS: 373 16:36:45 -1429.811864 3.501885 BFGS: 374 16:36:46 -1429.984664 3.345883 BFGS: 375 16:36:46 -1430.149693 3.191155 BFGS: 376 16:36:47 -1430.307286 3.037122 BFGS: 377 16:36:47 -1430.457311 2.885138 BFGS: 378 16:36:48 -1430.600021 2.734028 BFGS: 379 16:36:48 -1430.735331 2.584836 BFGS: 380 16:36:49 -1430.863454 2.436595 BFGS: 381 16:36:49 -1430.984340 2.290182 BFGS: 382 16:36:50 -1431.098166 2.144776 BFGS: 383 16:36:50 -1431.204909 2.001130 BFGS: 384 16:36:51 -1431.304731 1.858126 BFGS: 385 16:36:51 -1431.397738 1.716743 BFGS: 386 16:36:52 -1431.483830 1.577474 BFGS: 387 16:36:52 -1431.563191 1.438965 BFGS: 388 16:36:53 -1431.635783 1.302439 BFGS: 389 16:36:54 -1431.701761 1.166730 BFGS: 390 16:36:54 -1431.761102 1.032989 BFGS: 391 16:36:55 -1431.813942 0.900092 BFGS: 392 16:36:56 -1431.860269 0.769196 BFGS: 393 16:36:56 -1431.900203 0.639157 BFGS: 394 16:36:56 -1431.933749 0.511232 BFGS: 395 16:36:57 -1431.961016 0.384152 BFGS: 396 16:36:57 -1431.982042 0.260692 BFGS: 397 16:36:58 -1431.996923 0.211427 BFGS: 398 16:36:58 -1432.005778 0.188312 BFGS: 399 16:36:59 -1432.008960 0.162561 BFGS: 400 16:37:00 -1432.010066 0.152518 BFGS: 401 16:37:01 -1432.014596 0.136115 BFGS: 402 16:37:01 -1432.017064 0.095088 BFGS: 403 16:37:02 -1432.018654 0.042756 BFGS: 404 16:37:03 -1432.018698 0.034449 BFGS: 405 16:37:03 -1432.018761 0.022263 BFGS: 406 16:37:04 -1432.018787 0.017096 BFGS: 407 16:37:04 -1432.018814 0.009262 BFGS: 408 16:37:05 -1432.018823 0.006948 BFGS: 409 16:37:06 -1432.018831 0.008788 BFGS: 410 16:37:06 -1432.018839 0.009941 BFGS: 411 16:37:07 -1432.018844 0.006706 BFGS: 412 16:37:07 -1432.018845 0.002402 BFGS: 413 16:37:08 -1432.018845 0.000527 BFGS: 414 16:37:08 -1432.018845 0.000126 BFGS: 415 16:37:08 -1432.018845 0.000032 BFGS: 416 16:37:09 -1432.018845 0.000036 BFGS: 417 16:37:10 -1432.018845 0.000030 BFGS: 418 16:37:10 -1432.018845 0.000016 BFGS: 419 16:37:10 -1432.018845 0.000005 BFGS: 420 16:37:11 -1432.018845 0.000001 BFGS: 421 16:37:12 -1432.018845 0.000000 BFGS: 422 16:37:12 -1432.018845 0.000000 BFGS: 423 16:37:13 -1432.018845 0.000000 BFGS: 424 16:37:13 -1432.018845 0.000000 Minimization converged after 424 steps. Maximum force component: 5.202187676249324e-09 eV/Angstrom Maximum stress component: 1.5040477584657523e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.59096025e-33 7.61812289e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [4.54615307e-18 0.00000000e+00 3.63226574e-01] [0.00000000e+00 9.67008401e-17 6.36773426e-01] [6.66666667e-01 3.33333333e-01 6.96559908e-01] [6.66666667e-01 3.33333333e-01 9.70106759e-01] [3.33333333e-01 6.66666667e-01 2.98932411e-02] [3.33333333e-01 6.66666667e-01 3.03440092e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 1.48861658e-32 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [8.53412343e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 8.53412343e-01 5.00000000e-01] [1.46587657e-01 1.46587657e-01 5.00000000e-01] [5.20079009e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 1.86745676e-01 8.33333333e-01] [8.13254324e-01 4.79920991e-01 8.33333333e-01] [1.86745676e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 5.20079009e-01 1.66666667e-01] [4.79920991e-01 8.13254324e-01 1.66666667e-01] [1.46587657e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 1.46587657e-01 5.00000000e-01] [8.53412343e-01 8.53412343e-01 5.00000000e-01] [8.13254324e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 4.79920991e-01 8.33333333e-01] [5.20079009e-01 1.86745676e-01 8.33333333e-01] [4.79920991e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 8.13254324e-01 1.66666667e-01] [1.86745676e-01 5.20079009e-01 1.66666667e-01] [7.15929905e-01 2.84070095e-01 5.29749367e-01] [7.15929905e-01 4.31859811e-01 5.29749367e-01] [5.68140189e-01 2.84070095e-01 5.29749367e-01] [2.84070095e-01 7.15929905e-01 4.70250633e-01] [4.31859811e-01 7.15929905e-01 4.70250633e-01] [2.84070095e-01 5.68140189e-01 4.70250633e-01] [3.82596572e-01 6.17403428e-01 8.63082700e-01] [3.82596572e-01 7.65193144e-01 8.63082700e-01] [2.34806856e-01 6.17403428e-01 8.63082700e-01] [9.50736761e-01 4.92632386e-02 8.03583967e-01] [9.85264773e-02 4.92632386e-02 8.03583967e-01] [9.50736761e-01 9.01473523e-01 8.03583967e-01] [4.92632386e-02 9.50736761e-01 1.96416033e-01] [4.92632386e-02 9.85264773e-02 1.96416033e-01] [9.01473523e-01 9.50736761e-01 1.96416033e-01] [6.17403428e-01 3.82596572e-01 1.36917300e-01] [7.65193144e-01 3.82596572e-01 1.36917300e-01] [6.17403428e-01 2.34806856e-01 1.36917300e-01] [8.53395300e-01 1.46604700e-01 3.37322767e-01] [8.53395300e-01 7.06790599e-01 3.37322767e-01] [2.93209401e-01 1.46604700e-01 3.37322767e-01] [1.46604700e-01 8.53395300e-01 6.62677233e-01] [7.06790599e-01 8.53395300e-01 6.62677233e-01] [1.46604700e-01 2.93209401e-01 6.62677233e-01] [5.20061966e-01 4.79938034e-01 6.70656100e-01] [5.20061966e-01 4.01239325e-02 6.70656100e-01] [9.59876067e-01 4.79938034e-01 6.70656100e-01] [8.13271367e-01 1.86728633e-01 9.96010566e-01] [3.73457266e-01 1.86728633e-01 9.96010566e-01] [8.13271367e-01 6.26542734e-01 9.96010566e-01] [1.86728633e-01 8.13271367e-01 3.98943364e-03] [1.86728633e-01 3.73457266e-01 3.98943364e-03] [6.26542734e-01 8.13271367e-01 3.98943364e-03] [4.79938034e-01 5.20061966e-01 3.29343900e-01] [4.01239325e-02 5.20061966e-01 3.29343900e-01] [4.79938034e-01 9.59876067e-01 3.29343900e-01] [8.27632663e-01 1.72367337e-01 4.67257198e-01] [8.27632663e-01 6.55265327e-01 4.67257198e-01] [3.44734673e-01 1.72367337e-01 4.67257198e-01] [1.72367337e-01 8.27632663e-01 5.32742802e-01] [6.55265327e-01 8.27632663e-01 5.32742802e-01] [1.72367337e-01 3.44734673e-01 5.32742802e-01] [4.94299330e-01 5.05700670e-01 8.00590531e-01] [4.94299330e-01 9.88598660e-01 8.00590531e-01] [1.14013397e-02 5.05700670e-01 8.00590531e-01] [8.39034003e-01 1.60965997e-01 8.66076136e-01] [3.21931994e-01 1.60965997e-01 8.66076136e-01] [8.39034003e-01 6.78068006e-01 8.66076136e-01] [1.60965997e-01 8.39034003e-01 1.33923864e-01] [1.60965997e-01 3.21931994e-01 1.33923864e-01] [6.78068006e-01 8.39034003e-01 1.33923864e-01] [5.05700670e-01 4.94299330e-01 1.99409469e-01] [9.88598660e-01 4.94299330e-01 1.99409469e-01] [5.05700670e-01 1.14013397e-02 1.99409469e-01]] cellpar = Cell([[9.083026511522704, 1.8866125850258424e-17, 9.15871208401134e-32], [-4.541513255761352, 7.866131702226298, 4.6010432166279596e-32], [8.228793643009178e-31, 1.0600662762647214e-30, 13.005073296169485]]) forces = [[-6.36910624e-30 -1.32291103e-47 -6.42217769e-62] [ 4.77682968e-30 -8.27371170e-30 -4.83944416e-62] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.36910624e-29 6.61896936e-29 -3.37982155e-09] [ 3.18455312e-29 3.30948468e-29 3.37982155e-09] [ 1.91073187e-29 -5.51580780e-29 -3.37982155e-09] [ 8.91674873e-29 -2.20632312e-29 3.37982155e-09] [-2.13853882e-40 -2.75495167e-40 -3.37982155e-09] [ 1.65596762e-28 -6.61896936e-29 3.37982155e-09] [-1.91073187e-29 3.30948468e-29 5.47157008e-29] [ 3.95713180e-46 2.20632312e-29 1.36789252e-28] [ 3.02532546e-29 2.75790390e-30 3.37240365e-61] [-9.55365935e-30 -5.51580780e-30 -5.47157008e-29] [-1.91073187e-29 2.20632312e-29 -9.11928346e-30] [ 1.91073187e-29 3.96873310e-47 1.00312118e-28] [-1.91073187e-29 3.30948468e-29 5.47157008e-29] [ 3.95713180e-46 2.20632312e-29 1.36789252e-28] [ 3.82146374e-29 7.93746620e-47 3.85330662e-61] [-2.54764249e-29 -5.29164413e-47 7.29542677e-29] [-3.82146374e-29 -2.20632312e-29 2.62179399e-29] [-5.57296796e-30 2.89579910e-29 3.64771338e-29] [ 6.36910624e-30 1.32291103e-47 -9.11928346e-30] [ 2.38841484e-29 2.75790390e-30 -5.47157008e-29] [ 1.91073187e-29 -1.10316156e-29 8.20735511e-29] [-2.54764249e-29 -5.29164413e-47 7.29542677e-29] [-3.82146374e-29 -2.20632312e-29 2.73578504e-29] [-3.18455312e-30 2.75790390e-29 3.64771338e-29] [ 4.35029806e-10 8.92557850e-28 -9.11928346e-30] [-2.17514903e-10 3.76746864e-10 -1.82385669e-29] [-2.17514903e-10 -3.76746864e-10 -2.20857646e-30] [ 4.35029806e-10 1.03596885e-27 2.73578504e-29] [-2.17514903e-10 3.76746864e-10 1.13991043e-29] [-2.17514903e-10 -3.76746864e-10 -2.27982087e-29] [ 4.35029806e-10 9.03589466e-28 -6.44761838e-30] [-2.17514903e-10 3.76746864e-10 -1.82385669e-29] [-2.17514903e-10 -3.76746864e-10 -4.55964173e-30] [-4.35029806e-10 -1.03596885e-27 7.97937303e-30] [ 2.17514903e-10 -3.76746864e-10 9.11928346e-30] [ 2.17514903e-10 3.76746864e-10 -3.19174921e-29] [-4.35029806e-10 -9.36684313e-28 9.11928346e-30] [ 2.17514903e-10 -3.76746864e-10 -2.73578504e-29] [ 2.17514903e-10 3.76746864e-10 -9.11928346e-30] [-4.35029806e-10 -1.03596885e-27 6.83946260e-30] [ 2.17514903e-10 -3.76746864e-10 9.11928346e-30] [ 2.17514903e-10 3.76746864e-10 -3.19174921e-29] [ 3.00842113e-09 -1.73691275e-09 6.02893690e-10] [-4.35471801e-25 3.47382550e-09 6.02893690e-10] [-3.00842113e-09 -1.73691275e-09 6.02893690e-10] [-3.00842113e-09 1.73691275e-09 -6.02893690e-10] [ 3.00842113e-09 1.73691275e-09 -6.02893690e-10] [ 1.31864357e-24 -3.47382550e-09 -6.02893690e-10] [ 3.00842113e-09 -1.73691275e-09 6.02893690e-10] [-3.79480642e-25 3.47382550e-09 6.02893690e-10] [-3.00842113e-09 -1.73691275e-09 6.02893690e-10] [-3.00842113e-09 1.73691275e-09 -6.02893690e-10] [ 3.00842113e-09 1.73691275e-09 -6.02893690e-10] [ 9.05053265e-25 -3.47382550e-09 -6.02893690e-10] [ 3.00842113e-09 -1.73691275e-09 6.02893690e-10] [-4.91462959e-25 3.47382550e-09 6.02893690e-10] [-3.00842113e-09 -1.73691275e-09 6.02893690e-10] [-3.00842113e-09 1.73691275e-09 -6.02893690e-10] [ 3.00842113e-09 1.73691275e-09 -6.02893690e-10] [ 2.18814944e-26 -3.47382550e-09 -6.02893690e-10] [-1.48669670e-10 8.58344738e-11 3.01499497e-09] [ 1.69055133e-26 -1.71668948e-10 3.01499497e-09] [ 1.48669670e-10 8.58344738e-11 3.01499497e-09] [ 1.48669670e-10 -8.58344738e-11 -3.01499497e-09] [-1.48669670e-10 -8.58344738e-11 -3.01499497e-09] [ 2.71177490e-26 1.71668948e-10 -3.01499497e-09] [-1.48669670e-10 8.58344738e-11 3.01499497e-09] [-5.64665906e-26 -1.71668948e-10 3.01499497e-09] [ 1.48669670e-10 8.58344738e-11 3.01499497e-09] [ 1.48669670e-10 -8.58344738e-11 -3.01499497e-09] [-1.48669670e-10 -8.58344738e-11 -3.01499497e-09] [-1.86552370e-26 1.71668948e-10 -3.01499497e-09] [-1.48669670e-10 8.58344738e-11 3.01499497e-09] [-1.06936046e-26 -1.71668948e-10 3.01499497e-09] [ 1.48669670e-10 8.58344738e-11 3.01499497e-09] [ 1.48669670e-10 -8.58344738e-11 -3.01499497e-09] [-1.48669670e-10 -8.58344738e-11 -3.01499497e-09] [ 2.53680253e-26 1.71668948e-10 -3.01499497e-09] [-1.52976253e-09 8.83208809e-10 -5.20218768e-09] [ 3.26107621e-25 -1.76641762e-09 -5.20218768e-09] [ 1.52976253e-09 8.83208809e-10 -5.20218768e-09] [ 1.52976253e-09 -8.83208809e-10 5.20218768e-09] [-1.52976253e-09 -8.83208809e-10 5.20218768e-09] [ 3.22273417e-25 1.76641762e-09 5.20218768e-09] [-1.52976253e-09 8.83208809e-10 -5.20218768e-09] [-3.22273417e-25 -1.76641762e-09 -5.20218768e-09] [ 1.52976253e-09 8.83208809e-10 -5.20218768e-09] [ 1.52976253e-09 -8.83208809e-10 5.20218768e-09] [-1.52976253e-09 -8.83208809e-10 5.20218768e-09] [-9.13168890e-26 1.76641762e-09 5.20218768e-09] [-1.52976253e-09 8.83208809e-10 -5.20218768e-09] [-8.74826850e-26 -1.76641762e-09 -5.20218768e-09] [ 1.52976253e-09 8.83208809e-10 -5.20218768e-09] [ 1.52976253e-09 -8.83208809e-10 5.20218768e-09] [-1.52976253e-09 -8.83208809e-10 5.20218768e-09] [ 3.22273417e-25 1.76641762e-09 5.20218768e-09]] stress = [-4.62059583e-13 -4.62059583e-13 -1.50404776e-11 -3.42723510e-33 2.27038815e-42 7.93720199e-30] energy per atom = -14.46483681917708 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0