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 11:33:39 -645.104085 90.9343 BFGS: 1 11:33:41 -730.080078 56.5694 BFGS: 2 11:33:42 -789.080170 51.3191 BFGS: 3 11:33:43 -840.144103 44.2524 BFGS: 4 11:33:44 -876.004125 44.7723 BFGS: 5 11:33:46 -906.486022 38.1863 BFGS: 6 11:33:47 -930.699166 33.5517 BFGS: 7 11:33:47 -949.788257 29.7209 BFGS: 8 11:33:49 -964.065003 26.7127 BFGS: 9 11:33:50 -975.358876 24.2533 BFGS: 10 11:33:51 -984.600590 22.2020 BFGS: 11 11:33:52 -992.359471 20.4685 BFGS: 12 11:33:54 -998.997087 18.9862 BFGS: 13 11:33:56 -1004.760290 17.7046 BFGS: 14 11:33:56 -1009.827527 16.5814 BFGS: 15 11:33:57 -1014.334687 15.5861 BFGS: 16 11:33:58 -1018.387639 14.6947 BFGS: 17 11:34:00 -1022.075428 13.8886 BFGS: 18 11:34:01 -1025.463938 13.1532 BFGS: 19 11:34:02 -1028.608196 12.4769 BFGS: 20 11:34:03 -1031.551487 11.8508 BFGS: 21 11:34:04 -1034.329624 11.2684 BFGS: 22 11:34:06 -1036.970574 10.7243 BFGS: 23 11:34:08 -1039.496319 10.2140 BFGS: 24 11:34:10 -1041.926738 9.7447 BFGS: 25 11:34:11 -1044.277751 9.2894 BFGS: 26 11:34:13 -1046.558667 8.8591 BFGS: 27 11:34:14 -1048.781271 8.4507 BFGS: 28 11:34:17 -1050.953749 8.0619 BFGS: 29 11:34:20 -1053.079649 7.6919 BFGS: 30 11:34:23 -1055.164103 7.3388 BFGS: 31 11:34:24 -1057.211542 7.0015 BFGS: 32 11:34:26 -1059.225371 6.6790 BFGS: 33 11:34:28 -1061.208446 6.3704 BFGS: 34 11:34:30 -1063.163836 6.3524 BFGS: 35 11:34:32 -1065.094225 6.3805 BFGS: 36 11:34:33 -1066.999544 6.4078 BFGS: 37 11:34:34 -1068.881180 6.4340 BFGS: 38 11:34:37 -1070.740509 6.4647 BFGS: 39 11:34:39 -1072.579458 6.4894 BFGS: 40 11:34:40 -1074.397762 6.5120 BFGS: 41 11:34:42 -1076.197199 6.5342 BFGS: 42 11:34:44 -1077.976772 6.5551 BFGS: 43 11:34:45 -1079.737283 6.5745 BFGS: 44 11:34:47 -1081.479619 6.5927 BFGS: 45 11:34:48 -1083.203978 6.6085 BFGS: 46 11:34:50 -1084.912333 6.6238 BFGS: 47 11:34:52 -1086.606251 6.6383 BFGS: 48 11:34:53 -1088.283966 6.6513 BFGS: 49 11:34:55 -1089.945995 6.6636 BFGS: 50 11:34:56 -1091.592947 6.6739 BFGS: 51 11:34:57 -1093.225484 6.6828 BFGS: 52 11:34:58 -1094.844601 6.6904 BFGS: 53 11:34:59 -1096.450778 6.6975 BFGS: 54 11:35:01 -1098.047170 6.7032 BFGS: 55 11:35:04 -1099.615551 6.7073 BFGS: 56 11:35:05 -1101.156715 6.7117 BFGS: 57 11:35:06 -1102.672590 6.7134 BFGS: 58 11:35:08 -1104.164138 6.7141 BFGS: 59 11:35:10 -1105.632685 6.7145 BFGS: 60 11:35:11 -1107.079433 6.7148 BFGS: 61 11:35:12 -1108.505673 6.7124 BFGS: 62 11:35:13 -1109.912772 6.7139 BFGS: 63 11:35:15 -1111.302601 6.7105 BFGS: 64 11:35:18 -1112.675337 6.7099 BFGS: 65 11:35:20 -1114.032760 6.7056 BFGS: 66 11:35:23 -1115.374574 6.7008 BFGS: 67 11:35:25 -1116.701446 6.6956 BFGS: 68 11:35:26 -1118.014187 6.6901 BFGS: 69 11:35:27 -1119.313561 6.6843 BFGS: 70 11:35:28 -1120.600303 6.6783 BFGS: 71 11:35:29 -1121.875118 6.6849 BFGS: 72 11:35:31 -1123.138688 6.7444 BFGS: 73 11:35:33 -1124.391669 6.8028 BFGS: 74 11:35:34 -1125.635659 6.8657 BFGS: 75 11:35:35 -1126.870722 6.9198 BFGS: 76 11:35:36 -1128.098403 6.9763 BFGS: 77 11:35:38 -1129.317786 7.0319 BFGS: 78 11:35:39 -1130.531302 7.0867 BFGS: 79 11:35:40 -1131.738308 7.1408 BFGS: 80 11:35:40 -1132.939101 7.1965 BFGS: 81 11:35:41 -1134.133795 7.2493 BFGS: 82 11:35:43 -1135.323599 7.3018 BFGS: 83 11:35:44 -1136.509241 7.3532 BFGS: 84 11:35:45 -1137.691024 7.4031 BFGS: 85 11:35:47 -1138.870087 7.4542 BFGS: 86 11:35:48 -1140.046022 7.5044 BFGS: 87 11:35:49 -1141.219629 7.5540 BFGS: 88 11:35:51 -1142.391622 7.6031 BFGS: 89 11:35:54 -1143.562643 7.6517 BFGS: 90 11:35:58 -1144.733343 7.6997 BFGS: 91 11:35:59 -1145.902204 7.7427 BFGS: 92 11:36:00 -1147.053758 7.8219 BFGS: 93 11:36:01 -1148.209301 7.8844 BFGS: 94 11:36:02 -1149.362146 7.9378 BFGS: 95 11:36:04 -1150.511069 7.9900 BFGS: 96 11:36:05 -1151.656405 8.0417 BFGS: 97 11:36:07 -1152.798756 8.0931 BFGS: 98 11:36:09 -1153.938771 8.1444 BFGS: 99 11:36:10 -1155.078113 8.1965 BFGS: 100 11:36:12 -1156.217360 8.2528 BFGS: 101 11:36:13 -1157.357047 8.3033 BFGS: 102 11:36:15 -1158.497770 8.3532 BFGS: 103 11:36:17 -1159.639186 8.4025 BFGS: 104 11:36:19 -1160.782239 8.4520 BFGS: 105 11:36:21 -1161.926985 8.5008 BFGS: 106 11:36:23 -1163.073958 8.5489 BFGS: 107 11:36:25 -1164.224180 8.5975 BFGS: 108 11:36:28 -1165.378253 8.6463 BFGS: 109 11:36:29 -1166.536345 8.6920 BFGS: 110 11:36:31 -1167.698230 8.7360 BFGS: 111 11:36:32 -1168.863963 8.7772 BFGS: 112 11:36:32 -1170.033375 8.8183 BFGS: 113 11:36:34 -1171.206391 8.8567 BFGS: 114 11:36:35 -1172.382299 8.8924 BFGS: 115 11:36:37 -1173.560614 8.9250 BFGS: 116 11:36:39 -1174.739547 8.9541 BFGS: 117 11:36:40 -1175.918438 8.9816 BFGS: 118 11:36:42 -1177.096411 9.0040 BFGS: 119 11:36:43 -1178.271986 9.0210 BFGS: 120 11:36:45 -1179.444840 9.0349 BFGS: 121 11:36:47 -1180.613774 9.0433 BFGS: 122 11:36:49 -1181.778310 9.0449 BFGS: 123 11:36:51 -1182.938328 9.0422 BFGS: 124 11:36:53 -1184.093598 9.0388 BFGS: 125 11:36:54 -1185.243077 9.0255 BFGS: 126 11:36:54 -1186.388110 9.0083 BFGS: 127 11:36:55 -1187.529398 8.9890 BFGS: 128 11:36:56 -1188.667174 8.9706 BFGS: 129 11:36:57 -1189.802416 8.9426 BFGS: 130 11:36:59 -1190.935488 8.9108 BFGS: 131 11:37:00 -1192.066885 8.8758 BFGS: 132 11:37:01 -1193.197151 8.8377 BFGS: 133 11:37:02 -1194.327158 8.8013 BFGS: 134 11:37:03 -1195.457547 8.7589 BFGS: 135 11:37:04 -1196.588627 8.7129 BFGS: 136 11:37:06 -1197.721175 8.6640 BFGS: 137 11:37:09 -1198.856404 8.6126 BFGS: 138 11:37:11 -1199.996750 8.5571 BFGS: 139 11:37:13 -1201.142598 8.5004 BFGS: 140 11:37:15 -1202.292585 8.4393 BFGS: 141 11:37:18 -1203.447823 8.3753 BFGS: 142 11:37:19 -1204.609083 8.3080 BFGS: 143 11:37:21 -1205.777207 8.2371 BFGS: 144 11:37:21 -1206.953321 8.1640 BFGS: 145 11:37:23 -1208.137487 8.0852 BFGS: 146 11:37:24 -1209.330516 8.0022 BFGS: 147 11:37:26 -1210.532893 7.9144 BFGS: 148 11:37:29 -1211.744864 7.8259 BFGS: 149 11:37:30 -1212.966930 7.7289 BFGS: 150 11:37:30 -1214.193426 7.6269 BFGS: 151 11:37:32 -1215.409991 7.5212 BFGS: 152 11:37:33 -1216.616907 7.5175 BFGS: 153 11:37:34 -1217.813675 7.5407 BFGS: 154 11:37:36 -1219.000135 7.5643 BFGS: 155 11:37:37 -1220.175962 7.6195 BFGS: 156 11:37:38 -1221.340964 7.8181 BFGS: 157 11:37:40 -1222.494895 8.0179 BFGS: 158 11:37:44 -1223.637657 8.2186 BFGS: 159 11:37:45 -1224.769239 8.4200 BFGS: 160 11:37:47 -1225.889198 8.6223 BFGS: 161 11:37:48 -1226.998176 8.8247 BFGS: 162 11:37:50 -1228.098301 9.0277 BFGS: 163 11:37:52 -1229.185486 9.2320 BFGS: 164 11:37:53 -1230.261886 9.4348 BFGS: 165 11:37:54 -1231.325952 9.6396 BFGS: 166 11:37:56 -1232.380989 9.8415 BFGS: 167 11:37:58 -1233.424104 10.0448 BFGS: 168 11:38:00 -1234.464936 10.2457 BFGS: 169 11:38:02 -1235.487590 10.4571 BFGS: 170 11:38:03 -1236.505771 10.6531 BFGS: 171 11:38:05 -1237.505359 10.8647 BFGS: 172 11:38:08 -1238.500357 11.0602 BFGS: 173 11:38:09 -1239.479585 11.2669 BFGS: 174 11:38:11 -1240.451923 11.4649 BFGS: 175 11:38:12 -1241.412153 11.6681 BFGS: 176 11:38:14 -1242.369400 11.8660 BFGS: 177 11:38:15 -1243.313781 12.0679 BFGS: 178 11:38:18 -1244.250372 12.2643 BFGS: 179 11:38:20 -1245.176865 12.4631 BFGS: 180 11:38:22 -1246.095914 12.6580 BFGS: 181 11:38:23 -1247.006397 12.8531 BFGS: 182 11:38:25 -1247.910329 13.0466 BFGS: 183 11:38:27 -1248.806352 13.2413 BFGS: 184 11:38:28 -1249.696314 13.4329 BFGS: 185 11:38:30 -1250.579230 13.6259 BFGS: 186 11:38:32 -1251.456987 13.8155 BFGS: 187 11:38:33 -1252.328690 14.0082 BFGS: 188 11:38:34 -1253.196224 14.1943 BFGS: 189 11:38:36 -1254.058022 14.3855 BFGS: 190 11:38:37 -1254.916785 14.5704 BFGS: 191 11:38:37 -1255.769726 14.7612 BFGS: 192 11:38:38 -1256.621110 14.9423 BFGS: 193 11:38:40 -1257.466454 15.1331 BFGS: 194 11:38:41 -1258.311834 15.3101 BFGS: 195 11:38:43 -1259.151011 15.4997 BFGS: 196 11:38:44 -1259.990824 15.6738 BFGS: 197 11:38:45 -1260.825365 15.8588 BFGS: 198 11:38:47 -1261.660371 16.0309 BFGS: 199 11:38:49 -1262.491654 16.2095 BFGS: 200 11:38:50 -1263.323086 16.3781 BFGS: 201 11:38:52 -1264.152081 16.5512 BFGS: 202 11:38:53 -1264.981174 16.7145 BFGS: 203 11:38:54 -1265.808577 16.8778 BFGS: 204 11:38:56 -1266.636085 17.0331 BFGS: 205 11:38:58 -1267.462666 17.1867 BFGS: 206 11:39:02 -1268.288370 17.3320 BFGS: 207 11:39:02 -1269.113837 17.4736 BFGS: 208 11:39:03 -1269.939696 17.6072 BFGS: 209 11:39:04 -1270.765438 17.7359 BFGS: 210 11:39:05 -1271.591920 17.8558 BFGS: 211 11:39:07 -1272.418536 17.9704 BFGS: 212 11:39:08 -1273.246343 18.0755 BFGS: 213 11:39:10 -1274.074408 18.1754 BFGS: 214 11:39:12 -1274.905174 18.2653 BFGS: 215 11:39:14 -1275.736098 18.3513 BFGS: 216 11:39:16 -1276.569240 18.4253 BFGS: 217 11:39:17 -1277.402844 18.4978 BFGS: 218 11:39:19 -1278.239451 18.5567 BFGS: 219 11:39:22 -1279.076810 18.6172 BFGS: 220 11:39:24 -1279.918098 18.6622 BFGS: 221 11:39:25 -1280.760223 18.7126 BFGS: 222 11:39:27 -1281.606817 18.7452 BFGS: 223 11:39:28 -1282.453892 18.7867 BFGS: 224 11:39:30 -1283.306496 18.8095 BFGS: 225 11:39:30 -1284.159559 18.8422 BFGS: 226 11:39:33 -1285.018103 18.8580 BFGS: 227 11:39:36 -1285.877948 18.8820 BFGS: 228 11:39:38 -1286.743145 18.8925 BFGS: 229 11:39:40 -1287.609364 18.9086 BFGS: 230 11:39:42 -1288.480816 18.9141 BFGS: 231 11:39:46 -1289.354678 18.9233 BFGS: 232 11:39:48 -1290.233106 18.9245 BFGS: 233 11:39:50 -1291.114265 18.9275 BFGS: 234 11:39:51 -1291.999610 18.9244 BFGS: 235 11:39:53 -1292.887849 18.9217 BFGS: 236 11:39:56 -1293.780042 18.9140 BFGS: 237 11:39:57 -1294.675112 18.9058 BFGS: 238 11:39:59 -1295.573868 18.8937 BFGS: 239 11:40:01 -1296.475686 18.8802 BFGS: 240 11:40:03 -1297.381040 18.8631 BFGS: 241 11:40:04 -1298.289500 18.8443 BFGS: 242 11:40:06 -1299.201398 18.8217 BFGS: 243 11:40:07 -1300.116130 18.7977 BFGS: 244 11:40:08 -1301.034401 18.7696 BFGS: 245 11:40:10 -1301.955819 18.7398 BFGS: 246 11:40:11 -1302.880799 18.7062 BFGS: 247 11:40:12 -1303.809007 18.6705 BFGS: 248 11:40:13 -1304.740869 18.6309 BFGS: 249 11:40:14 -1305.675789 18.5893 BFGS: 250 11:40:16 -1306.614792 18.5527 BFGS: 251 11:40:18 -1307.556633 18.5060 BFGS: 252 11:40:19 -1308.503421 18.4528 BFGS: 253 11:40:20 -1309.452864 18.3997 BFGS: 254 11:40:21 -1310.406843 18.3401 BFGS: 255 11:40:23 -1311.364070 18.2798 BFGS: 256 11:40:25 -1312.326318 18.2134 BFGS: 257 11:40:26 -1313.292237 18.1458 BFGS: 258 11:40:28 -1314.262736 18.0725 BFGS: 259 11:40:31 -1315.237108 17.9980 BFGS: 260 11:40:33 -1316.216984 17.9172 BFGS: 261 11:40:35 -1317.200957 17.8351 BFGS: 262 11:40:36 -1318.190833 17.7468 BFGS: 263 11:40:37 -1319.185155 17.6567 BFGS: 264 11:40:39 -1320.185726 17.5606 BFGS: 265 11:40:41 -1321.191098 17.4625 BFGS: 266 11:40:42 -1322.203123 17.3583 BFGS: 267 11:40:44 -1323.220327 17.2519 BFGS: 268 11:40:45 -1324.244788 17.1389 BFGS: 269 11:40:47 -1325.274103 17.0242 BFGS: 270 11:40:47 -1326.311232 16.9025 BFGS: 271 11:40:49 -1327.354205 16.7790 BFGS: 272 11:40:50 -1328.405842 16.6480 BFGS: 273 11:40:51 -1329.462642 16.5154 BFGS: 274 11:40:53 -1330.528878 16.3745 BFGS: 275 11:40:55 -1331.601196 16.2325 BFGS: 276 11:40:57 -1332.684055 16.0811 BFGS: 277 11:40:58 -1333.773082 15.9294 BFGS: 278 11:41:00 -1334.873966 15.7668 BFGS: 279 11:41:01 -1335.981070 15.6049 BFGS: 280 11:41:03 -1337.101575 15.4301 BFGS: 281 11:41:05 -1338.228574 15.2577 BFGS: 282 11:41:06 -1339.371091 15.0694 BFGS: 283 11:41:07 -1340.519618 14.8862 BFGS: 284 11:41:09 -1341.686344 14.6830 BFGS: 285 11:41:11 -1342.858280 14.4901 BFGS: 286 11:41:13 -1344.051156 14.2712 BFGS: 287 11:41:14 -1345.247404 14.0649 BFGS: 288 11:41:16 -1346.468483 13.8284 BFGS: 289 11:41:17 -1347.693660 13.6074 BFGS: 290 11:41:20 -1348.945971 13.3538 BFGS: 291 11:41:20 -1350.204625 13.1159 BFGS: 292 11:41:21 -1351.490316 12.8453 BFGS: 293 11:41:23 -1352.786235 12.5852 BFGS: 294 11:41:25 -1354.112047 12.2946 BFGS: 295 11:41:27 -1355.450394 12.0123 BFGS: 296 11:41:28 -1356.819694 11.7018 BFGS: 297 11:41:29 -1358.208280 11.3921 BFGS: 298 11:41:30 -1359.631413 11.0531 BFGS: 299 11:41:31 -1361.078258 10.7115 BFGS: 300 11:41:32 -1362.564331 10.3391 BFGS: 301 11:41:34 -1364.079447 9.9611 BFGS: 302 11:41:35 -1365.639556 9.5483 BFGS: 303 11:41:37 -1367.236346 9.1247 BFGS: 304 11:41:39 -1368.880603 8.6632 BFGS: 305 11:41:41 -1370.573928 8.1821 BFGS: 306 11:41:43 -1372.333763 7.6597 BFGS: 307 11:41:43 -1374.152970 7.6945 BFGS: 308 11:41:45 -1376.056652 7.9024 BFGS: 309 11:41:47 -1378.040595 8.1452 BFGS: 310 11:41:50 -1380.134466 8.4496 BFGS: 311 11:41:51 -1382.336008 8.8166 BFGS: 312 11:41:52 -1384.696069 9.2830 BFGS: 313 11:41:56 -1387.205422 9.8574 BFGS: 314 11:41:57 -1389.940487 10.5979 BFGS: 315 11:41:58 -1392.693478 11.4534 BFGS: 316 11:42:00 -1394.973512 12.2593 BFGS: 317 11:42:01 -1396.870089 12.9403 BFGS: 318 11:42:02 -1398.454096 13.4596 BFGS: 319 11:42:03 -1399.856888 13.7771 BFGS: 320 11:42:04 -1401.174092 13.9225 BFGS: 321 11:42:05 -1402.470014 13.9199 BFGS: 322 11:42:07 -1403.744822 13.8252 BFGS: 323 11:42:08 -1404.996174 13.6544 BFGS: 324 11:42:09 -1406.197466 13.4509 BFGS: 325 11:42:10 -1407.351121 13.2083 BFGS: 326 11:42:11 -1408.435338 12.9658 BFGS: 327 11:42:12 -1409.465292 12.7004 BFGS: 328 11:42:14 -1410.426072 12.4499 BFGS: 329 11:42:14 -1411.339885 12.1827 BFGS: 330 11:42:15 -1412.194378 11.9343 BFGS: 331 11:42:17 -1413.010062 11.6741 BFGS: 332 11:42:18 -1413.778165 11.4303 BFGS: 333 11:42:20 -1414.513514 11.1799 BFGS: 334 11:42:21 -1415.211359 10.9414 BFGS: 335 11:42:22 -1415.881170 10.7005 BFGS: 336 11:42:23 -1416.520996 10.4705 BFGS: 337 11:42:24 -1417.136876 10.2378 BFGS: 338 11:42:25 -1417.727978 10.0111 BFGS: 339 11:42:27 -1418.297935 9.7856 BFGS: 340 11:42:27 -1418.846989 9.5704 BFGS: 341 11:42:28 -1419.378472 9.3561 BFGS: 342 11:42:29 -1419.892130 9.1491 BFGS: 343 11:42:30 -1420.388177 8.9361 BFGS: 344 11:42:32 -1420.868334 8.7254 BFGS: 345 11:42:33 -1421.333114 8.5176 BFGS: 346 11:42:34 -1421.783487 8.3149 BFGS: 347 11:42:37 -1422.219930 8.1139 BFGS: 348 11:42:39 -1422.642902 7.9132 BFGS: 349 11:42:41 -1423.053169 7.7145 BFGS: 350 11:42:43 -1423.451119 7.5196 BFGS: 351 11:42:45 -1423.837024 7.3249 BFGS: 352 11:42:47 -1424.211297 7.1321 BFGS: 353 11:42:49 -1424.574171 6.9414 BFGS: 354 11:42:49 -1424.926219 6.7569 BFGS: 355 11:42:51 -1425.267701 6.5705 BFGS: 356 11:42:53 -1425.598696 6.3856 BFGS: 357 11:42:54 -1425.919541 6.2046 BFGS: 358 11:42:56 -1426.230395 6.0231 BFGS: 359 11:42:58 -1426.531482 5.8433 BFGS: 360 11:42:58 -1426.822972 5.6652 BFGS: 361 11:43:00 -1427.105066 5.4888 BFGS: 362 11:43:02 -1427.377921 5.3140 BFGS: 363 11:43:03 -1427.641716 5.1426 BFGS: 364 11:43:04 -1427.896601 4.9710 BFGS: 365 11:43:05 -1428.142766 4.8034 BFGS: 366 11:43:06 -1428.380223 4.6348 BFGS: 367 11:43:07 -1428.609336 4.4672 BFGS: 368 11:43:09 -1428.829922 4.3019 BFGS: 369 11:43:12 -1429.042359 4.1375 BFGS: 370 11:43:13 -1429.246669 3.9805 BFGS: 371 11:43:14 -1429.442959 3.8194 BFGS: 372 11:43:16 -1429.631285 3.6601 BFGS: 373 11:43:18 -1429.811864 3.5019 BFGS: 374 11:43:19 -1429.984664 3.3459 BFGS: 375 11:43:20 -1430.149693 3.1912 BFGS: 376 11:43:21 -1430.307286 3.0371 BFGS: 377 11:43:22 -1430.457311 2.8851 BFGS: 378 11:43:24 -1430.600021 2.7340 BFGS: 379 11:43:25 -1430.735331 2.5848 BFGS: 380 11:43:26 -1430.863454 2.4366 BFGS: 381 11:43:27 -1430.984340 2.2902 BFGS: 382 11:43:29 -1431.098166 2.1448 BFGS: 383 11:43:32 -1431.204909 2.0011 BFGS: 384 11:43:33 -1431.304731 1.8581 BFGS: 385 11:43:35 -1431.397738 1.7167 BFGS: 386 11:43:36 -1431.483830 1.5775 BFGS: 387 11:43:37 -1431.563191 1.4390 BFGS: 388 11:43:38 -1431.635783 1.3024 BFGS: 389 11:43:39 -1431.701761 1.1667 BFGS: 390 11:43:41 -1431.761102 1.0330 BFGS: 391 11:43:43 -1431.813942 0.9001 BFGS: 392 11:43:44 -1431.860269 0.7692 BFGS: 393 11:43:45 -1431.900203 0.6392 BFGS: 394 11:43:46 -1431.933749 0.5112 BFGS: 395 11:43:49 -1431.961016 0.3842 BFGS: 396 11:43:50 -1431.982042 0.2607 BFGS: 397 11:43:51 -1431.996923 0.2114 BFGS: 398 11:43:54 -1432.005778 0.1883 BFGS: 399 11:43:55 -1432.008960 0.1626 BFGS: 400 11:43:57 -1432.010066 0.1525 BFGS: 401 11:43:59 -1432.014596 0.1361 BFGS: 402 11:44:02 -1432.017064 0.0951 BFGS: 403 11:44:04 -1432.018654 0.0428 BFGS: 404 11:44:07 -1432.018698 0.0344 BFGS: 405 11:44:10 -1432.018761 0.0223 BFGS: 406 11:44:10 -1432.018787 0.0171 BFGS: 407 11:44:11 -1432.018814 0.0093 BFGS: 408 11:44:12 -1432.018823 0.0069 BFGS: 409 11:44:13 -1432.018831 0.0088 BFGS: 410 11:44:15 -1432.018839 0.0099 BFGS: 411 11:44:16 -1432.018844 0.0067 BFGS: 412 11:44:17 -1432.018845 0.0024 BFGS: 413 11:44:18 -1432.018845 0.0005 BFGS: 414 11:44:20 -1432.018845 0.0001 BFGS: 415 11:44:22 -1432.018845 0.0000 BFGS: 416 11:44:24 -1432.018845 0.0000 BFGS: 417 11:44:26 -1432.018845 0.0000 BFGS: 418 11:44:28 -1432.018845 0.0000 BFGS: 419 11:44:29 -1432.018845 0.0000 BFGS: 420 11:44:31 -1432.018845 0.0000 BFGS: 421 11:44:33 -1432.018845 0.0000 BFGS: 422 11:44:35 -1432.018845 0.0000 BFGS: 423 11:44:38 -1432.018845 0.0000 BFGS: 424 11:44:40 -1432.018845 0.0000 Minimization converged after 424 steps. Maximum force component: 5.202151612286395e-09 eV/Angstrom Maximum stress component: 1.503782844136319e-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 = [[2.99589102e-33 3.76626300e-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 0.00000000e+00 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([[9.0830265115227, 7.566666462301693e-17, 9.158563064456943e-32], [-4.54151325576135, 7.866131702226303, 4.6011471488714413e-32], [8.228741501188615e-31, 1.06006679081094e-30, 13.005073296169485]]) forces = [[ 1.59227656e-30 -2.75790390e-30 1.55027819e-28] [ 4.77682968e-30 -1.37895195e-29 -7.29542677e-29] [ 6.36910624e-30 -1.10316156e-29 1.55027819e-28] [ 3.82146374e-29 -1.10316156e-28 -3.37970576e-09] [-1.27382125e-28 4.41264624e-29 3.37970576e-09] [ 1.27382125e-29 -1.10316156e-28 -3.37970576e-09] [-1.14643912e-28 -6.61896936e-29 3.37970576e-09] [ 2.54764249e-29 -4.41264624e-29 -3.37970576e-09] [-1.14643912e-28 -6.61896936e-29 3.37970576e-09] [ 1.27382125e-29 -2.20632312e-29 -3.87569547e-29] [-1.27382125e-29 -1.06116397e-46 2.73578504e-29] [ 1.27382125e-29 1.06116397e-46 -3.64771338e-29] [ 3.82146374e-29 -2.20632312e-29 -3.41973130e-29] [-1.91073187e-29 -1.59174596e-46 -1.70986565e-30] [-1.27382125e-29 -1.06116397e-46 -5.69955216e-31] [ 1.27382125e-29 -2.20632312e-29 -3.87569547e-29] [-1.27382125e-29 -1.06116397e-46 2.73578504e-29] [ 1.27382125e-29 1.06116397e-46 -3.64771338e-29] [-7.64292748e-29 4.41264624e-29 -9.11928346e-30] [-3.82146374e-29 -2.20632312e-29 7.40941781e-30] [ 5.09528499e-29 -4.41264624e-29 -3.19174921e-29] [-4.45837437e-29 -3.30948468e-29 -2.27982087e-29] [-4.37876054e-29 4.13685585e-30 -2.73578504e-29] [-1.91073187e-29 -2.20632312e-29 -2.73578504e-29] [-7.64292748e-29 4.41264624e-29 -9.11928346e-30] [-3.82146374e-29 -2.20632312e-29 4.55964173e-30] [ 5.09528499e-29 -4.41264624e-29 -3.19174921e-29] [ 4.35072622e-10 3.64646025e-27 2.90677160e-29] [-2.17536311e-10 3.76783943e-10 6.83946260e-30] [-2.17536311e-10 -3.76783943e-10 2.73578504e-29] [ 4.35072622e-10 3.63542863e-27 4.38690787e-42] [-2.17536311e-10 3.76783943e-10 1.82385669e-29] [-2.17536311e-10 -3.76783943e-10 5.47157008e-29] [ 4.35072622e-10 3.64646025e-27 2.96376712e-29] [-2.17536311e-10 3.76783943e-10 4.55964173e-30] [-2.17536311e-10 -3.76783943e-10 2.96376712e-29] [-4.35072622e-10 -3.62439701e-27 -4.38690787e-42] [ 2.17536311e-10 -3.76783943e-10 6.29800514e-29] [ 2.17536311e-10 3.76783943e-10 1.82385669e-29] [-4.35072622e-10 -3.60233378e-27 -2.73578504e-29] [ 2.17536311e-10 -3.76783943e-10 -2.73578504e-29] [ 2.17536311e-10 3.76783943e-10 4.55964173e-29] [-4.35072622e-10 -3.62439701e-27 -4.55964173e-30] [ 2.17536311e-10 -3.76783943e-10 -1.36789252e-29] [ 2.17536311e-10 3.76783943e-10 1.59587461e-29] [ 3.00837546e-09 -1.73688638e-09 6.02912008e-10] [-9.38909047e-26 3.47377276e-09 6.02912008e-10] [-3.00837546e-09 -1.73688638e-09 6.02912008e-10] [-3.00837546e-09 1.73688638e-09 -6.02912008e-10] [ 3.00837546e-09 1.73688638e-09 -6.02912008e-10] [ 9.38909047e-26 -3.47377276e-09 -6.02912008e-10] [ 3.00837546e-09 -1.73688638e-09 6.02912008e-10] [-9.38909047e-26 3.47377276e-09 6.02912008e-10] [-3.00837546e-09 -1.73688638e-09 6.02912008e-10] [-3.00837546e-09 1.73688638e-09 -6.02912008e-10] [ 3.00837546e-09 1.73688638e-09 -6.02912008e-10] [ 9.38909047e-26 -3.47377276e-09 -6.02912008e-10] [ 3.00837546e-09 -1.73688638e-09 6.02912008e-10] [-9.38909047e-26 3.47377276e-09 6.02912008e-10] [-3.00837546e-09 -1.73688638e-09 6.02912008e-10] [-3.00837546e-09 1.73688638e-09 -6.02912008e-10] [ 3.00837546e-09 1.73688638e-09 -6.02912008e-10] [ 9.38909047e-26 -3.47377276e-09 -6.02912008e-10] [-1.48670364e-10 8.58348750e-11 3.01495375e-09] [-8.59487370e-27 -1.71669750e-10 3.01495375e-09] [ 1.48670364e-10 8.58348750e-11 3.01495375e-09] [ 1.48670364e-10 -8.58348750e-11 -3.01495375e-09] [-1.48670364e-10 -8.58348750e-11 -3.01495375e-09] [-4.66033620e-26 1.71669750e-10 -3.01495375e-09] [-1.48670364e-10 8.58348750e-11 3.01495375e-09] [ 3.19289412e-26 -1.71669750e-10 3.01495375e-09] [ 1.48670364e-10 8.58348750e-11 3.01495375e-09] [ 1.48670364e-10 -8.58348750e-11 -3.01495375e-09] [-1.48670364e-10 -8.58348750e-11 -3.01495375e-09] [ 1.97698471e-26 1.71669750e-10 -3.01495375e-09] [-1.48670364e-10 8.58348750e-11 3.01495375e-09] [ 2.07539678e-26 -1.71669750e-10 3.01495375e-09] [ 1.48670364e-10 8.58348750e-11 3.01495375e-09] [ 1.48670364e-10 -8.58348750e-11 -3.01495375e-09] [-1.48670364e-10 -8.58348750e-11 -3.01495375e-09] [ 8.59487370e-27 1.71669750e-10 -3.01495375e-09] [-1.52973364e-09 8.83192129e-10 -5.20215161e-09] [ 5.18959222e-25 -1.76638426e-09 -5.20215161e-09] [ 1.52973364e-09 8.83192129e-10 -5.20215161e-09] [ 1.52973364e-09 -8.83192129e-10 5.20215161e-09] [-1.52973364e-09 -8.83192129e-10 5.20215161e-09] [-7.73733366e-26 1.76638426e-09 5.20215161e-09] [-1.52973364e-09 8.83192129e-10 -5.20215161e-09] [-5.71007702e-25 -1.76638426e-09 -5.20215161e-09] [ 1.52973364e-09 8.83192129e-10 -5.20215161e-09] [ 1.52973364e-09 -8.83192129e-10 5.20215161e-09] [-1.52973364e-09 -8.83192129e-10 5.20215161e-09] [-3.12164069e-25 1.76638426e-09 5.20215161e-09] [-1.52973364e-09 8.83192129e-10 -5.20215161e-09] [ 7.73733366e-26 -1.76638426e-09 -5.20215161e-09] [ 1.52973364e-09 8.83192129e-10 -5.20215161e-09] [ 1.52973364e-09 -8.83192129e-10 5.20215161e-09] [-1.52973364e-09 -8.83192129e-10 5.20215161e-09] [-3.12164069e-25 1.76638426e-09 5.20215161e-09]] stress = [-4.57682052e-13 -4.57682052e-13 -1.50378284e-11 6.24352926e-42 2.26969021e-42 8.50531847e-29] energy per atom = -14.46483681917709 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0