element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 14:31:06 -777.868524 9.2425 BFGS: 1 14:31:06 -780.168801 9.2015 BFGS: 2 14:31:06 -782.282750 9.1599 BFGS: 3 14:31:06 -784.294451 9.1185 BFGS: 4 14:31:07 -786.243810 9.0770 BFGS: 5 14:31:07 -788.153923 9.0353 BFGS: 6 14:31:07 -790.039469 8.9931 BFGS: 7 14:31:07 -791.910321 8.9499 BFGS: 8 14:31:07 -793.771492 8.9056 BFGS: 9 14:31:07 -795.627697 8.8648 BFGS: 10 14:31:07 -797.482256 8.8243 BFGS: 11 14:31:07 -799.337368 8.7824 BFGS: 12 14:31:07 -801.194355 8.7387 BFGS: 13 14:31:07 -803.053983 8.6955 BFGS: 14 14:31:07 -804.915558 8.6482 BFGS: 15 14:31:07 -806.779686 8.5989 BFGS: 16 14:31:07 -808.645919 8.5477 BFGS: 17 14:31:07 -810.513931 8.4957 BFGS: 18 14:31:07 -812.383102 8.4408 BFGS: 19 14:31:07 -814.253109 8.3858 BFGS: 20 14:31:07 -816.121521 8.3279 BFGS: 21 14:31:07 -817.988082 8.2679 BFGS: 22 14:31:07 -819.851642 8.2064 BFGS: 23 14:31:07 -821.711253 8.1435 BFGS: 24 14:31:07 -823.566108 8.0804 BFGS: 25 14:31:07 -825.415534 8.0157 BFGS: 26 14:31:07 -827.259452 7.9492 BFGS: 27 14:31:08 -829.095832 7.8817 BFGS: 28 14:31:08 -830.923922 7.8131 BFGS: 29 14:31:08 -832.742977 7.7436 BFGS: 30 14:31:08 -834.552339 7.6743 BFGS: 31 14:31:08 -836.350929 7.6027 BFGS: 32 14:31:08 -838.139228 7.5304 BFGS: 33 14:31:08 -839.915925 7.4573 BFGS: 34 14:31:08 -841.680476 7.3832 BFGS: 35 14:31:08 -843.432407 7.3082 BFGS: 36 14:31:08 -845.171573 7.2324 BFGS: 37 14:31:08 -846.898143 7.1560 BFGS: 38 14:31:08 -848.611220 7.0778 BFGS: 39 14:31:08 -850.310586 6.9985 BFGS: 40 14:31:08 -851.996109 6.9181 BFGS: 41 14:31:08 -853.667783 6.8365 BFGS: 42 14:31:08 -855.325858 6.7537 BFGS: 43 14:31:08 -856.969162 6.6698 BFGS: 44 14:31:08 -858.597526 6.5847 BFGS: 45 14:31:08 -860.211171 6.4984 BFGS: 46 14:31:08 -861.810634 6.4119 BFGS: 47 14:31:08 -863.396430 6.3235 BFGS: 48 14:31:09 -864.969005 6.2341 BFGS: 49 14:31:09 -866.528947 6.1438 BFGS: 50 14:31:09 -868.077323 6.0533 BFGS: 51 14:31:09 -869.614874 5.9614 BFGS: 52 14:31:09 -871.143666 5.8703 BFGS: 53 14:31:09 -872.665722 5.7773 BFGS: 54 14:31:09 -874.181106 5.6872 BFGS: 55 14:31:09 -875.691290 5.6060 BFGS: 56 14:31:09 -877.198279 5.5254 BFGS: 57 14:31:09 -878.703935 5.4473 BFGS: 58 14:31:09 -880.210205 5.3676 BFGS: 59 14:31:09 -881.719731 5.2906 BFGS: 60 14:31:09 -883.233461 5.2150 BFGS: 61 14:31:09 -884.753316 5.1435 BFGS: 62 14:31:09 -886.302661 5.0751 BFGS: 63 14:31:09 -887.898228 5.0100 BFGS: 64 14:31:09 -889.560576 4.9532 BFGS: 65 14:31:09 -891.310161 4.9046 BFGS: 66 14:31:09 -893.164880 4.8668 BFGS: 67 14:31:09 -895.137469 4.8417 BFGS: 68 14:31:09 -897.235641 4.8298 BFGS: 69 14:31:09 -899.461921 4.8299 BFGS: 70 14:31:09 -901.820819 4.8443 BFGS: 71 14:31:10 -904.309319 4.8714 BFGS: 72 14:31:10 -906.936914 4.9112 BFGS: 73 14:31:10 -909.698102 4.9633 BFGS: 74 14:31:10 -912.605543 5.0292 BFGS: 75 14:31:10 -915.640193 5.1064 BFGS: 76 14:31:10 -918.810699 5.1938 BFGS: 77 14:31:10 -921.913012 5.2833 BFGS: 78 14:31:10 -925.367470 5.3861 BFGS: 79 14:31:10 -928.812905 5.4995 BFGS: 80 14:31:10 -932.063983 5.6094 BFGS: 81 14:31:10 -935.930067 5.7408 BFGS: 82 14:31:10 -939.770510 5.8698 BFGS: 83 14:31:10 -943.966395 6.1098 BFGS: 84 14:31:10 -948.127807 6.3555 BFGS: 85 14:31:10 -951.561230 6.5774 BFGS: 86 14:31:10 -955.487784 6.8121 BFGS: 87 14:31:10 -959.398408 7.0431 BFGS: 88 14:31:10 -963.029270 7.2499 BFGS: 89 14:31:10 -966.862407 7.4593 BFGS: 90 14:31:10 -970.656853 7.6703 BFGS: 91 14:31:10 -974.455643 7.8722 BFGS: 92 14:31:10 -977.609081 7.9897 BFGS: 93 14:31:11 -981.442366 8.2320 BFGS: 94 14:31:11 -984.961242 8.4322 BFGS: 95 14:31:11 -988.379172 8.6211 BFGS: 96 14:31:11 -991.680327 8.7985 BFGS: 97 14:31:11 -994.860307 8.9626 BFGS: 98 14:31:11 -997.933958 9.1173 BFGS: 99 14:31:11 -1000.916328 9.2577 BFGS: 100 14:31:11 -1003.830983 9.3906 BFGS: 101 14:31:11 -1006.683579 9.5129 BFGS: 102 14:31:11 -1009.482632 9.6246 BFGS: 103 14:31:11 -1012.230761 9.7248 BFGS: 104 14:31:11 -1014.934285 9.8158 BFGS: 105 14:31:11 -1017.587575 9.8968 BFGS: 106 14:31:11 -1020.191144 9.9689 BFGS: 107 14:31:11 -1022.741759 10.0320 BFGS: 108 14:31:11 -1025.239488 10.0881 BFGS: 109 14:31:11 -1027.682948 10.1376 BFGS: 110 14:31:11 -1030.076399 10.1809 BFGS: 111 14:31:11 -1032.420675 10.2209 BFGS: 112 14:31:11 -1034.721248 10.2586 BFGS: 113 14:31:11 -1036.982184 10.2930 BFGS: 114 14:31:11 -1039.210216 10.3282 BFGS: 115 14:31:12 -1041.409129 10.3600 BFGS: 116 14:31:12 -1043.584866 10.3910 BFGS: 117 14:31:12 -1045.746176 10.4214 BFGS: 118 14:31:12 -1047.895073 10.4528 BFGS: 119 14:31:12 -1050.037535 10.4831 BFGS: 120 14:31:12 -1052.174689 10.5133 BFGS: 121 14:31:12 -1054.309367 10.5431 BFGS: 122 14:31:12 -1056.444025 10.5714 BFGS: 123 14:31:12 -1058.579883 10.6001 BFGS: 124 14:31:12 -1060.714990 10.6277 BFGS: 125 14:31:12 -1062.847281 10.6566 BFGS: 126 14:31:12 -1064.990531 10.6834 BFGS: 127 14:31:12 -1067.122125 10.7109 BFGS: 128 14:31:12 -1069.323789 10.7429 BFGS: 129 14:31:12 -1071.513663 10.7736 BFGS: 130 14:31:12 -1073.793730 10.8054 BFGS: 131 14:31:12 -1075.987768 10.8470 BFGS: 132 14:31:12 -1078.181270 10.8821 BFGS: 133 14:31:12 -1080.375128 10.9186 BFGS: 134 14:31:12 -1082.567823 10.9561 BFGS: 135 14:31:12 -1084.764040 10.9902 BFGS: 136 14:31:12 -1086.953519 11.0227 BFGS: 137 14:31:13 -1089.141615 11.0546 BFGS: 138 14:31:13 -1091.315592 11.0857 BFGS: 139 14:31:13 -1093.478588 11.1157 BFGS: 140 14:31:13 -1095.620195 11.1458 BFGS: 141 14:31:13 -1097.737777 11.1747 BFGS: 142 14:31:13 -1099.826074 11.2063 BFGS: 143 14:31:13 -1101.882721 11.2320 BFGS: 144 14:31:13 -1103.903101 11.2593 BFGS: 145 14:31:13 -1105.895257 11.2833 BFGS: 146 14:31:13 -1107.849801 11.3138 BFGS: 147 14:31:13 -1109.781511 11.4349 BFGS: 148 14:31:13 -1111.683092 11.6218 BFGS: 149 14:31:13 -1113.569939 11.7364 BFGS: 150 14:31:13 -1115.435149 11.9159 BFGS: 151 14:31:13 -1117.292434 12.0321 BFGS: 152 14:31:14 -1119.134038 12.2018 BFGS: 153 14:31:14 -1120.973051 12.3232 BFGS: 154 14:31:14 -1122.803448 12.4838 BFGS: 155 14:31:14 -1124.631963 12.6096 BFGS: 156 14:31:14 -1126.454733 12.7623 BFGS: 157 14:31:14 -1128.276063 12.8893 BFGS: 158 14:31:14 -1130.092757 13.0349 BFGS: 159 14:31:14 -1131.907290 13.1604 BFGS: 160 14:31:14 -1133.717319 13.2984 BFGS: 161 14:31:14 -1135.524614 13.4199 BFGS: 162 14:31:15 -1137.325994 13.5512 BFGS: 163 14:31:15 -1139.124294 13.6665 BFGS: 164 14:31:15 -1140.916390 13.7902 BFGS: 165 14:31:15 -1142.704395 13.8978 BFGS: 166 14:31:15 -1144.485787 14.0125 BFGS: 167 14:31:15 -1146.261776 14.1133 BFGS: 168 14:31:15 -1148.030350 14.2181 BFGS: 169 14:31:16 -1149.787314 14.3091 BFGS: 170 14:31:16 -1151.529950 14.4039 BFGS: 171 14:31:16 -1153.258497 14.4855 BFGS: 172 14:31:16 -1154.975646 14.5662 BFGS: 173 14:31:16 -1156.680724 14.6403 BFGS: 174 14:31:17 -1158.374877 14.7112 BFGS: 175 14:31:17 -1160.059464 14.7713 BFGS: 176 14:31:17 -1161.733375 14.8329 BFGS: 177 14:31:17 -1163.400265 14.8809 BFGS: 178 14:31:17 -1165.058101 14.9337 BFGS: 179 14:31:17 -1166.711845 14.9740 BFGS: 180 14:31:17 -1168.358200 15.0163 BFGS: 181 14:31:17 -1170.004014 15.0478 BFGS: 182 14:31:17 -1171.647912 15.0857 BFGS: 183 14:31:17 -1173.299877 15.0874 BFGS: 184 14:31:18 -1174.948991 15.1312 BFGS: 185 14:31:18 -1176.693369 14.7420 BFGS: 186 14:31:18 -1178.415689 14.6175 BFGS: 187 14:31:18 -1180.149682 14.6799 BFGS: 188 14:31:18 -1181.970795 14.7542 BFGS: 189 14:31:18 -1183.840995 14.8098 BFGS: 190 14:31:18 -1185.826307 14.8581 BFGS: 191 14:31:18 -1187.907753 14.8415 BFGS: 192 14:31:19 -1190.138055 14.8514 BFGS: 193 14:31:19 -1192.505252 14.7333 BFGS: 194 14:31:19 -1195.050050 14.7017 BFGS: 195 14:31:19 -1197.731148 14.4371 BFGS: 196 14:31:19 -1200.597055 14.5003 BFGS: 197 14:31:19 -1203.453328 14.8373 BFGS: 198 14:31:19 -1206.523129 13.1445 BFGS: 199 14:31:19 -1209.381658 12.7238 BFGS: 200 14:31:19 -1212.096455 12.4132 BFGS: 201 14:31:19 -1214.588999 12.1770 BFGS: 202 14:31:19 -1216.852122 11.9977 BFGS: 203 14:31:19 -1218.935196 11.9061 BFGS: 204 14:31:19 -1220.886319 11.8378 BFGS: 205 14:31:20 -1222.736180 11.7823 BFGS: 206 14:31:20 -1224.512115 11.7256 BFGS: 207 14:31:20 -1226.228463 11.6641 BFGS: 208 14:31:20 -1227.899162 11.5934 BFGS: 209 14:31:20 -1229.531957 11.5096 BFGS: 210 14:31:20 -1231.133543 11.4099 BFGS: 211 14:31:21 -1232.706805 11.2924 BFGS: 212 14:31:21 -1234.256129 11.1571 BFGS: 213 14:31:21 -1235.783853 11.0044 BFGS: 214 14:31:22 -1237.291878 10.8277 BFGS: 215 14:31:22 -1238.780111 10.6309 BFGS: 216 14:31:22 -1240.251225 10.4139 BFGS: 217 14:31:22 -1241.704593 10.1773 BFGS: 218 14:31:22 -1243.144634 9.9512 BFGS: 219 14:31:22 -1244.574396 9.9790 BFGS: 220 14:31:23 -1245.998703 10.0118 BFGS: 221 14:31:23 -1247.421207 10.0498 BFGS: 222 14:31:23 -1248.847083 10.0942 BFGS: 223 14:31:23 -1250.278255 10.1424 BFGS: 224 14:31:23 -1251.716261 10.1918 BFGS: 225 14:31:23 -1253.159635 10.2456 BFGS: 226 14:31:23 -1254.619003 10.2951 BFGS: 227 14:31:23 -1256.105341 10.3482 BFGS: 228 14:31:23 -1257.629516 10.4032 BFGS: 229 14:31:23 -1259.194478 10.4617 BFGS: 230 14:31:23 -1260.805793 10.5137 BFGS: 231 14:31:23 -1262.457784 10.5679 BFGS: 232 14:31:24 -1264.149849 10.6171 BFGS: 233 14:31:24 -1265.868569 10.6606 BFGS: 234 14:31:24 -1267.613724 10.6927 BFGS: 235 14:31:24 -1269.322958 10.7414 BFGS: 236 14:31:24 -1271.085795 10.7729 BFGS: 237 14:31:24 -1272.831119 10.7827 BFGS: 238 14:31:24 -1274.574639 10.7935 BFGS: 239 14:31:24 -1276.302928 10.8039 BFGS: 240 14:31:24 -1278.009216 10.8088 BFGS: 241 14:31:24 -1279.690002 10.8084 BFGS: 242 14:31:25 -1281.343002 10.8024 BFGS: 243 14:31:25 -1282.967622 10.7914 BFGS: 244 14:31:25 -1284.558280 10.7737 BFGS: 245 14:31:25 -1286.106440 10.7439 BFGS: 246 14:31:25 -1287.606819 10.7025 BFGS: 247 14:31:25 -1289.057219 10.6553 BFGS: 248 14:31:25 -1290.478320 10.6068 BFGS: 249 14:31:25 -1291.879488 10.5603 BFGS: 250 14:31:25 -1293.259332 10.5129 BFGS: 251 14:31:25 -1294.619682 10.4664 BFGS: 252 14:31:25 -1295.964031 10.4194 BFGS: 253 14:31:25 -1297.289467 10.3758 BFGS: 254 14:31:25 -1298.599009 10.3285 BFGS: 255 14:31:25 -1299.902890 10.2825 BFGS: 256 14:31:25 -1301.195370 10.2362 BFGS: 257 14:31:25 -1302.478399 10.1904 BFGS: 258 14:31:26 -1303.751455 10.1455 BFGS: 259 14:31:26 -1305.012028 10.1003 BFGS: 260 14:31:26 -1306.259084 10.0552 BFGS: 261 14:31:26 -1307.494708 10.0111 BFGS: 262 14:31:26 -1308.715777 9.9664 BFGS: 263 14:31:26 -1309.934772 9.9228 BFGS: 264 14:31:26 -1311.137151 9.8790 BFGS: 265 14:31:26 -1312.338517 9.8346 BFGS: 266 14:31:26 -1313.535256 9.7920 BFGS: 267 14:31:26 -1314.723199 9.7485 BFGS: 268 14:31:27 -1315.908785 9.7057 BFGS: 269 14:31:27 -1317.089568 9.6634 BFGS: 270 14:31:27 -1318.260696 9.6237 BFGS: 271 14:31:28 -1319.429164 9.5822 BFGS: 272 14:31:28 -1320.593484 9.5411 BFGS: 273 14:31:28 -1321.753558 9.5012 BFGS: 274 14:31:29 -1322.900975 9.4606 BFGS: 275 14:31:29 -1324.050482 9.4205 BFGS: 276 14:31:29 -1325.198531 9.3813 BFGS: 277 14:31:29 -1326.343298 9.3426 BFGS: 278 14:31:29 -1327.481742 9.3041 BFGS: 279 14:31:30 -1328.620072 9.2683 BFGS: 280 14:31:30 -1329.748982 9.2312 BFGS: 281 14:31:30 -1330.881849 9.1951 BFGS: 282 14:31:30 -1332.012345 9.1597 BFGS: 283 14:31:30 -1333.140047 9.1250 BFGS: 284 14:31:30 -1334.264950 9.0910 BFGS: 285 14:31:31 -1335.382075 9.0576 BFGS: 286 14:31:31 -1336.501452 9.0249 BFGS: 287 14:31:31 -1337.617052 8.9931 BFGS: 288 14:31:31 -1338.729356 8.9620 BFGS: 289 14:31:31 -1339.837831 8.9315 BFGS: 290 14:31:31 -1340.942471 8.9098 BFGS: 291 14:31:31 -1342.037335 8.9006 BFGS: 292 14:31:31 -1343.133658 8.8880 BFGS: 293 14:31:31 -1344.215804 8.8750 BFGS: 294 14:31:31 -1345.302354 8.8571 BFGS: 295 14:31:31 -1346.383612 8.8416 BFGS: 296 14:31:31 -1347.447471 8.8196 BFGS: 297 14:31:31 -1348.514463 8.7962 BFGS: 298 14:31:31 -1349.554873 8.7742 BFGS: 299 14:31:31 -1350.604095 8.7475 BFGS: 300 14:31:31 -1351.652475 8.7200 BFGS: 301 14:31:31 -1352.689952 8.6951 BFGS: 302 14:31:32 -1353.696346 8.6662 BFGS: 303 14:31:32 -1354.703858 8.6345 BFGS: 304 14:31:32 -1355.714748 8.6024 BFGS: 305 14:31:32 -1356.695432 8.5706 BFGS: 306 14:31:32 -1357.678781 8.5374 BFGS: 307 14:31:32 -1358.655056 8.5043 BFGS: 308 14:31:32 -1359.636093 8.4690 BFGS: 309 14:31:32 -1360.613008 8.4325 BFGS: 310 14:31:32 -1361.613562 8.4052 BFGS: 311 14:31:32 -1362.631736 8.3865 BFGS: 312 14:31:32 -1363.646110 8.3586 BFGS: 313 14:31:32 -1364.639936 8.3122 BFGS: 314 14:31:32 -1365.784329 8.2956 BFGS: 315 14:31:32 -1366.975930 8.2813 BFGS: 316 14:31:32 -1368.210110 8.2920 BFGS: 317 14:31:32 -1369.484043 8.3075 BFGS: 318 14:31:32 -1370.848498 8.3231 BFGS: 319 14:31:32 -1372.257121 8.3448 BFGS: 320 14:31:32 -1373.746012 8.3647 BFGS: 321 14:31:33 -1375.261572 8.3856 BFGS: 322 14:31:33 -1376.785288 8.4075 BFGS: 323 14:31:33 -1378.307453 8.4298 BFGS: 324 14:31:33 -1379.826639 8.4559 BFGS: 325 14:31:33 -1381.434745 8.4805 BFGS: 326 14:31:33 -1383.033466 8.5075 BFGS: 327 14:31:33 -1384.595035 8.5315 BFGS: 328 14:31:33 -1386.119620 8.5570 BFGS: 329 14:31:33 -1387.619710 8.5795 BFGS: 330 14:31:33 -1389.073354 8.6011 BFGS: 331 14:31:33 -1390.466962 8.6223 BFGS: 332 14:31:33 -1391.804887 8.6422 BFGS: 333 14:31:33 -1393.073177 8.6601 BFGS: 334 14:31:33 -1394.268281 8.6762 BFGS: 335 14:31:33 -1395.394353 8.6883 BFGS: 336 14:31:33 -1396.447941 8.6986 BFGS: 337 14:31:33 -1397.450216 8.7097 BFGS: 338 14:31:33 -1398.426349 8.7194 BFGS: 339 14:31:33 -1399.403568 8.7294 BFGS: 340 14:31:33 -1400.404667 8.7386 BFGS: 341 14:31:34 -1401.436251 8.7483 BFGS: 342 14:31:34 -1402.510473 8.7571 BFGS: 343 14:31:34 -1403.627866 8.7659 BFGS: 344 14:31:34 -1404.790864 8.7747 BFGS: 345 14:31:34 -1405.990841 8.7860 BFGS: 346 14:31:34 -1407.225574 8.7950 BFGS: 347 14:31:34 -1408.491491 8.8018 BFGS: 348 14:31:34 -1409.783885 8.8086 BFGS: 349 14:31:34 -1411.104267 8.8137 BFGS: 350 14:31:34 -1412.442773 8.8200 BFGS: 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BFGS: 1083 14:32:18 -2013.563114 9.1332 BFGS: 1084 14:32:18 -2014.788845 8.9792 BFGS: 1085 14:32:18 -2015.972180 8.6928 BFGS: 1086 14:32:18 -2017.071675 8.3469 BFGS: 1087 14:32:18 -2018.176892 7.8556 BFGS: 1088 14:32:18 -2019.203741 7.3115 BFGS: 1089 14:32:18 -2019.969865 6.8015 BFGS: 1090 14:32:18 -2020.630697 6.3177 BFGS: 1091 14:32:18 -2021.188172 5.8673 BFGS: 1092 14:32:18 -2021.687557 5.4219 BFGS: 1093 14:32:19 -2022.135585 4.9968 BFGS: 1094 14:32:19 -2022.546867 4.5869 BFGS: 1095 14:32:19 -2022.921351 4.1896 BFGS: 1096 14:32:19 -2023.269447 3.8065 BFGS: 1097 14:32:19 -2023.592013 3.6556 BFGS: 1098 14:32:19 -2023.893464 3.5442 BFGS: 1099 14:32:19 -2024.174854 3.4322 BFGS: 1100 14:32:19 -2024.438428 3.3220 BFGS: 1101 14:32:19 -2024.690259 3.2091 BFGS: 1102 14:32:19 -2024.927957 3.0971 BFGS: 1103 14:32:19 -2025.156143 2.9869 BFGS: 1104 14:32:19 -2025.375418 2.8790 BFGS: 1105 14:32:19 -2025.587524 2.8537 BFGS: 1106 14:32:20 -2025.794967 2.9128 BFGS: 1107 14:32:20 -2025.998440 2.9733 BFGS: 1108 14:32:20 -2026.199850 3.0358 BFGS: 1109 14:32:20 -2026.400312 3.0991 BFGS: 1110 14:32:20 -2026.600646 3.1633 BFGS: 1111 14:32:20 -2026.802242 3.2269 BFGS: 1112 14:32:20 -2027.005747 3.2901 BFGS: 1113 14:32:20 -2027.211769 3.3531 BFGS: 1114 14:32:20 -2027.420788 3.4138 BFGS: 1115 14:32:20 -2027.633252 3.4715 BFGS: 1116 14:32:20 -2027.849451 3.5277 BFGS: 1117 14:32:20 -2028.069013 3.5800 BFGS: 1118 14:32:20 -2028.291504 3.6322 BFGS: 1119 14:32:20 -2028.517796 3.6773 BFGS: 1120 14:32:21 -2028.747749 3.7195 BFGS: 1121 14:32:21 -2028.980470 3.7568 BFGS: 1122 14:32:21 -2029.216469 3.7906 BFGS: 1123 14:32:21 -2029.454056 3.8199 BFGS: 1124 14:32:21 -2029.692365 3.8450 BFGS: 1125 14:32:21 -2029.931561 3.8661 BFGS: 1126 14:32:21 -2030.171364 3.8816 BFGS: 1127 14:32:21 -2030.413684 3.8932 BFGS: 1128 14:32:21 -2030.657202 3.9013 BFGS: 1129 14:32:21 -2030.900424 3.9088 BFGS: 1130 14:32:21 -2031.143790 3.9153 BFGS: 1131 14:32:21 -2031.386101 3.9177 BFGS: 1132 14:32:21 -2031.627666 3.9181 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11.4910 BFGS: 1333 14:32:34 -2178.079149 11.4096 BFGS: 1334 14:32:35 -2178.876848 11.3159 BFGS: 1335 14:32:35 -2179.674356 11.1794 BFGS: 1336 14:32:35 -2180.548600 11.0424 BFGS: 1337 14:32:35 -2181.388559 10.8784 BFGS: 1338 14:32:35 -2182.357277 10.7101 BFGS: 1339 14:32:35 -2183.261418 10.5199 BFGS: 1340 14:32:35 -2184.312673 10.3238 BFGS: 1341 14:32:35 -2185.282434 10.1177 BFGS: 1342 14:32:35 -2186.373011 9.8980 BFGS: 1343 14:32:35 -2187.402264 9.6604 BFGS: 1344 14:32:35 -2188.550276 9.4235 BFGS: 1345 14:32:35 -2189.627075 9.1629 BFGS: 1346 14:32:35 -2190.822790 8.9037 BFGS: 1347 14:32:35 -2191.958474 8.6208 BFGS: 1348 14:32:35 -2193.195834 8.3460 BFGS: 1349 14:32:36 -2194.380938 8.2816 BFGS: 1350 14:32:36 -2195.658831 8.2057 BFGS: 1351 14:32:36 -2196.912303 8.1364 BFGS: 1352 14:32:36 -2198.223590 8.0404 BFGS: 1353 14:32:36 -2199.529554 7.9475 BFGS: 1354 14:32:36 -2200.867846 7.8293 BFGS: 1355 14:32:36 -2202.217327 7.7067 BFGS: 1356 14:32:36 -2203.583137 7.5592 BFGS: 1357 14:32:36 -2204.967231 7.4026 BFGS: 1358 14:32:36 -2206.363987 7.2179 BFGS: 1359 14:32:36 -2207.760038 7.0251 BFGS: 1360 14:32:36 -2209.177229 6.7975 BFGS: 1361 14:32:36 -2210.586057 6.5558 BFGS: 1362 14:32:36 -2211.996362 6.2776 BFGS: 1363 14:32:36 -2213.382415 5.9848 BFGS: 1364 14:32:37 -2214.762383 5.6447 BFGS: 1365 14:32:37 -2216.088817 5.4724 BFGS: 1366 14:32:37 -2217.397017 5.4829 BFGS: 1367 14:32:37 -2218.635814 5.4175 BFGS: 1368 14:32:37 -2219.824622 5.3636 BFGS: 1369 14:32:37 -2220.915413 5.1741 BFGS: 1370 14:32:37 -2221.928122 5.0460 BFGS: 1371 14:32:37 -2222.823904 4.6449 BFGS: 1372 14:32:37 -2223.614561 4.4828 BFGS: 1373 14:32:37 -2224.323854 3.6181 BFGS: 1374 14:32:37 -2224.929993 3.5354 BFGS: 1375 14:32:37 -2225.548915 2.0797 BFGS: 1376 14:32:37 -2225.986505 1.4123 BFGS: 1377 14:32:37 -2226.329194 1.1845 BFGS: 1378 14:32:38 -2226.482567 0.5810 BFGS: 1379 14:32:38 -2226.552776 0.5404 BFGS: 1380 14:32:38 -2226.574067 0.5320 BFGS: 1381 14:32:38 -2226.590191 0.5134 BFGS: 1382 14:32:38 -2226.601494 0.4896 BFGS: 1383 14:32:38 -2226.625956 0.4105 BFGS: 1384 14:32:38 -2226.649332 0.3113 BFGS: 1385 14:32:38 -2226.678695 0.2576 BFGS: 1386 14:32:38 -2226.699446 0.1801 BFGS: 1387 14:32:38 -2226.709953 0.1473 BFGS: 1388 14:32:38 -2226.713804 0.1507 BFGS: 1389 14:32:38 -2226.714820 0.1056 BFGS: 1390 14:32:38 -2226.715174 0.0901 BFGS: 1391 14:32:38 -2226.715302 0.0926 BFGS: 1392 14:32:38 -2226.715388 0.0906 BFGS: 1393 14:32:39 -2226.715460 0.0859 BFGS: 1394 14:32:39 -2226.715538 0.0794 BFGS: 1395 14:32:39 -2226.715672 0.0718 BFGS: 1396 14:32:39 -2226.715925 0.0774 BFGS: 1397 14:32:39 -2226.716376 0.0980 BFGS: 1398 14:32:39 -2226.717097 0.1130 BFGS: 1399 14:32:39 -2226.718118 0.1084 BFGS: 1400 14:32:39 -2226.719312 0.0764 BFGS: 1401 14:32:39 -2226.720312 0.0596 BFGS: 1402 14:32:39 -2226.720795 0.0250 BFGS: 1403 14:32:39 -2226.720902 0.0072 BFGS: 1404 14:32:39 -2226.720912 0.0021 BFGS: 1405 14:32:39 -2226.720913 0.0004 BFGS: 1406 14:32:39 -2226.720913 0.0001 BFGS: 1407 14:32:40 -2226.720913 0.0001 BFGS: 1408 14:32:40 -2226.720913 0.0000 BFGS: 1409 14:32:40 -2226.720913 0.0000 BFGS: 1410 14:32:40 -2226.720913 0.0000 BFGS: 1411 14:32:40 -2226.720913 0.0000 BFGS: 1412 14:32:40 -2226.720913 0.0000 BFGS: 1413 14:32:40 -2226.720913 0.0000 Minimization converged after 1413 steps. Maximum force component: 1.092230935728172e-08 eV/Angstrom Maximum stress component: 2.2597942350234334e-10 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', '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 = [[2.26045659e-31 6.22677225e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.56095174e-31 1.33671645e-01 8.70234682e-01] [4.74019093e-32 8.66328355e-01 8.70234682e-01] [3.66328355e-01 5.00000000e-01 3.70234682e-01] [6.33671645e-01 5.00000000e-01 3.70234682e-01] [5.00000000e-01 6.33671645e-01 6.29765318e-01] [5.00000000e-01 3.66328355e-01 6.29765318e-01] [1.33671645e-01 0.00000000e+00 1.29765318e-01] [8.66328355e-01 0.00000000e+00 1.29765318e-01] [0.00000000e+00 3.57935358e-01 9.54916524e-01] [1.69214064e-31 6.42064642e-01 9.54916524e-01] [1.42064642e-01 5.00000000e-01 4.54916524e-01] [8.57935358e-01 5.00000000e-01 4.54916524e-01] [5.00000000e-01 8.57935358e-01 5.45083476e-01] [5.00000000e-01 1.42064642e-01 5.45083476e-01] [3.57935358e-01 2.91588349e-31 4.50834758e-02] [6.42064642e-01 0.00000000e+00 4.50834758e-02] [0.00000000e+00 3.68429653e-01 6.32164933e-01] [1.95181244e-31 6.31570347e-01 6.32164933e-01] [1.31570347e-01 5.00000000e-01 1.32164933e-01] [8.68429653e-01 5.00000000e-01 1.32164933e-01] [5.00000000e-01 8.68429653e-01 8.67835067e-01] [5.00000000e-01 1.31570347e-01 8.67835067e-01] [3.68429653e-01 0.00000000e+00 3.67835067e-01] [6.31570347e-01 6.85621271e-31 3.67835067e-01] [0.00000000e+00 2.76668385e-01 4.97709357e-01] [6.98823772e-31 7.23331615e-01 4.97709357e-01] [2.23331615e-01 5.00000000e-01 9.97709357e-01] [7.76668385e-01 5.00000000e-01 9.97709357e-01] [5.00000000e-01 7.76668385e-01 2.29064320e-03] [5.00000000e-01 2.23331615e-01 2.29064320e-03] [2.76668385e-01 0.00000000e+00 5.02290643e-01] [7.23331615e-01 2.90193189e-31 5.02290643e-01] [0.00000000e+00 1.65902757e-01 7.30406718e-01] [4.27379005e-32 8.34097243e-01 7.30406718e-01] [3.34097243e-01 5.00000000e-01 2.30406718e-01] [6.65902757e-01 5.00000000e-01 2.30406718e-01] [5.00000000e-01 6.65902757e-01 7.69593282e-01] [5.00000000e-01 3.34097243e-01 7.69593282e-01] [1.65902757e-01 0.00000000e+00 2.69593282e-01] [8.34097243e-01 0.00000000e+00 2.69593282e-01] [2.61274894e-01 3.60811377e-01 5.60437712e-01] [7.38725106e-01 6.39188623e-01 5.60437712e-01] [1.39188623e-01 7.61274894e-01 6.04377119e-02] [8.60811377e-01 2.38725106e-01 6.04377119e-02] [2.38725106e-01 8.60811377e-01 9.39562288e-01] [7.61274894e-01 1.39188623e-01 9.39562288e-01] [3.60811377e-01 2.61274894e-01 4.39562288e-01] [6.39188623e-01 7.38725106e-01 4.39562288e-01] [2.38725106e-01 1.39188623e-01 9.39562288e-01] [7.61274894e-01 8.60811377e-01 9.39562288e-01] [3.60811377e-01 7.38725106e-01 4.39562288e-01] [6.39188623e-01 2.61274894e-01 4.39562288e-01] [2.61274894e-01 6.39188623e-01 5.60437712e-01] [7.38725106e-01 3.60811377e-01 5.60437712e-01] [1.39188623e-01 2.38725106e-01 6.04377119e-02] [8.60811377e-01 7.61274894e-01 6.04377119e-02] [2.43459105e-01 3.63824469e-01 7.02739882e-01] [7.56540895e-01 6.36175531e-01 7.02739882e-01] [1.36175531e-01 7.43459105e-01 2.02739882e-01] [8.63824469e-01 2.56540895e-01 2.02739882e-01] [2.56540895e-01 8.63824469e-01 7.97260118e-01] [7.43459105e-01 1.36175531e-01 7.97260118e-01] [3.63824469e-01 2.43459105e-01 2.97260118e-01] [6.36175531e-01 7.56540895e-01 2.97260118e-01] [2.56540895e-01 1.36175531e-01 7.97260118e-01] [7.43459105e-01 8.63824469e-01 7.97260118e-01] [3.63824469e-01 7.56540895e-01 2.97260118e-01] [6.36175531e-01 2.43459105e-01 2.97260118e-01] [2.43459105e-01 6.36175531e-01 7.02739882e-01] [7.56540895e-01 3.63824469e-01 7.02739882e-01] [1.36175531e-01 2.56540895e-01 2.02739882e-01] [8.63824469e-01 7.43459105e-01 2.02739882e-01] [1.34456289e-01 1.34814909e-01 6.02710895e-01] [8.65543711e-01 8.65185091e-01 6.02710895e-01] [3.65185091e-01 6.34456289e-01 1.02710895e-01] [6.34814909e-01 3.65543711e-01 1.02710895e-01] [3.65543711e-01 6.34814909e-01 8.97289105e-01] [6.34456289e-01 3.65185091e-01 8.97289105e-01] [1.34814909e-01 1.34456289e-01 3.97289105e-01] [8.65185091e-01 8.65543711e-01 3.97289105e-01] [3.65543711e-01 3.65185091e-01 8.97289105e-01] [6.34456289e-01 6.34814909e-01 8.97289105e-01] [1.34814909e-01 8.65543711e-01 3.97289105e-01] [8.65185091e-01 1.34456289e-01 3.97289105e-01] [1.34456289e-01 8.65185091e-01 6.02710895e-01] [8.65543711e-01 1.34814909e-01 6.02710895e-01] [3.65185091e-01 3.65543711e-01 1.02710895e-01] [6.34814909e-01 6.34456289e-01 1.02710895e-01] [1.32452777e-01 3.66370845e-01 8.30092250e-01] [8.67547223e-01 6.33629155e-01 8.30092250e-01] [1.33629155e-01 6.32452777e-01 3.30092250e-01] [8.66370845e-01 3.67547223e-01 3.30092250e-01] [3.67547223e-01 8.66370845e-01 6.69907750e-01] [6.32452777e-01 1.33629155e-01 6.69907750e-01] [3.66370845e-01 1.32452777e-01 1.69907750e-01] [6.33629155e-01 8.67547223e-01 1.69907750e-01] [3.67547223e-01 1.33629155e-01 6.69907750e-01] [6.32452777e-01 8.66370845e-01 6.69907750e-01] [3.66370845e-01 8.67547223e-01 1.69907750e-01] [6.33629155e-01 1.32452777e-01 1.69907750e-01] [1.32452777e-01 6.33629155e-01 8.30092250e-01] [8.67547223e-01 3.66370845e-01 8.30092250e-01] [1.33629155e-01 3.67547223e-01 3.30092250e-01] [8.66370845e-01 6.32452777e-01 3.30092250e-01]] cellpar = Cell([[7.730447452894904, 8.058545215124286e-36, 8.852277726164434e-36], [-6.277738163548151e-36, 7.730447452894936, 1.0975092092372518e-16], [4.75842063361597e-35, 2.798491593430138e-16, 14.924573690275794]]) forces = [[-2.43929911e-29 -2.54282851e-65 -2.79328633e-65] [ 6.09824778e-30 1.10381031e-46 5.88670636e-30] [-6.45731240e-45 9.75702134e-09 4.59856083e-10] [ 4.87859822e-29 -9.75702134e-09 4.59856083e-10] [-9.75702134e-09 8.62271451e-27 4.59856083e-10] [ 9.75702134e-09 8.57392853e-27 4.59856083e-10] [ 1.21964956e-29 9.75702134e-09 -4.59856083e-10] [-2.43929911e-29 -9.75702134e-09 -4.59856083e-10] [ 9.75702134e-09 -8.62271451e-27 -4.59856083e-10] [-9.75702134e-09 -8.62271451e-27 -4.59856083e-10] [ 1.21964956e-29 6.41632762e-10 -7.65665366e-10] [-2.43929911e-29 -6.41632762e-10 -7.65665366e-10] [-6.41632762e-10 -1.43691097e-26 -7.65665366e-10] [ 6.41632762e-10 -1.43569132e-26 -7.65665366e-10] [-1.21964956e-29 6.41632762e-10 7.65665366e-10] [ 1.21964956e-29 -6.41632762e-10 7.65665366e-10] [ 6.41632762e-10 1.43569132e-26 7.65665366e-10] [-6.41632762e-10 1.43813062e-26 7.65665366e-10] [-6.09824778e-30 -1.47003946e-09 -3.51238709e-09] [-1.23923770e-44 1.47003946e-09 -3.51238709e-09] [ 1.47003946e-09 -6.58512647e-26 -3.51238709e-09] [-1.47003946e-09 -6.58604121e-26 -3.51238709e-09] [ 1.23923770e-44 -1.47003946e-09 3.51238709e-09] [ 1.21964956e-29 1.47003946e-09 3.51238709e-09] [-1.47003946e-09 6.58543138e-26 3.51238709e-09] [ 1.47003946e-09 6.58726086e-26 3.51238709e-09] [ 1.21964956e-29 -1.00044515e-09 5.34573309e-09] [ 3.65894867e-29 1.00044515e-09 5.34573309e-09] [ 1.00044515e-09 1.00237296e-25 5.34573309e-09] [-1.00044515e-09 1.00225099e-25 5.34573309e-09] [ 4.87859822e-29 -1.00044515e-09 -5.34573309e-09] [-1.78563092e-44 1.00044515e-09 -5.34573309e-09] [-1.00044515e-09 -1.00225099e-25 -5.34573309e-09] [ 1.00044515e-09 -1.00261689e-25 -5.34573309e-09] [-1.21964956e-29 -5.78295010e-10 -2.16917695e-09] [-1.21964956e-29 5.78295010e-10 -2.16917695e-09] [ 5.78295010e-10 -4.06770649e-26 -2.16917695e-09] [-5.78295010e-10 -4.06770649e-26 -2.16917695e-09] [-1.06719336e-29 -5.78295010e-10 2.16917695e-09] [ 4.57368583e-30 5.78295010e-10 2.16917695e-09] [-5.78295010e-10 4.06740158e-26 2.16917695e-09] [ 5.78295010e-10 4.06862123e-26 2.16917695e-09] [ 1.57507245e-09 -1.97336894e-09 6.60366102e-10] [-1.57507245e-09 1.97336894e-09 6.60366102e-10] [ 1.97336894e-09 1.57507245e-09 6.60366102e-10] [-1.97336894e-09 -1.57507245e-09 6.60366102e-10] [-1.57507245e-09 -1.97336894e-09 -6.60366102e-10] [ 1.57507245e-09 1.97336894e-09 -6.60366102e-10] [-1.97336894e-09 1.57507245e-09 -6.60366102e-10] [ 1.97336894e-09 -1.57507245e-09 -6.60366102e-10] [-1.57507245e-09 1.97336894e-09 -6.60366102e-10] [ 1.57507245e-09 -1.97336894e-09 -6.60366102e-10] [-1.97336894e-09 -1.57507245e-09 -6.60366102e-10] [ 1.97336894e-09 1.57507245e-09 -6.60366102e-10] [ 1.57507245e-09 1.97336894e-09 6.60366102e-10] [-1.57507245e-09 -1.97336894e-09 6.60366102e-10] [ 1.97336894e-09 -1.57507245e-09 6.60366102e-10] [-1.97336894e-09 1.57507245e-09 6.60366102e-10] [-1.46455766e-09 -2.44469723e-11 7.31384651e-09] [ 1.46455766e-09 2.44469723e-11 7.31384651e-09] [ 2.44469723e-11 -1.46455766e-09 7.31384651e-09] [-2.44469723e-11 1.46455766e-09 7.31384651e-09] [ 1.46455766e-09 -2.44469723e-11 -7.31384651e-09] [-1.46455766e-09 2.44469723e-11 -7.31384651e-09] [-2.44469723e-11 -1.46455766e-09 -7.31384651e-09] [ 2.44469723e-11 1.46455766e-09 -7.31384651e-09] [ 1.46455766e-09 2.44469723e-11 -7.31384651e-09] [-1.46455766e-09 -2.44469723e-11 -7.31384651e-09] [-2.44469723e-11 1.46455766e-09 -7.31384651e-09] [ 2.44469723e-11 -1.46455766e-09 -7.31384651e-09] [-1.46455766e-09 2.44469723e-11 7.31384651e-09] [ 1.46455766e-09 -2.44469723e-11 7.31384651e-09] [ 2.44469723e-11 1.46455766e-09 7.31384651e-09] [-2.44469723e-11 -1.46455766e-09 7.31384651e-09] [ 2.55198553e-09 4.15659441e-09 2.84668587e-09] [-2.55198553e-09 -4.15659441e-09 2.84668587e-09] [-4.15659441e-09 2.55198553e-09 2.84668587e-09] [ 4.15659441e-09 -2.55198553e-09 2.84668587e-09] [-2.55198553e-09 4.15659441e-09 -2.84668587e-09] [ 2.55198553e-09 -4.15659441e-09 -2.84668587e-09] [ 4.15659441e-09 2.55198553e-09 -2.84668587e-09] [-4.15659441e-09 -2.55198553e-09 -2.84668587e-09] [-2.55198553e-09 -4.15659441e-09 -2.84668587e-09] [ 2.55198553e-09 4.15659441e-09 -2.84668587e-09] [ 4.15659441e-09 -2.55198553e-09 -2.84668587e-09] [-4.15659441e-09 2.55198553e-09 -2.84668587e-09] [ 2.55198553e-09 -4.15659441e-09 2.84668587e-09] [-2.55198553e-09 4.15659441e-09 2.84668587e-09] [-4.15659441e-09 -2.55198553e-09 2.84668587e-09] [ 4.15659441e-09 2.55198553e-09 2.84668587e-09] [ 1.09223094e-08 -3.23554506e-09 -4.59242269e-09] [-1.09223094e-08 3.23554506e-09 -4.59242269e-09] [ 3.23554506e-09 1.09223094e-08 -4.59242269e-09] [-3.23554506e-09 -1.09223094e-08 -4.59242269e-09] [-1.09223094e-08 -3.23554506e-09 4.59242269e-09] [ 1.09223094e-08 3.23554506e-09 4.59242269e-09] [-3.23554506e-09 1.09223094e-08 4.59242269e-09] [ 3.23554506e-09 -1.09223094e-08 4.59242269e-09] [-1.09223094e-08 3.23554506e-09 4.59242269e-09] [ 1.09223094e-08 -3.23554506e-09 4.59242269e-09] [-3.23554506e-09 -1.09223094e-08 4.59242269e-09] [ 3.23554506e-09 1.09223094e-08 4.59242269e-09] [ 1.09223094e-08 3.23554506e-09 -4.59242269e-09] [-1.09223094e-08 -3.23554506e-09 -4.59242269e-09] [ 3.23554506e-09 -1.09223094e-08 -4.59242269e-09] [-3.23554506e-09 1.09223094e-08 -4.59242269e-09]] stress = [-2.25979424e-10 -2.25979424e-10 -8.87793722e-11 -9.88839000e-27 2.18798250e-31 5.19535493e-47] energy per atom = -21.00680106457894 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0