element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 11:21:46 1492.375669 19.237938 BFGS: 1 11:21:46 1489.028198 19.188052 BFGS: 2 11:21:46 1485.748021 19.138701 BFGS: 3 11:21:46 1482.522496 19.093801 BFGS: 4 11:21:46 1479.341931 19.049611 BFGS: 5 11:21:46 1476.199360 19.006001 BFGS: 6 11:21:46 1473.089649 18.962651 BFGS: 7 11:21:46 1470.010047 18.919633 BFGS: 8 11:21:47 1466.957459 18.876786 BFGS: 9 11:21:47 1463.929259 18.834193 BFGS: 10 11:21:47 1460.923268 18.791951 BFGS: 11 11:21:47 1457.937673 18.749852 BFGS: 12 11:21:47 1454.970977 18.707887 BFGS: 13 11:21:47 1452.021905 18.666057 BFGS: 14 11:21:47 1449.089332 18.624363 BFGS: 15 11:21:48 1446.172254 18.582783 BFGS: 16 11:21:48 1443.269841 18.541320 BFGS: 17 11:21:49 1440.381223 18.500005 BFGS: 18 11:21:50 1437.505685 18.459246 BFGS: 19 11:21:51 1434.642512 18.418578 BFGS: 20 11:21:52 1431.791264 18.378043 BFGS: 21 11:21:53 1428.951332 18.337598 BFGS: 22 11:21:54 1426.122209 18.297237 BFGS: 23 11:21:55 1423.303542 18.256978 BFGS: 24 11:21:56 1420.494880 18.216812 BFGS: 25 11:21:56 1417.695886 18.176731 BFGS: 26 11:21:56 1414.906305 18.136732 BFGS: 27 11:21:57 1412.125906 18.096815 BFGS: 28 11:21:57 1409.354476 18.056979 BFGS: 29 11:21:58 1406.591812 18.017254 BFGS: 30 11:21:58 1403.837654 17.977603 BFGS: 31 11:21:59 1401.091829 17.938024 BFGS: 32 11:21:59 1398.354181 17.898517 BFGS: 33 11:22:00 1395.624568 17.859082 BFGS: 34 11:22:01 1392.902839 17.819720 BFGS: 35 11:22:01 1390.188828 17.780422 BFGS: 36 11:22:02 1387.482408 17.741207 BFGS: 37 11:22:02 1384.783354 17.702071 BFGS: 38 11:22:03 1382.091546 17.663023 BFGS: 39 11:22:03 1379.406921 17.624037 BFGS: 40 11:22:03 1376.729391 17.585226 BFGS: 41 11:22:03 1374.058849 17.546727 BFGS: 42 11:22:03 1371.395182 17.508284 BFGS: 43 11:22:03 1368.738318 17.469896 BFGS: 44 11:22:04 1366.088192 17.431564 BFGS: 45 11:22:04 1363.444741 17.393290 BFGS: 46 11:22:05 1360.807906 17.355073 BFGS: 47 11:22:05 1358.177629 17.316974 BFGS: 48 11:22:05 1355.553789 17.278962 BFGS: 49 11:22:06 1352.936309 17.241005 BFGS: 50 11:22:06 1350.325141 17.203103 BFGS: 51 11:22:07 1347.720239 17.165258 BFGS: 52 11:22:08 1345.121561 17.127469 BFGS: 53 11:22:08 1342.529065 17.089736 BFGS: 54 11:22:09 1339.942710 17.052061 BFGS: 55 11:22:09 1337.362459 17.014443 BFGS: 56 11:22:09 1334.788275 16.976881 BFGS: 57 11:22:10 1332.220121 16.939399 BFGS: 58 11:22:10 1329.657950 16.902260 BFGS: 59 11:22:11 1327.101690 16.865315 BFGS: 60 11:22:11 1324.551257 16.828430 BFGS: 61 11:22:12 1322.006613 16.791605 BFGS: 62 11:22:12 1319.467721 16.754839 BFGS: 63 11:22:13 1316.934545 16.718132 BFGS: 64 11:22:13 1314.407051 16.681483 BFGS: 65 11:22:14 1311.885205 16.644891 BFGS: 66 11:22:14 1309.368965 16.608519 BFGS: 67 11:22:15 1306.858204 16.572264 BFGS: 68 11:22:15 1304.352868 16.536071 BFGS: 69 11:22:15 1301.852929 16.499939 BFGS: 70 11:22:16 1299.358361 16.463867 BFGS: 71 11:22:17 1296.869130 16.427946 BFGS: 72 11:22:17 1294.385270 16.392110 BFGS: 73 11:22:18 1291.906772 16.356334 BFGS: 74 11:22:18 1289.433608 16.320616 BFGS: 75 11:22:19 1286.965750 16.284955 BFGS: 76 11:22:19 1284.503169 16.249351 BFGS: 77 11:22:20 1282.045837 16.213803 BFGS: 78 11:22:20 1279.593728 16.178311 BFGS: 79 11:22:21 1277.146814 16.142872 BFGS: 80 11:22:21 1274.705067 16.107488 BFGS: 81 11:22:22 1272.268461 16.072157 BFGS: 82 11:22:22 1269.836968 16.036878 BFGS: 83 11:22:22 1267.410562 16.001651 BFGS: 84 11:22:23 1264.989497 15.966479 BFGS: 85 11:22:23 1262.573778 15.931363 BFGS: 86 11:22:24 1260.163375 15.896302 BFGS: 87 11:22:24 1257.758257 15.861294 BFGS: 88 11:22:24 1255.358393 15.826340 BFGS: 89 11:22:25 1252.963753 15.791439 BFGS: 90 11:22:26 1250.574305 15.756590 BFGS: 91 11:22:26 1248.190020 15.721793 BFGS: 92 11:22:27 1245.810864 15.687047 BFGS: 93 11:22:27 1243.436807 15.652352 BFGS: 94 11:22:27 1241.067816 15.617708 BFGS: 95 11:22:28 1238.703834 15.583119 BFGS: 96 11:22:28 1236.344765 15.548694 BFGS: 97 11:22:28 1233.990512 15.514382 BFGS: 98 11:22:29 1231.641021 15.480117 BFGS: 99 11:22:30 1229.296255 15.445898 BFGS: 100 11:22:30 1226.956178 15.411724 BFGS: 101 11:22:31 1224.620756 15.377596 BFGS: 102 11:22:32 1222.289949 15.343523 BFGS: 103 11:22:33 1219.963689 15.309498 BFGS: 104 11:22:34 1217.641921 15.275514 BFGS: 105 11:22:36 1215.324613 15.241570 BFGS: 106 11:22:37 1213.011719 15.207736 BFGS: 107 11:22:38 1210.703204 15.173945 BFGS: 108 11:22:39 1208.399030 15.140191 BFGS: 109 11:22:41 1206.099156 15.106473 BFGS: 110 11:22:42 1203.803535 15.072990 BFGS: 111 11:22:42 1201.512224 15.039604 BFGS: 112 11:22:43 1199.225209 15.006256 BFGS: 113 11:22:43 1196.942448 14.972954 BFGS: 114 11:22:44 1194.663883 14.939751 BFGS: 115 11:22:45 1192.389430 14.906583 BFGS: 116 11:22:46 1190.119048 14.873449 BFGS: 117 11:22:47 1187.852699 14.840350 BFGS: 118 11:22:47 1185.590342 14.807283 BFGS: 119 11:22:47 1183.331939 14.774250 BFGS: 120 11:22:48 1181.077450 14.741248 BFGS: 121 11:22:49 1178.826837 14.708277 BFGS: 122 11:22:49 1176.580057 14.675467 BFGS: 123 11:22:50 1174.337048 14.643362 BFGS: 124 11:22:50 1172.097936 14.611389 BFGS: 125 11:22:50 1169.862719 14.579454 BFGS: 126 11:22:51 1167.631356 14.547567 BFGS: 127 11:22:51 1165.403699 14.515767 BFGS: 128 11:22:52 1163.179477 14.483977 BFGS: 129 11:22:52 1160.958625 14.452199 BFGS: 130 11:22:53 1158.741078 14.420433 BFGS: 131 11:22:54 1156.526775 14.388678 BFGS: 132 11:22:54 1154.315656 14.356978 BFGS: 133 11:22:55 1152.107623 14.325573 BFGS: 134 11:22:56 1149.902633 14.294334 BFGS: 135 11:22:56 1147.700651 14.263155 BFGS: 136 11:22:57 1145.501627 14.231989 BFGS: 137 11:22:57 1143.305493 14.201020 BFGS: 138 11:22:58 1141.112231 14.170167 BFGS: 139 11:22:58 1138.921813 14.139354 BFGS: 140 11:22:59 1136.734107 14.108746 BFGS: 141 11:23:00 1134.548826 14.078325 BFGS: 142 11:23:01 1132.365830 14.047919 BFGS: 143 11:23:02 1130.185076 14.017529 BFGS: 144 11:23:02 1128.006517 13.987153 BFGS: 145 11:23:03 1125.830114 13.956790 BFGS: 146 11:23:04 1123.655819 13.926456 BFGS: 147 11:23:05 1121.483526 13.896134 BFGS: 148 11:23:06 1119.313181 13.865817 BFGS: 149 11:23:06 1117.144743 13.835504 BFGS: 150 11:23:07 1114.978175 13.805195 BFGS: 151 11:23:08 1112.813441 13.774889 BFGS: 152 11:23:09 1110.650510 13.744585 BFGS: 153 11:23:09 1108.489352 13.714281 BFGS: 154 11:23:10 1106.329940 13.683976 BFGS: 155 11:23:10 1104.172252 13.653671 BFGS: 156 11:23:11 1102.016267 13.623362 BFGS: 157 11:23:11 1099.861967 13.593058 BFGS: 158 11:23:11 1097.709334 13.562857 BFGS: 159 11:23:12 1095.558403 13.532651 BFGS: 160 11:23:13 1093.409162 13.502439 BFGS: 161 11:23:14 1091.261605 13.472219 BFGS: 162 11:23:15 1089.115727 13.441991 BFGS: 163 11:23:16 1086.971489 13.412015 BFGS: 164 11:23:17 1084.828799 13.382112 BFGS: 165 11:23:18 1082.687648 13.352195 BFGS: 166 11:23:18 1080.548041 13.322261 BFGS: 167 11:23:20 1078.409987 13.292310 BFGS: 168 11:23:21 1076.273500 13.262340 BFGS: 169 11:23:21 1074.138598 13.232350 BFGS: 170 11:23:21 1072.005293 13.202570 BFGS: 171 11:23:22 1069.873641 13.172978 BFGS: 172 11:23:23 1067.743719 13.143369 BFGS: 173 11:23:23 1065.615555 13.113742 BFGS: 174 11:23:24 1063.489178 13.084095 BFGS: 175 11:23:25 1061.364623 13.054425 BFGS: 176 11:23:26 1059.241928 13.024731 BFGS: 177 11:23:26 1057.121134 12.995010 BFGS: 178 11:23:27 1055.002287 12.965262 BFGS: 179 11:23:27 1052.885432 12.935553 BFGS: 180 11:23:28 1050.770525 12.906248 BFGS: 181 11:23:29 1048.657421 12.876923 BFGS: 182 11:23:29 1046.546080 12.848163 BFGS: 183 11:23:30 1044.436615 12.819506 BFGS: 184 11:23:30 1042.329120 12.790815 BFGS: 185 11:23:31 1040.223639 12.762164 BFGS: 186 11:23:31 1038.120118 12.733545 BFGS: 187 11:23:32 1036.018585 12.704903 BFGS: 188 11:23:33 1033.919055 12.676602 BFGS: 189 11:23:34 1031.821549 12.648320 BFGS: 190 11:23:35 1029.726150 12.619999 BFGS: 191 11:23:37 1027.632922 12.591738 BFGS: 192 11:23:37 1025.541934 12.563448 BFGS: 193 11:23:38 1023.453259 12.535112 BFGS: 194 11:23:38 1021.366973 12.506729 BFGS: 195 11:23:38 1019.283152 12.478297 BFGS: 196 11:23:39 1017.201873 12.449813 BFGS: 197 11:23:39 1015.123216 12.421276 BFGS: 198 11:23:39 1013.047272 12.393342 BFGS: 199 11:23:39 1010.974258 12.366330 BFGS: 200 11:23:39 1008.904330 12.339289 BFGS: 201 11:23:40 1006.837449 12.312193 BFGS: 202 11:23:40 1004.773669 12.285037 BFGS: 203 11:23:40 1002.713056 12.257818 BFGS: 204 11:23:40 1000.655680 12.230535 BFGS: 205 11:23:41 998.601607 12.203184 BFGS: 206 11:23:41 996.550905 12.175765 BFGS: 207 11:23:41 994.503642 12.148275 BFGS: 208 11:23:42 992.459883 12.120713 BFGS: 209 11:23:42 990.419675 12.093134 BFGS: 210 11:23:42 988.382910 12.065487 BFGS: 211 11:23:43 986.349620 12.037981 BFGS: 212 11:23:43 984.319776 12.010817 BFGS: 213 11:23:44 982.293485 11.983719 BFGS: 214 11:23:45 980.270916 11.956634 BFGS: 215 11:23:46 978.252146 11.929800 BFGS: 216 11:23:47 976.237175 11.903280 BFGS: 217 11:23:48 974.226103 11.876695 BFGS: 218 11:23:49 972.218987 11.850042 BFGS: 219 11:23:50 970.215877 11.823318 BFGS: 220 11:23:51 968.216816 11.796586 BFGS: 221 11:23:51 966.221840 11.769789 BFGS: 222 11:23:52 964.230986 11.743026 BFGS: 223 11:23:53 962.244056 11.717414 BFGS: 224 11:23:54 960.261210 11.691762 BFGS: 225 11:23:55 958.282438 11.666062 BFGS: 226 11:23:56 956.307747 11.640444 BFGS: 227 11:23:57 954.337140 11.614809 BFGS: 228 11:23:58 952.370648 11.589094 BFGS: 229 11:23:59 950.408292 11.563296 BFGS: 230 11:24:00 948.450097 11.537416 BFGS: 231 11:24:01 946.496082 11.511452 BFGS: 232 11:24:01 944.546265 11.485405 BFGS: 233 11:24:02 942.600663 11.459275 BFGS: 234 11:24:03 940.659281 11.433062 BFGS: 235 11:24:03 938.722128 11.406765 BFGS: 236 11:24:04 936.789214 11.380385 BFGS: 237 11:24:04 934.860550 11.353922 BFGS: 238 11:24:05 932.936128 11.327825 BFGS: 239 11:24:05 931.015867 11.302522 BFGS: 240 11:24:06 929.099941 11.277120 BFGS: 241 11:24:06 927.188340 11.251621 BFGS: 242 11:24:07 925.281056 11.226026 BFGS: 243 11:24:07 923.378084 11.200337 BFGS: 244 11:24:08 921.479421 11.174555 BFGS: 245 11:24:08 919.585061 11.148682 BFGS: 246 11:24:09 917.695006 11.122720 BFGS: 247 11:24:09 915.809254 11.096670 BFGS: 248 11:24:09 913.927808 11.071555 BFGS: 249 11:24:09 912.050672 11.046527 BFGS: 250 11:24:10 910.177852 11.021486 BFGS: 251 11:24:10 908.309328 10.996768 BFGS: 252 11:24:11 906.444980 10.972345 BFGS: 253 11:24:12 904.584611 10.948281 BFGS: 254 11:24:13 902.728110 10.924383 BFGS: 255 11:24:13 900.875585 10.900803 BFGS: 256 11:24:14 899.027190 10.877301 BFGS: 257 11:24:14 897.183000 10.853765 BFGS: 258 11:24:15 895.343066 10.830202 BFGS: 259 11:24:15 893.507366 10.806672 BFGS: 260 11:24:16 891.675782 10.783107 BFGS: 261 11:24:17 889.848376 10.759507 BFGS: 262 11:24:18 888.025103 10.735943 BFGS: 263 11:24:19 886.206253 10.712512 BFGS: 264 11:24:20 884.391971 10.689071 BFGS: 265 11:24:20 882.582326 10.665692 BFGS: 266 11:24:21 880.777366 10.642297 BFGS: 267 11:24:22 878.977160 10.618884 BFGS: 268 11:24:24 877.181778 10.595453 BFGS: 269 11:24:25 875.391286 10.572002 BFGS: 270 11:24:26 873.605745 10.548799 BFGS: 271 11:24:27 871.825054 10.526048 BFGS: 272 11:24:28 870.049131 10.503283 BFGS: 273 11:24:29 868.278015 10.480508 BFGS: 274 11:24:30 866.511813 10.457726 BFGS: 275 11:24:31 864.751000 10.434927 BFGS: 276 11:24:33 862.995686 10.412108 BFGS: 277 11:24:34 861.245917 10.389273 BFGS: 278 11:24:34 859.501737 10.366421 BFGS: 279 11:24:34 857.763185 10.343555 BFGS: 280 11:24:35 856.030298 10.320676 BFGS: 281 11:24:35 854.303108 10.297820 BFGS: 282 11:24:36 852.581597 10.275234 BFGS: 283 11:24:36 850.865769 10.252638 BFGS: 284 11:24:37 849.155615 10.230031 BFGS: 285 11:24:37 847.451071 10.207413 BFGS: 286 11:24:37 845.752155 10.184813 BFGS: 287 11:24:37 844.058869 10.162339 BFGS: 288 11:24:38 842.371202 10.139903 BFGS: 289 11:24:38 840.689061 10.117649 BFGS: 290 11:24:38 839.012392 10.095454 BFGS: 291 11:24:38 837.341148 10.073290 BFGS: 292 11:24:39 835.675187 10.051470 BFGS: 293 11:24:39 834.014168 10.030708 BFGS: 294 11:24:39 832.358027 10.009992 BFGS: 295 11:24:40 830.706558 9.990287 BFGS: 296 11:24:40 829.059494 9.970862 BFGS: 297 11:24:41 827.416674 9.951434 BFGS: 298 11:24:42 825.778016 9.931975 BFGS: 299 11:24:42 824.143438 9.912856 BFGS: 300 11:24:43 822.512684 9.893902 BFGS: 301 11:24:43 820.885454 9.875107 BFGS: 302 11:24:44 819.261767 9.856278 BFGS: 303 11:24:44 817.641574 9.837428 BFGS: 304 11:24:45 816.024710 9.818782 BFGS: 305 11:24:46 814.411234 9.800242 BFGS: 306 11:24:46 812.801169 9.781662 BFGS: 307 11:24:46 811.194468 9.763042 BFGS: 308 11:24:47 809.591043 9.744397 BFGS: 309 11:24:47 807.990769 9.725710 BFGS: 310 11:24:48 806.393588 9.706980 BFGS: 311 11:24:48 804.799440 9.688208 BFGS: 312 11:24:48 803.208250 9.669421 BFGS: 313 11:24:49 801.619918 9.650590 BFGS: 314 11:24:49 800.034383 9.631713 BFGS: 315 11:24:50 798.451551 9.612820 BFGS: 316 11:24:50 796.871286 9.593975 BFGS: 317 11:24:51 795.293476 9.575289 BFGS: 318 11:24:51 793.718106 9.556557 BFGS: 319 11:24:51 792.144980 9.538187 BFGS: 320 11:24:51 790.573773 9.519848 BFGS: 321 11:24:51 789.004392 9.501472 BFGS: 322 11:24:51 787.436750 9.483174 BFGS: 323 11:24:51 785.870804 9.464857 BFGS: 324 11:24:51 784.306496 9.446499 BFGS: 325 11:24:51 782.743744 9.428102 BFGS: 326 11:24:52 781.182358 9.409663 BFGS: 327 11:24:52 779.622220 9.391326 BFGS: 328 11:24:53 778.063249 9.374365 BFGS: 329 11:24:53 776.505375 9.357412 BFGS: 330 11:24:53 774.948557 9.340467 BFGS: 331 11:24:54 773.392757 9.323525 BFGS: 332 11:24:55 771.837946 9.306586 BFGS: 333 11:24:55 770.284098 9.289646 BFGS: 334 11:24:55 768.731192 9.272705 BFGS: 335 11:24:56 767.179212 9.255760 BFGS: 336 11:24:56 765.628148 9.238808 BFGS: 337 11:24:57 764.077992 9.221879 BFGS: 338 11:24:57 762.528726 9.205048 BFGS: 339 11:24:57 760.980627 9.188261 BFGS: 340 11:24:58 759.433300 9.171474 BFGS: 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8.760353 BFGS: 367 11:25:07 718.048281 8.745998 BFGS: 368 11:25:09 716.541004 8.731638 BFGS: 369 11:25:09 715.036761 8.717272 BFGS: 370 11:25:10 713.535673 8.702901 BFGS: 371 11:25:10 712.037857 8.688525 BFGS: 372 11:25:10 710.543437 8.674177 BFGS: 373 11:25:11 709.052511 8.659829 BFGS: 374 11:25:11 707.565196 8.645478 BFGS: 375 11:25:12 706.081568 8.631124 BFGS: 376 11:25:12 704.601666 8.617134 BFGS: 377 11:25:12 703.125581 8.603366 BFGS: 378 11:25:13 701.653446 8.589586 BFGS: 379 11:25:13 700.185382 8.575825 BFGS: 380 11:25:14 698.721519 8.562055 BFGS: 381 11:25:14 697.261973 8.548273 BFGS: 382 11:25:14 695.806861 8.534478 BFGS: 383 11:25:15 694.356296 8.520672 BFGS: 384 11:25:15 692.910391 8.506856 BFGS: 385 11:25:15 691.469256 8.493030 BFGS: 386 11:25:16 690.032998 8.479194 BFGS: 387 11:25:16 688.601724 8.465350 BFGS: 388 11:25:17 687.175535 8.451510 BFGS: 389 11:25:17 685.754226 8.438050 BFGS: 390 11:25:18 684.337343 8.424774 BFGS: 391 11:25:19 682.925016 8.411523 BFGS: 392 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4.090774 BFGS: 775 11:27:29 346.191562 4.083355 BFGS: 776 11:27:29 345.599227 4.075964 BFGS: 777 11:27:29 345.007793 4.068602 BFGS: 778 11:27:29 344.417217 4.061359 BFGS: 779 11:27:30 343.827494 4.054213 BFGS: 780 11:27:31 343.238618 4.047112 BFGS: 781 11:27:31 342.650574 4.040027 BFGS: 782 11:27:31 342.063363 4.032950 BFGS: 783 11:27:32 341.476988 4.025882 BFGS: 784 11:27:32 340.891451 4.018823 BFGS: 785 11:27:33 340.306756 4.011773 BFGS: 786 11:27:33 339.722905 4.004730 BFGS: 787 11:27:34 339.139900 3.997696 BFGS: 788 11:27:34 338.557743 3.990769 BFGS: 789 11:27:35 337.976420 3.984028 BFGS: 790 11:27:35 337.395919 3.977300 BFGS: 791 11:27:36 336.816239 3.970584 BFGS: 792 11:27:37 336.237389 3.963876 BFGS: 793 11:27:37 335.659372 3.957176 BFGS: 794 11:27:38 335.082190 3.950484 BFGS: 795 11:27:38 334.505844 3.943800 BFGS: 796 11:27:38 333.930339 3.937124 BFGS: 797 11:27:39 333.355674 3.930455 BFGS: 798 11:27:39 332.781854 3.923794 BFGS: 799 11:27:40 332.208879 3.917140 BFGS: 800 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3.461259 BFGS: 877 11:27:58 289.965441 3.455839 BFGS: 878 11:27:58 289.456401 3.450424 BFGS: 879 11:27:58 288.948219 3.445015 BFGS: 880 11:27:58 288.440896 3.439612 BFGS: 881 11:27:58 287.934434 3.434214 BFGS: 882 11:27:58 287.428833 3.428822 BFGS: 883 11:27:58 286.924095 3.423435 BFGS: 884 11:27:58 286.420221 3.418053 BFGS: 885 11:27:59 285.917213 3.412677 BFGS: 886 11:27:59 285.415072 3.407307 BFGS: 887 11:27:59 284.913798 3.401941 BFGS: 888 11:27:59 284.413394 3.396582 BFGS: 889 11:28:00 283.913870 3.391276 BFGS: 890 11:28:00 283.415233 3.386074 BFGS: 891 11:28:01 282.917502 3.380876 BFGS: 892 11:28:01 282.420679 3.375681 BFGS: 893 11:28:01 281.924762 3.370491 BFGS: 894 11:28:02 281.429752 3.365304 BFGS: 895 11:28:02 280.935649 3.360121 BFGS: 896 11:28:02 280.442449 3.354992 BFGS: 897 11:28:02 279.950120 3.349976 BFGS: 898 11:28:02 279.458641 3.344963 BFGS: 899 11:28:03 278.968011 3.339952 BFGS: 900 11:28:03 278.478228 3.334944 BFGS: 901 11:28:03 277.989291 3.329939 BFGS: 902 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11:33:38 30.025629 0.608416 BFGS: 1965 11:33:39 29.939385 0.607297 BFGS: 1966 11:33:39 29.853301 0.606180 BFGS: 1967 11:33:39 29.767376 0.605063 BFGS: 1968 11:33:39 29.681610 0.603947 BFGS: 1969 11:33:40 29.596003 0.602831 BFGS: 1970 11:33:40 29.510556 0.601717 BFGS: 1971 11:33:40 29.425267 0.600603 BFGS: 1972 11:33:41 29.340136 0.599489 BFGS: 1973 11:33:41 29.255165 0.598377 BFGS: 1974 11:33:42 29.170352 0.597265 BFGS: 1975 11:33:42 29.085697 0.596153 BFGS: 1976 11:33:42 29.001200 0.595043 BFGS: 1977 11:33:43 28.916861 0.593933 BFGS: 1978 11:33:43 28.832681 0.592824 BFGS: 1979 11:33:43 28.748658 0.591715 BFGS: 1980 11:33:44 28.664792 0.590607 BFGS: 1981 11:33:44 28.581085 0.589500 BFGS: 1982 11:33:44 28.497534 0.588394 BFGS: 1983 11:33:44 28.414141 0.587288 BFGS: 1984 11:33:45 28.330906 0.586184 BFGS: 1985 11:33:45 28.247827 0.585079 BFGS: 1986 11:33:46 28.164905 0.583976 BFGS: 1987 11:33:46 28.082140 0.582873 BFGS: 1988 11:33:47 27.999532 0.581771 BFGS: 1989 11:33:47 27.917080 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11:36:51 1.874441 0.100928 BFGS: 2612 11:36:52 1.863560 0.100520 BFGS: 2613 11:36:52 1.852744 0.100114 BFGS: 2614 11:36:53 1.841991 0.099708 BFGS: 2615 11:36:53 1.831301 0.099302 BFGS: 2616 11:36:53 1.820676 0.098896 BFGS: 2617 11:36:54 1.810114 0.098491 BFGS: 2618 11:36:55 1.799615 0.098087 BFGS: 2619 11:36:55 1.789180 0.097682 BFGS: 2620 11:36:55 1.778809 0.097278 BFGS: 2621 11:36:56 1.768500 0.096875 BFGS: 2622 11:36:56 1.758255 0.096472 BFGS: 2623 11:36:56 1.748074 0.096069 BFGS: 2624 11:36:56 1.737955 0.095667 BFGS: 2625 11:36:56 1.727899 0.095265 BFGS: 2626 11:36:57 1.717907 0.094863 BFGS: 2627 11:36:57 1.707977 0.094462 BFGS: 2628 11:36:57 1.698110 0.094062 BFGS: 2629 11:36:57 1.688307 0.093661 BFGS: 2630 11:36:57 1.678565 0.093261 BFGS: 2631 11:36:57 1.668887 0.092862 BFGS: 2632 11:36:58 1.659271 0.092463 BFGS: 2633 11:36:58 1.649715 0.092075 BFGS: 2634 11:36:58 1.640212 0.091708 BFGS: 2635 11:36:58 1.630763 0.091349 BFGS: 2636 11:36:58 1.621368 0.090992 BFGS: 2637 11:36:59 1.612027 0.090635 BFGS: 2638 11:36:59 1.602740 0.090279 BFGS: 2639 11:36:59 1.593506 0.089924 BFGS: 2640 11:37:00 1.584326 0.089569 BFGS: 2641 11:37:00 1.575199 0.089215 BFGS: 2642 11:37:00 1.566125 0.088870 BFGS: 2643 11:37:01 1.557102 0.088529 BFGS: 2644 11:37:01 1.548132 0.088187 BFGS: 2645 11:37:02 1.539212 0.087847 BFGS: 2646 11:37:02 1.530344 0.087507 BFGS: 2647 11:37:04 1.521527 0.087167 BFGS: 2648 11:37:05 1.512761 0.086829 BFGS: 2649 11:37:06 1.504045 0.086490 BFGS: 2650 11:37:07 1.495381 0.086153 BFGS: 2651 11:37:08 1.486766 0.085816 BFGS: 2652 11:37:08 1.478202 0.085479 BFGS: 2653 11:37:09 1.469687 0.085151 BFGS: 2654 11:37:09 1.461220 0.084826 BFGS: 2655 11:37:09 1.452801 0.084502 BFGS: 2656 11:37:09 1.444430 0.084178 BFGS: 2657 11:37:10 1.436107 0.083854 BFGS: 2658 11:37:10 1.427831 0.083531 BFGS: 2659 11:37:10 1.419602 0.083208 BFGS: 2660 11:37:11 1.411420 0.082886 BFGS: 2661 11:37:11 1.403283 0.082564 BFGS: 2662 11:37:11 1.395190 0.082243 BFGS: 2663 11:37:11 1.387140 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0.051218 BFGS: 2874 11:38:12 0.377502 0.051188 BFGS: 2875 11:38:12 0.375060 0.051158 BFGS: 2876 11:38:12 0.372627 0.051128 BFGS: 2877 11:38:12 0.370202 0.051099 BFGS: 2878 11:38:12 0.367787 0.051069 BFGS: 2879 11:38:12 0.365380 0.051040 BFGS: 2880 11:38:12 0.362981 0.051011 BFGS: 2881 11:38:12 0.360591 0.050982 BFGS: 2882 11:38:12 0.358209 0.050952 BFGS: 2883 11:38:12 0.355836 0.050923 BFGS: 2884 11:38:12 0.353471 0.050893 BFGS: 2885 11:38:12 0.351115 0.050863 BFGS: 2886 11:38:12 0.348766 0.050833 BFGS: 2887 11:38:13 0.346427 0.050803 BFGS: 2888 11:38:13 0.344095 0.050772 BFGS: 2889 11:38:13 0.341771 0.050741 BFGS: 2890 11:38:13 0.339456 0.050709 BFGS: 2891 11:38:13 0.337149 0.050677 BFGS: 2892 11:38:14 0.334850 0.050644 BFGS: 2893 11:38:14 0.332559 0.050611 BFGS: 2894 11:38:14 0.330277 0.050578 BFGS: 2895 11:38:15 0.328002 0.050544 BFGS: 2896 11:38:15 0.325735 0.050509 BFGS: 2897 11:38:15 0.323477 0.050474 BFGS: 2898 11:38:15 0.321226 0.050438 BFGS: 2899 11:38:16 0.318983 0.050401 BFGS: 2900 11:38:16 0.316749 0.050364 BFGS: 2901 11:38:16 0.314522 0.050326 BFGS: 2902 11:38:16 0.312303 0.050288 BFGS: 2903 11:38:17 0.310091 0.050248 BFGS: 2904 11:38:17 0.307888 0.050209 BFGS: 2905 11:38:17 0.305693 0.050168 BFGS: 2906 11:38:17 0.303505 0.050127 BFGS: 2907 11:38:18 0.301325 0.050084 BFGS: 2908 11:38:18 0.299153 0.050042 BFGS: 2909 11:38:18 0.296989 0.049985 BFGS: 2910 11:38:18 0.294831 0.049912 BFGS: 2911 11:38:19 0.292681 0.049839 BFGS: 2912 11:38:19 0.290537 0.049764 BFGS: 2913 11:38:19 0.288401 0.049689 BFGS: 2914 11:38:19 0.286272 0.049612 BFGS: 2915 11:38:19 0.284149 0.049534 BFGS: 2916 11:38:20 0.282034 0.049456 BFGS: 2917 11:38:20 0.279926 0.049376 BFGS: 2918 11:38:20 0.277825 0.049295 BFGS: 2919 11:38:20 0.275731 0.049214 BFGS: 2920 11:38:21 0.273644 0.049131 BFGS: 2921 11:38:21 0.271565 0.049047 BFGS: 2922 11:38:21 0.269492 0.048962 BFGS: 2923 11:38:22 0.267426 0.048877 BFGS: 2924 11:38:22 0.265367 0.048790 BFGS: 2925 11:38:23 0.263316 0.048702 BFGS: 2926 11:38:23 0.261271 0.048613 BFGS: 2927 11:38:23 0.259234 0.048523 BFGS: 2928 11:38:23 0.257203 0.048432 BFGS: 2929 11:38:23 0.255180 0.048340 BFGS: 2930 11:38:24 0.253163 0.048247 BFGS: 2931 11:38:24 0.251154 0.048153 BFGS: 2932 11:38:24 0.249152 0.048057 BFGS: 2933 11:38:24 0.247156 0.047961 BFGS: 2934 11:38:25 0.245168 0.047864 BFGS: 2935 11:38:25 0.243187 0.047765 BFGS: 2936 11:38:25 0.241213 0.047666 BFGS: 2937 11:38:26 0.239246 0.047566 BFGS: 2938 11:38:26 0.237286 0.047464 BFGS: 2939 11:38:26 0.235334 0.047361 BFGS: 2940 11:38:26 0.233388 0.047258 BFGS: 2941 11:38:27 0.231450 0.047153 BFGS: 2942 11:38:27 0.229518 0.047047 BFGS: 2943 11:38:27 0.227594 0.046940 BFGS: 2944 11:38:28 0.225677 0.046832 BFGS: 2945 11:38:28 0.223767 0.046723 BFGS: 2946 11:38:28 0.221864 0.046613 BFGS: 2947 11:38:28 0.219968 0.046502 BFGS: 2948 11:38:29 0.218079 0.046390 BFGS: 2949 11:38:29 0.216198 0.046277 BFGS: 2950 11:38:29 0.214323 0.046162 BFGS: 2951 11:38:29 0.212456 0.046047 BFGS: 2952 11:38:29 0.210596 0.045931 BFGS: 2953 11:38:29 0.208744 0.045813 BFGS: 2954 11:38:30 0.206898 0.045695 BFGS: 2955 11:38:30 0.205060 0.045575 BFGS: 2956 11:38:30 0.203229 0.045454 BFGS: 2957 11:38:30 0.201405 0.045333 BFGS: 2958 11:38:30 0.199588 0.045210 BFGS: 2959 11:38:30 0.197779 0.045086 BFGS: 2960 11:38:30 0.195977 0.044961 BFGS: 2961 11:38:30 0.194182 0.044835 BFGS: 2962 11:38:30 0.192395 0.044708 BFGS: 2963 11:38:31 0.190614 0.044580 BFGS: 2964 11:38:31 0.188842 0.044451 BFGS: 2965 11:38:31 0.187076 0.044321 BFGS: 2966 11:38:31 0.185318 0.044190 BFGS: 2967 11:38:31 0.183567 0.044058 BFGS: 2968 11:38:31 0.181823 0.043924 BFGS: 2969 11:38:31 0.180087 0.043790 BFGS: 2970 11:38:31 0.178358 0.043655 BFGS: 2971 11:38:31 0.176637 0.043518 BFGS: 2972 11:38:31 0.174923 0.043381 BFGS: 2973 11:38:32 0.173217 0.043242 BFGS: 2974 11:38:32 0.171517 0.043103 BFGS: 2975 11:38:33 0.169826 0.042962 BFGS: 2976 11:38:33 0.168142 0.042820 BFGS: 2977 11:38:33 0.166465 0.042678 BFGS: 2978 11:38:33 0.164796 0.042534 BFGS: 2979 11:38:33 0.163134 0.042389 BFGS: 2980 11:38:33 0.161480 0.042244 BFGS: 2981 11:38:33 0.159833 0.042097 BFGS: 2982 11:38:33 0.158194 0.041949 BFGS: 2983 11:38:34 0.156562 0.041800 BFGS: 2984 11:38:34 0.154938 0.041650 BFGS: 2985 11:38:34 0.153322 0.041500 BFGS: 2986 11:38:35 0.151713 0.041348 BFGS: 2987 11:38:35 0.150111 0.041195 BFGS: 2988 11:38:35 0.148518 0.041041 BFGS: 2989 11:38:36 0.146932 0.040886 BFGS: 2990 11:38:36 0.145353 0.040730 BFGS: 2991 11:38:36 0.143783 0.040573 BFGS: 2992 11:38:37 0.142220 0.040415 BFGS: 2993 11:38:37 0.140664 0.040256 BFGS: 2994 11:38:38 0.139117 0.040096 BFGS: 2995 11:38:38 0.137577 0.039935 BFGS: 2996 11:38:38 0.136045 0.039773 BFGS: 2997 11:38:39 0.134520 0.039610 BFGS: 2998 11:38:39 0.133004 0.039447 BFGS: 2999 11:38:40 0.131495 0.039282 BFGS: 3000 11:38:40 0.129994 0.039116 BFGS: 3001 11:38:40 0.128501 0.038949 BFGS: 3002 11:38:41 0.127015 0.038781 BFGS: 3003 11:38:41 0.125538 0.038612 BFGS: 3004 11:38:41 0.124068 0.038442 BFGS: 3005 11:38:41 0.122606 0.038271 BFGS: 3006 11:38:42 0.121152 0.038100 BFGS: 3007 11:38:42 0.119706 0.037927 BFGS: 3008 11:38:43 0.118268 0.037753 BFGS: 3009 11:38:43 0.116838 0.037579 BFGS: 3010 11:38:43 0.115416 0.037403 BFGS: 3011 11:38:44 0.114002 0.037226 BFGS: 3012 11:38:44 0.112595 0.037049 BFGS: 3013 11:38:44 0.111197 0.036870 BFGS: 3014 11:38:44 0.109807 0.036691 BFGS: 3015 11:38:45 0.108424 0.036510 BFGS: 3016 11:38:45 0.107050 0.036329 BFGS: 3017 11:38:45 0.105684 0.036146 BFGS: 3018 11:38:46 0.104326 0.035963 BFGS: 3019 11:38:47 0.102976 0.035779 BFGS: 3020 11:38:47 0.101634 0.035594 BFGS: 3021 11:38:47 0.100300 0.035408 BFGS: 3022 11:38:48 0.098975 0.035221 BFGS: 3023 11:38:48 0.097657 0.035033 BFGS: 3024 11:38:48 0.096348 0.034844 BFGS: 3025 11:38:49 0.095046 0.034654 BFGS: 3026 11:38:49 0.093753 0.034463 BFGS: 3027 11:38:50 0.092469 0.034272 BFGS: 3028 11:38:50 0.091192 0.034079 BFGS: 3029 11:38:51 0.089924 0.033886 BFGS: 3030 11:38:51 0.088664 0.033691 BFGS: 3031 11:38:51 0.087412 0.033496 BFGS: 3032 11:38:52 0.086168 0.033300 BFGS: 3033 11:38:52 0.084933 0.033102 BFGS: 3034 11:38:53 0.083706 0.032904 BFGS: 3035 11:38:53 0.082487 0.032706 BFGS: 3036 11:38:54 0.081277 0.032506 BFGS: 3037 11:38:54 0.080075 0.032305 BFGS: 3038 11:38:54 0.078882 0.032103 BFGS: 3039 11:38:54 0.077697 0.031901 BFGS: 3040 11:38:55 0.076520 0.031697 BFGS: 3041 11:38:55 0.075352 0.031493 BFGS: 3042 11:38:55 0.074192 0.031288 BFGS: 3043 11:38:55 0.073040 0.031082 BFGS: 3044 11:38:56 0.071897 0.030875 BFGS: 3045 11:38:57 0.070763 0.030667 BFGS: 3046 11:38:57 0.069637 0.030459 BFGS: 3047 11:38:57 0.068519 0.030249 BFGS: 3048 11:38:57 0.067410 0.030039 BFGS: 3049 11:38:57 0.066310 0.029828 BFGS: 3050 11:38:58 0.065218 0.029616 BFGS: 3051 11:38:58 0.064134 0.029403 BFGS: 3052 11:38:58 0.063059 0.029189 BFGS: 3053 11:38:59 0.061993 0.028974 BFGS: 3054 11:38:59 0.060936 0.028759 BFGS: 3055 11:39:00 0.059887 0.028542 BFGS: 3056 11:39:00 0.058846 0.028325 BFGS: 3057 11:39:00 0.057815 0.028107 BFGS: 3058 11:39:01 0.056792 0.027888 BFGS: 3059 11:39:01 0.055777 0.027669 BFGS: 3060 11:39:02 0.054771 0.027448 BFGS: 3061 11:39:02 0.053775 0.027227 BFGS: 3062 11:39:02 0.052786 0.027005 BFGS: 3063 11:39:03 0.051807 0.026782 BFGS: 3064 11:39:03 0.050836 0.026558 BFGS: 3065 11:39:04 0.049874 0.026334 BFGS: 3066 11:39:04 0.048921 0.026108 BFGS: 3067 11:39:05 0.047976 0.025882 BFGS: 3068 11:39:05 0.047041 0.025655 BFGS: 3069 11:39:06 0.046114 0.025427 BFGS: 3070 11:39:07 0.045196 0.025199 BFGS: 3071 11:39:07 0.044287 0.024969 BFGS: 3072 11:39:07 0.043386 0.024739 BFGS: 3073 11:39:08 0.042495 0.024508 BFGS: 3074 11:39:08 0.041612 0.024276 BFGS: 3075 11:39:08 0.040739 0.024044 BFGS: 3076 11:39:09 0.039874 0.023810 BFGS: 3077 11:39:09 0.039018 0.023576 BFGS: 3078 11:39:09 0.038171 0.023333 BFGS: 3079 11:39:10 0.037333 0.023088 BFGS: 3080 11:39:10 0.036504 0.022842 BFGS: 3081 11:39:10 0.035685 0.022596 BFGS: 3082 11:39:10 0.034874 0.022350 BFGS: 3083 11:39:11 0.034072 0.022103 BFGS: 3084 11:39:11 0.033279 0.021855 BFGS: 3085 11:39:11 0.032495 0.021607 BFGS: 3086 11:39:12 0.031721 0.021359 BFGS: 3087 11:39:12 0.030955 0.021110 BFGS: 3088 11:39:12 0.030199 0.020860 BFGS: 3089 11:39:12 0.029451 0.020611 BFGS: 3090 11:39:12 0.028713 0.020360 BFGS: 3091 11:39:12 0.027984 0.020109 BFGS: 3092 11:39:12 0.027264 0.019858 BFGS: 3093 11:39:13 0.026553 0.019606 BFGS: 3094 11:39:13 0.025851 0.019354 BFGS: 3095 11:39:13 0.025159 0.019102 BFGS: 3096 11:39:14 0.024475 0.018848 BFGS: 3097 11:39:14 0.023801 0.018595 BFGS: 3098 11:39:14 0.023136 0.018341 BFGS: 3099 11:39:14 0.022480 0.018086 BFGS: 3100 11:39:14 0.021834 0.017831 BFGS: 3101 11:39:15 0.021196 0.017576 BFGS: 3102 11:39:15 0.020568 0.017320 BFGS: 3103 11:39:15 0.019949 0.017063 BFGS: 3104 11:39:15 0.019340 0.016806 BFGS: 3105 11:39:15 0.018739 0.016549 BFGS: 3106 11:39:15 0.018148 0.016291 BFGS: 3107 11:39:15 0.017567 0.016033 BFGS: 3108 11:39:16 0.016994 0.015774 BFGS: 3109 11:39:16 0.016431 0.015515 BFGS: 3110 11:39:16 0.015877 0.015255 BFGS: 3111 11:39:17 0.015333 0.014995 BFGS: 3112 11:39:17 0.014797 0.014734 BFGS: 3113 11:39:17 0.014272 0.014473 BFGS: 3114 11:39:17 0.013755 0.014212 BFGS: 3115 11:39:18 0.013248 0.013950 BFGS: 3116 11:39:18 0.012750 0.013687 BFGS: 3117 11:39:18 0.012262 0.013425 BFGS: 3118 11:39:19 0.011783 0.013161 BFGS: 3119 11:39:19 0.011313 0.012898 BFGS: 3120 11:39:19 0.010853 0.012633 BFGS: 3121 11:39:19 0.010403 0.012369 BFGS: 3122 11:39:20 0.009961 0.012104 BFGS: 3123 11:39:20 0.009530 0.011838 BFGS: 3124 11:39:21 0.009107 0.011572 BFGS: 3125 11:39:21 0.008694 0.011306 BFGS: 3126 11:39:22 0.008291 0.011039 BFGS: 3127 11:39:22 0.007897 0.010772 BFGS: 3128 11:39:22 0.007512 0.010505 BFGS: 3129 11:39:23 0.007137 0.010237 BFGS: 3130 11:39:23 0.006772 0.009968 BFGS: 3131 11:39:23 0.006416 0.009700 BFGS: 3132 11:39:23 0.006069 0.009430 BFGS: 3133 11:39:23 0.005733 0.009161 BFGS: 3134 11:39:24 0.005405 0.008891 BFGS: 3135 11:39:24 0.005087 0.008621 BFGS: 3136 11:39:24 0.004779 0.008350 BFGS: 3137 11:39:25 0.004480 0.008079 BFGS: 3138 11:39:25 0.004191 0.007807 BFGS: 3139 11:39:25 0.003912 0.007535 BFGS: 3140 11:39:26 0.003642 0.007263 BFGS: 3141 11:39:26 0.003381 0.006991 BFGS: 3142 11:39:26 0.003131 0.006718 BFGS: 3143 11:39:26 0.002889 0.006445 BFGS: 3144 11:39:26 0.002658 0.006171 BFGS: 3145 11:39:27 0.002436 0.005898 BFGS: 3146 11:39:27 0.002224 0.005672 BFGS: 3147 11:39:27 0.002021 0.005502 BFGS: 3148 11:39:27 0.001828 0.005330 BFGS: 3149 11:39:28 0.001645 0.005156 BFGS: 3150 11:39:28 0.001471 0.004981 BFGS: 3151 11:39:28 0.001307 0.004803 BFGS: 3152 11:39:29 0.001153 0.004624 BFGS: 3153 11:39:29 0.001008 0.004442 BFGS: 3154 11:39:29 0.000874 0.004258 BFGS: 3155 11:39:29 0.000748 0.004072 BFGS: 3156 11:39:31 0.000633 0.003883 BFGS: 3157 11:39:31 0.000527 0.003692 BFGS: 3158 11:39:32 0.000431 0.003498 BFGS: 3159 11:39:32 0.000345 0.003300 BFGS: 3160 11:39:32 0.000268 0.003100 BFGS: 3161 11:39:32 0.000201 0.002895 BFGS: 3162 11:39:33 0.000144 0.002686 BFGS: 3163 11:39:33 0.000097 0.002472 BFGS: 3164 11:39:33 0.000059 0.002252 BFGS: 3165 11:39:33 0.000032 0.002025 BFGS: 3166 11:39:33 0.000013 0.001786 BFGS: 3167 11:39:34 0.000005 0.001529 BFGS: 3168 11:39:34 0.000004 0.001389 BFGS: 3169 11:39:34 0.000003 0.001247 BFGS: 3170 11:39:34 0.000001 0.000831 BFGS: 3171 11:39:35 0.000000 0.000415 BFGS: 3172 11:39:35 0.000000 0.000000 Minimization converged after 3172 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 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'] basis = [[0.00000000e+00 2.07692739e-01 2.50000000e-01] [0.00000000e+00 7.92307261e-01 7.50000000e-01] [5.00000000e-01 7.07692739e-01 2.50000000e-01] [5.00000000e-01 2.92307261e-01 7.50000000e-01] [2.52405004e-01 1.38122874e-16 0.00000000e+00] [7.47594996e-01 1.38122874e-16 5.00000000e-01] [7.52405004e-01 5.00000000e-01 0.00000000e+00] [2.47594996e-01 5.00000000e-01 5.00000000e-01] [7.47594996e-01 1.38122874e-16 3.56531225e-37] [2.52405004e-01 1.38122874e-16 5.00000000e-01] [2.47594996e-01 5.00000000e-01 1.82246107e-37] [7.52405004e-01 5.00000000e-01 5.00000000e-01] [1.23175077e-37 7.98272925e-01 4.17634103e-01] [5.69839254e-38 2.01727075e-01 9.17634103e-01] [0.00000000e+00 7.98272925e-01 8.23658970e-02] [0.00000000e+00 2.01727075e-01 5.82365897e-01] [5.00000000e-01 2.98272925e-01 4.17634103e-01] [5.00000000e-01 7.01727075e-01 9.17634103e-01] [5.00000000e-01 2.98272925e-01 8.23658970e-02] [5.00000000e-01 7.01727075e-01 5.82365897e-01] [0.00000000e+00 5.97025849e-01 6.00065214e-01] [0.00000000e+00 4.02974151e-01 1.00065214e-01] [0.00000000e+00 5.97025849e-01 8.99934786e-01] [0.00000000e+00 4.02974151e-01 3.99934786e-01] [5.00000000e-01 9.70258494e-02 6.00065214e-01] [5.00000000e-01 9.02974151e-01 1.00065214e-01] [5.00000000e-01 9.70258494e-02 8.99934786e-01] [5.00000000e-01 9.02974151e-01 3.99934786e-01] [3.32747391e-01 9.33235188e-01 2.50000000e-01] [6.67252609e-01 6.67648119e-02 7.50000000e-01] [6.67252609e-01 9.33235188e-01 2.50000000e-01] [3.32747391e-01 6.67648119e-02 7.50000000e-01] [8.32747391e-01 4.33235188e-01 2.50000000e-01] [1.67252609e-01 5.66764812e-01 7.50000000e-01] [1.67252609e-01 4.33235188e-01 2.50000000e-01] [8.32747391e-01 5.66764812e-01 7.50000000e-01] [3.52169684e-01 3.19529683e-01 2.50000000e-01] [6.47830316e-01 6.80470317e-01 7.50000000e-01] [6.47830316e-01 3.19529683e-01 2.50000000e-01] [3.52169684e-01 6.80470317e-01 7.50000000e-01] [8.52169684e-01 8.19529683e-01 2.50000000e-01] [1.47830316e-01 1.80470317e-01 7.50000000e-01] [1.47830316e-01 8.19529683e-01 2.50000000e-01] [8.52169684e-01 1.80470317e-01 7.50000000e-01] [6.17082298e-01 1.32550978e-01 3.94056486e-01] [3.82917702e-01 8.67449022e-01 8.94056486e-01] [3.82917702e-01 1.32550978e-01 1.05943514e-01] [6.17082298e-01 8.67449022e-01 6.05943514e-01] [1.17082298e-01 6.32550978e-01 3.94056486e-01] [8.82917702e-01 3.67449022e-01 8.94056486e-01] [8.82917702e-01 6.32550978e-01 1.05943514e-01] [1.17082298e-01 3.67449022e-01 6.05943514e-01] [3.82917702e-01 8.67449022e-01 6.05943514e-01] [6.17082298e-01 1.32550978e-01 1.05943514e-01] [6.17082298e-01 8.67449022e-01 8.94056486e-01] [3.82917702e-01 1.32550978e-01 3.94056486e-01] [8.82917702e-01 3.67449022e-01 6.05943514e-01] [1.17082298e-01 6.32550978e-01 1.05943514e-01] [1.17082298e-01 3.67449022e-01 8.94056486e-01] [8.82917702e-01 6.32550978e-01 3.94056486e-01] [6.90467058e-01 7.35346315e-01 3.92208721e-01] [3.09532942e-01 2.64653685e-01 8.92208721e-01] [3.09532942e-01 7.35346315e-01 1.07791279e-01] [6.90467058e-01 2.64653685e-01 6.07791279e-01] [1.90467058e-01 2.35346315e-01 3.92208721e-01] [8.09532942e-01 7.64653685e-01 8.92208721e-01] [8.09532942e-01 2.35346315e-01 1.07791279e-01] [1.90467058e-01 7.64653685e-01 6.07791279e-01] [3.09532942e-01 2.64653685e-01 6.07791279e-01] [6.90467058e-01 7.35346315e-01 1.07791279e-01] [6.90467058e-01 2.64653685e-01 8.92208721e-01] [3.09532942e-01 7.35346315e-01 3.92208721e-01] [8.09532942e-01 7.64653685e-01 6.07791279e-01] [1.90467058e-01 2.35346315e-01 1.07791279e-01] [1.90467058e-01 7.64653685e-01 8.92208721e-01] [8.09532942e-01 2.35346315e-01 3.92208721e-01] [9.09554566e-01 5.74878359e-02 3.84926201e-01] [9.04454336e-02 9.42512164e-01 8.84926201e-01] [9.04454336e-02 5.74878359e-02 1.15073799e-01] [9.09554566e-01 9.42512164e-01 6.15073799e-01] [4.09554566e-01 5.57487836e-01 3.84926201e-01] [5.90445434e-01 4.42512164e-01 8.84926201e-01] [5.90445434e-01 5.57487836e-01 1.15073799e-01] [4.09554566e-01 4.42512164e-01 6.15073799e-01] [9.04454336e-02 9.42512164e-01 6.15073799e-01] [9.09554566e-01 5.74878359e-02 1.15073799e-01] [9.09554566e-01 9.42512164e-01 8.84926201e-01] [9.04454336e-02 5.74878359e-02 3.84926201e-01] [5.90445434e-01 4.42512164e-01 6.15073799e-01] [4.09554566e-01 5.57487836e-01 1.15073799e-01] [4.09554566e-01 4.42512164e-01 8.84926201e-01] [5.90445434e-01 5.57487836e-01 3.84926201e-01]] cellpar = Cell([[43.26382821418693, 1.5258474202383227e-36, 0.0], [5.657728957782127e-37, 33.39921436046016, 0.0], [0.0, 0.0, 27.275049328676314]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0