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 16:57:29 1492.375669 19.237938 BFGS: 1 16:57:30 1489.028198 19.188052 BFGS: 2 16:57:30 1485.748021 19.138701 BFGS: 3 16:57:31 1482.522496 19.093801 BFGS: 4 16:57:31 1479.341931 19.049611 BFGS: 5 16:57:31 1476.199360 19.006001 BFGS: 6 16:57:32 1473.089649 18.962651 BFGS: 7 16:57:32 1470.010047 18.919633 BFGS: 8 16:57:32 1466.957459 18.876786 BFGS: 9 16:57:32 1463.929259 18.834193 BFGS: 10 16:57:32 1460.923268 18.791951 BFGS: 11 16:57:33 1457.937673 18.749852 BFGS: 12 16:57:34 1454.970977 18.707887 BFGS: 13 16:57:34 1452.021905 18.666057 BFGS: 14 16:57:35 1449.089332 18.624363 BFGS: 15 16:57:36 1446.172254 18.582783 BFGS: 16 16:57:37 1443.269841 18.541320 BFGS: 17 16:57:37 1440.381223 18.500005 BFGS: 18 16:57:38 1437.505685 18.459246 BFGS: 19 16:57:39 1434.642512 18.418578 BFGS: 20 16:57:39 1431.791264 18.378043 BFGS: 21 16:57:39 1428.951332 18.337598 BFGS: 22 16:57:40 1426.122209 18.297237 BFGS: 23 16:57:40 1423.303542 18.256978 BFGS: 24 16:57:40 1420.494880 18.216812 BFGS: 25 16:57:41 1417.695886 18.176731 BFGS: 26 16:57:42 1414.906305 18.136732 BFGS: 27 16:57:42 1412.125906 18.096815 BFGS: 28 16:57:43 1409.354476 18.056979 BFGS: 29 16:57:43 1406.591812 18.017254 BFGS: 30 16:57:44 1403.837654 17.977603 BFGS: 31 16:57:44 1401.091829 17.938024 BFGS: 32 16:57:45 1398.354181 17.898517 BFGS: 33 16:57:45 1395.624568 17.859082 BFGS: 34 16:57:46 1392.902839 17.819720 BFGS: 35 16:57:46 1390.188828 17.780422 BFGS: 36 16:57:46 1387.482408 17.741207 BFGS: 37 16:57:47 1384.783354 17.702071 BFGS: 38 16:57:47 1382.091546 17.663023 BFGS: 39 16:57:48 1379.406921 17.624037 BFGS: 40 16:57:49 1376.729391 17.585226 BFGS: 41 16:57:49 1374.058849 17.546727 BFGS: 42 16:57:50 1371.395182 17.508284 BFGS: 43 16:57:50 1368.738318 17.469896 BFGS: 44 16:57:51 1366.088192 17.431564 BFGS: 45 16:57:51 1363.444741 17.393290 BFGS: 46 16:57:51 1360.807906 17.355073 BFGS: 47 16:57:52 1358.177629 17.316974 BFGS: 48 16:57:52 1355.553789 17.278962 BFGS: 49 16:57:52 1352.936309 17.241005 BFGS: 50 16:57:53 1350.325141 17.203103 BFGS: 51 16:57:53 1347.720239 17.165258 BFGS: 52 16:57:53 1345.121561 17.127469 BFGS: 53 16:57:54 1342.529065 17.089736 BFGS: 54 16:57:54 1339.942710 17.052061 BFGS: 55 16:57:54 1337.362459 17.014443 BFGS: 56 16:57:55 1334.788275 16.976881 BFGS: 57 16:57:55 1332.220121 16.939399 BFGS: 58 16:57:56 1329.657950 16.902260 BFGS: 59 16:57:56 1327.101690 16.865315 BFGS: 60 16:57:57 1324.551257 16.828430 BFGS: 61 16:57:57 1322.006613 16.791605 BFGS: 62 16:57:58 1319.467721 16.754839 BFGS: 63 16:57:58 1316.934545 16.718132 BFGS: 64 16:57:59 1314.407051 16.681483 BFGS: 65 16:57:59 1311.885205 16.644891 BFGS: 66 16:57:59 1309.368965 16.608519 BFGS: 67 16:58:00 1306.858204 16.572264 BFGS: 68 16:58:00 1304.352868 16.536071 BFGS: 69 16:58:00 1301.852929 16.499939 BFGS: 70 16:58:01 1299.358361 16.463867 BFGS: 71 16:58:01 1296.869130 16.427946 BFGS: 72 16:58:02 1294.385270 16.392110 BFGS: 73 16:58:02 1291.906772 16.356334 BFGS: 74 16:58:02 1289.433608 16.320616 BFGS: 75 16:58:03 1286.965750 16.284955 BFGS: 76 16:58:03 1284.503169 16.249351 BFGS: 77 16:58:03 1282.045837 16.213803 BFGS: 78 16:58:04 1279.593728 16.178311 BFGS: 79 16:58:04 1277.146814 16.142872 BFGS: 80 16:58:05 1274.705067 16.107488 BFGS: 81 16:58:05 1272.268461 16.072157 BFGS: 82 16:58:05 1269.836968 16.036878 BFGS: 83 16:58:06 1267.410562 16.001651 BFGS: 84 16:58:06 1264.989497 15.966479 BFGS: 85 16:58:07 1262.573778 15.931363 BFGS: 86 16:58:07 1260.163375 15.896302 BFGS: 87 16:58:07 1257.758257 15.861294 BFGS: 88 16:58:08 1255.358393 15.826340 BFGS: 89 16:58:08 1252.963753 15.791439 BFGS: 90 16:58:09 1250.574305 15.756590 BFGS: 91 16:58:09 1248.190020 15.721793 BFGS: 92 16:58:09 1245.810864 15.687047 BFGS: 93 16:58:10 1243.436807 15.652352 BFGS: 94 16:58:10 1241.067816 15.617708 BFGS: 95 16:58:11 1238.703834 15.583119 BFGS: 96 16:58:11 1236.344765 15.548694 BFGS: 97 16:58:11 1233.990512 15.514382 BFGS: 98 16:58:12 1231.641021 15.480117 BFGS: 99 16:58:12 1229.296255 15.445898 BFGS: 100 16:58:13 1226.956178 15.411724 BFGS: 101 16:58:14 1224.620756 15.377596 BFGS: 102 16:58:14 1222.289949 15.343523 BFGS: 103 16:58:15 1219.963689 15.309498 BFGS: 104 16:58:15 1217.641921 15.275514 BFGS: 105 16:58:16 1215.324613 15.241570 BFGS: 106 16:58:17 1213.011719 15.207736 BFGS: 107 16:58:18 1210.703204 15.173945 BFGS: 108 16:58:19 1208.399030 15.140191 BFGS: 109 16:58:21 1206.099156 15.106473 BFGS: 110 16:58:21 1203.803535 15.072990 BFGS: 111 16:58:22 1201.512224 15.039604 BFGS: 112 16:58:23 1199.225209 15.006256 BFGS: 113 16:58:23 1196.942448 14.972954 BFGS: 114 16:58:24 1194.663883 14.939751 BFGS: 115 16:58:24 1192.389430 14.906583 BFGS: 116 16:58:25 1190.119048 14.873449 BFGS: 117 16:58:25 1187.852699 14.840350 BFGS: 118 16:58:26 1185.590342 14.807283 BFGS: 119 16:58:27 1183.331939 14.774250 BFGS: 120 16:58:27 1181.077450 14.741248 BFGS: 121 16:58:28 1178.826837 14.708277 BFGS: 122 16:58:29 1176.580057 14.675467 BFGS: 123 16:58:29 1174.337048 14.643362 BFGS: 124 16:58:30 1172.097936 14.611389 BFGS: 125 16:58:31 1169.862719 14.579454 BFGS: 126 16:58:32 1167.631356 14.547567 BFGS: 127 16:58:33 1165.403699 14.515767 BFGS: 128 16:58:35 1163.179477 14.483977 BFGS: 129 16:58:35 1160.958625 14.452199 BFGS: 130 16:58:35 1158.741078 14.420433 BFGS: 131 16:58:36 1156.526775 14.388678 BFGS: 132 16:58:37 1154.315656 14.356978 BFGS: 133 16:58:37 1152.107623 14.325573 BFGS: 134 16:58:37 1149.902633 14.294334 BFGS: 135 16:58:38 1147.700651 14.263155 BFGS: 136 16:58:38 1145.501627 14.231989 BFGS: 137 16:58:38 1143.305493 14.201020 BFGS: 138 16:58:39 1141.112231 14.170167 BFGS: 139 16:58:39 1138.921813 14.139354 BFGS: 140 16:58:39 1136.734107 14.108746 BFGS: 141 16:58:39 1134.548826 14.078325 BFGS: 142 16:58:40 1132.365830 14.047919 BFGS: 143 16:58:40 1130.185076 14.017529 BFGS: 144 16:58:40 1128.006517 13.987153 BFGS: 145 16:58:40 1125.830114 13.956790 BFGS: 146 16:58:40 1123.655819 13.926456 BFGS: 147 16:58:40 1121.483526 13.896134 BFGS: 148 16:58:41 1119.313181 13.865817 BFGS: 149 16:58:41 1117.144743 13.835504 BFGS: 150 16:58:41 1114.978175 13.805195 BFGS: 151 16:58:42 1112.813441 13.774889 BFGS: 152 16:58:42 1110.650510 13.744585 BFGS: 153 16:58:42 1108.489352 13.714281 BFGS: 154 16:58:43 1106.329940 13.683976 BFGS: 155 16:58:44 1104.172252 13.653671 BFGS: 156 16:58:44 1102.016267 13.623362 BFGS: 157 16:58:45 1099.861967 13.593058 BFGS: 158 16:58:45 1097.709334 13.562857 BFGS: 159 16:58:46 1095.558403 13.532651 BFGS: 160 16:58:46 1093.409162 13.502439 BFGS: 161 16:58:46 1091.261605 13.472219 BFGS: 162 16:58:47 1089.115727 13.441991 BFGS: 163 16:58:48 1086.971489 13.412015 BFGS: 164 16:58:48 1084.828799 13.382112 BFGS: 165 16:58:49 1082.687648 13.352195 BFGS: 166 16:58:49 1080.548041 13.322261 BFGS: 167 16:58:50 1078.409987 13.292310 BFGS: 168 16:58:50 1076.273500 13.262340 BFGS: 169 16:58:51 1074.138598 13.232350 BFGS: 170 16:58:51 1072.005293 13.202570 BFGS: 171 16:58:51 1069.873641 13.172978 BFGS: 172 16:58:52 1067.743719 13.143369 BFGS: 173 16:58:52 1065.615555 13.113742 BFGS: 174 16:58:52 1063.489178 13.084095 BFGS: 175 16:58:52 1061.364623 13.054425 BFGS: 176 16:58:53 1059.241928 13.024731 BFGS: 177 16:58:53 1057.121134 12.995010 BFGS: 178 16:58:53 1055.002287 12.965262 BFGS: 179 16:58:54 1052.885432 12.935553 BFGS: 180 16:58:54 1050.770525 12.906248 BFGS: 181 16:58:54 1048.657421 12.876923 BFGS: 182 16:58:54 1046.546080 12.848163 BFGS: 183 16:58:54 1044.436615 12.819506 BFGS: 184 16:58:54 1042.329120 12.790815 BFGS: 185 16:58:54 1040.223639 12.762164 BFGS: 186 16:58:54 1038.120118 12.733545 BFGS: 187 16:58:55 1036.018585 12.704903 BFGS: 188 16:58:55 1033.919055 12.676602 BFGS: 189 16:58:55 1031.821549 12.648320 BFGS: 190 16:58:55 1029.726150 12.619999 BFGS: 191 16:58:55 1027.632922 12.591738 BFGS: 192 16:58:55 1025.541934 12.563448 BFGS: 193 16:58:55 1023.453259 12.535112 BFGS: 194 16:58:55 1021.366973 12.506729 BFGS: 195 16:58:55 1019.283152 12.478297 BFGS: 196 16:58:56 1017.201873 12.449813 BFGS: 197 16:58:56 1015.123216 12.421276 BFGS: 198 16:58:56 1013.047272 12.393342 BFGS: 199 16:58:56 1010.974258 12.366330 BFGS: 200 16:58:56 1008.904330 12.339289 BFGS: 201 16:58:57 1006.837449 12.312193 BFGS: 202 16:58:57 1004.773669 12.285037 BFGS: 203 16:58:57 1002.713056 12.257818 BFGS: 204 16:58:57 1000.655680 12.230535 BFGS: 205 16:58:58 998.601607 12.203184 BFGS: 206 16:58:58 996.550905 12.175765 BFGS: 207 16:58:58 994.503642 12.148275 BFGS: 208 16:58:58 992.459883 12.120713 BFGS: 209 16:58:59 990.419675 12.093134 BFGS: 210 16:58:59 988.382910 12.065487 BFGS: 211 16:58:59 986.349620 12.037981 BFGS: 212 16:59:00 984.319776 12.010817 BFGS: 213 16:59:00 982.293485 11.983719 BFGS: 214 16:59:00 980.270916 11.956634 BFGS: 215 16:59:01 978.252146 11.929800 BFGS: 216 16:59:01 976.237175 11.903280 BFGS: 217 16:59:01 974.226103 11.876695 BFGS: 218 16:59:02 972.218987 11.850042 BFGS: 219 16:59:02 970.215877 11.823318 BFGS: 220 16:59:02 968.216816 11.796586 BFGS: 221 16:59:02 966.221840 11.769789 BFGS: 222 16:59:03 964.230986 11.743026 BFGS: 223 16:59:03 962.244056 11.717414 BFGS: 224 16:59:03 960.261210 11.691762 BFGS: 225 16:59:03 958.282438 11.666062 BFGS: 226 16:59:03 956.307747 11.640444 BFGS: 227 16:59:03 954.337140 11.614809 BFGS: 228 16:59:04 952.370648 11.589094 BFGS: 229 16:59:04 950.408292 11.563296 BFGS: 230 16:59:04 948.450097 11.537416 BFGS: 231 16:59:04 946.496082 11.511452 BFGS: 232 16:59:04 944.546265 11.485405 BFGS: 233 16:59:04 942.600663 11.459275 BFGS: 234 16:59:04 940.659281 11.433062 BFGS: 235 16:59:05 938.722128 11.406765 BFGS: 236 16:59:05 936.789214 11.380385 BFGS: 237 16:59:05 934.860550 11.353922 BFGS: 238 16:59:05 932.936128 11.327825 BFGS: 239 16:59:05 931.015867 11.302522 BFGS: 240 16:59:05 929.099941 11.277120 BFGS: 241 16:59:06 927.188340 11.251621 BFGS: 242 16:59:06 925.281056 11.226026 BFGS: 243 16:59:06 923.378084 11.200337 BFGS: 244 16:59:06 921.479421 11.174555 BFGS: 245 16:59:07 919.585061 11.148682 BFGS: 246 16:59:07 917.695006 11.122720 BFGS: 247 16:59:07 915.809254 11.096670 BFGS: 248 16:59:07 913.927808 11.071555 BFGS: 249 16:59:07 912.050672 11.046527 BFGS: 250 16:59:07 910.177852 11.021486 BFGS: 251 16:59:07 908.309328 10.996768 BFGS: 252 16:59:07 906.444980 10.972345 BFGS: 253 16:59:08 904.584611 10.948281 BFGS: 254 16:59:08 902.728110 10.924383 BFGS: 255 16:59:08 900.875585 10.900803 BFGS: 256 16:59:08 899.027190 10.877301 BFGS: 257 16:59:08 897.183000 10.853765 BFGS: 258 16:59:08 895.343066 10.830202 BFGS: 259 16:59:08 893.507366 10.806672 BFGS: 260 16:59:09 891.675782 10.783107 BFGS: 261 16:59:09 889.848376 10.759507 BFGS: 262 16:59:09 888.025103 10.735943 BFGS: 263 16:59:09 886.206253 10.712512 BFGS: 264 16:59:09 884.391971 10.689071 BFGS: 265 16:59:09 882.582326 10.665692 BFGS: 266 16:59:09 880.777366 10.642297 BFGS: 267 16:59:10 878.977160 10.618884 BFGS: 268 16:59:10 877.181778 10.595453 BFGS: 269 16:59:10 875.391286 10.572002 BFGS: 270 16:59:10 873.605745 10.548799 BFGS: 271 16:59:10 871.825054 10.526048 BFGS: 272 16:59:11 870.049131 10.503283 BFGS: 273 16:59:11 868.278015 10.480508 BFGS: 274 16:59:11 866.511813 10.457726 BFGS: 275 16:59:11 864.751000 10.434927 BFGS: 276 16:59:11 862.995686 10.412108 BFGS: 277 16:59:12 861.245917 10.389273 BFGS: 278 16:59:12 859.501737 10.366421 BFGS: 279 16:59:12 857.763185 10.343555 BFGS: 280 16:59:12 856.030298 10.320676 BFGS: 281 16:59:12 854.303108 10.297820 BFGS: 282 16:59:12 852.581597 10.275234 BFGS: 283 16:59:13 850.865769 10.252638 BFGS: 284 16:59:13 849.155615 10.230031 BFGS: 285 16:59:13 847.451071 10.207413 BFGS: 286 16:59:13 845.752155 10.184813 BFGS: 287 16:59:13 844.058869 10.162339 BFGS: 288 16:59:13 842.371202 10.139903 BFGS: 289 16:59:14 840.689061 10.117649 BFGS: 290 16:59:14 839.012392 10.095454 BFGS: 291 16:59:14 837.341148 10.073290 BFGS: 292 16:59:14 835.675187 10.051470 BFGS: 293 16:59:14 834.014168 10.030708 BFGS: 294 16:59:14 832.358027 10.009992 BFGS: 295 16:59:15 830.706558 9.990287 BFGS: 296 16:59:15 829.059494 9.970862 BFGS: 297 16:59:15 827.416674 9.951434 BFGS: 298 16:59:15 825.778016 9.931975 BFGS: 299 16:59:15 824.143438 9.912856 BFGS: 300 16:59:15 822.512684 9.893902 BFGS: 301 16:59:16 820.885454 9.875107 BFGS: 302 16:59:16 819.261767 9.856278 BFGS: 303 16:59:16 817.641574 9.837428 BFGS: 304 16:59:16 816.024710 9.818782 BFGS: 305 16:59:16 814.411234 9.800242 BFGS: 306 16:59:16 812.801169 9.781662 BFGS: 307 16:59:16 811.194468 9.763042 BFGS: 308 16:59:17 809.591043 9.744397 BFGS: 309 16:59:17 807.990769 9.725710 BFGS: 310 16:59:17 806.393588 9.706980 BFGS: 311 16:59:17 804.799440 9.688208 BFGS: 312 16:59:17 803.208250 9.669421 BFGS: 313 16:59:17 801.619918 9.650590 BFGS: 314 16:59:18 800.034383 9.631713 BFGS: 315 16:59:18 798.451551 9.612820 BFGS: 316 16:59:18 796.871286 9.593975 BFGS: 317 16:59:18 795.293476 9.575289 BFGS: 318 16:59:18 793.718106 9.556557 BFGS: 319 16:59:18 792.144980 9.538187 BFGS: 320 16:59:18 790.573773 9.519848 BFGS: 321 16:59:19 789.004392 9.501472 BFGS: 322 16:59:19 787.436750 9.483174 BFGS: 323 16:59:19 785.870804 9.464857 BFGS: 324 16:59:19 784.306496 9.446499 BFGS: 325 16:59:19 782.743744 9.428102 BFGS: 326 16:59:19 781.182358 9.409663 BFGS: 327 16:59:19 779.622220 9.391326 BFGS: 328 16:59:20 778.063249 9.374365 BFGS: 329 16:59:20 776.505375 9.357412 BFGS: 330 16:59:20 774.948557 9.340467 BFGS: 331 16:59:20 773.392757 9.323525 BFGS: 332 16:59:20 771.837946 9.306586 BFGS: 333 16:59:20 770.284098 9.289646 BFGS: 334 16:59:20 768.731192 9.272705 BFGS: 335 16:59:21 767.179212 9.255760 BFGS: 336 16:59:21 765.628148 9.238808 BFGS: 337 16:59:21 764.077992 9.221879 BFGS: 338 16:59:21 762.528726 9.205048 BFGS: 339 16:59:21 760.980627 9.188261 BFGS: 340 16:59:21 759.433300 9.171474 BFGS: 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8.760353 BFGS: 367 16:59:25 718.048281 8.745998 BFGS: 368 16:59:25 716.541004 8.731638 BFGS: 369 16:59:26 715.036761 8.717272 BFGS: 370 16:59:26 713.535673 8.702901 BFGS: 371 16:59:26 712.037857 8.688525 BFGS: 372 16:59:26 710.543437 8.674177 BFGS: 373 16:59:26 709.052511 8.659829 BFGS: 374 16:59:26 707.565196 8.645478 BFGS: 375 16:59:26 706.081568 8.631124 BFGS: 376 16:59:27 704.601666 8.617134 BFGS: 377 16:59:27 703.125581 8.603366 BFGS: 378 16:59:27 701.653446 8.589586 BFGS: 379 16:59:27 700.185382 8.575825 BFGS: 380 16:59:27 698.721519 8.562055 BFGS: 381 16:59:27 697.261973 8.548273 BFGS: 382 16:59:27 695.806861 8.534478 BFGS: 383 16:59:28 694.356296 8.520672 BFGS: 384 16:59:28 692.910391 8.506856 BFGS: 385 16:59:28 691.469256 8.493030 BFGS: 386 16:59:28 690.032998 8.479194 BFGS: 387 16:59:28 688.601724 8.465350 BFGS: 388 16:59:28 687.175535 8.451510 BFGS: 389 16:59:28 685.754226 8.438050 BFGS: 390 16:59:29 684.337343 8.424774 BFGS: 391 16:59:29 682.925016 8.411523 BFGS: 392 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0.051218 BFGS: 2874 17:03:46 0.377502 0.051188 BFGS: 2875 17:03:46 0.375060 0.051158 BFGS: 2876 17:03:46 0.372627 0.051128 BFGS: 2877 17:03:46 0.370202 0.051099 BFGS: 2878 17:03:46 0.367787 0.051069 BFGS: 2879 17:03:46 0.365380 0.051040 BFGS: 2880 17:03:46 0.362981 0.051011 BFGS: 2881 17:03:46 0.360591 0.050982 BFGS: 2882 17:03:46 0.358209 0.050952 BFGS: 2883 17:03:46 0.355836 0.050923 BFGS: 2884 17:03:46 0.353471 0.050893 BFGS: 2885 17:03:46 0.351115 0.050863 BFGS: 2886 17:03:46 0.348766 0.050833 BFGS: 2887 17:03:46 0.346427 0.050803 BFGS: 2888 17:03:46 0.344095 0.050772 BFGS: 2889 17:03:46 0.341771 0.050741 BFGS: 2890 17:03:47 0.339456 0.050709 BFGS: 2891 17:03:47 0.337149 0.050677 BFGS: 2892 17:03:47 0.334850 0.050644 BFGS: 2893 17:03:47 0.332559 0.050611 BFGS: 2894 17:03:47 0.330277 0.050578 BFGS: 2895 17:03:47 0.328002 0.050544 BFGS: 2896 17:03:47 0.325735 0.050509 BFGS: 2897 17:03:47 0.323477 0.050474 BFGS: 2898 17:03:47 0.321226 0.050438 BFGS: 2899 17:03:47 0.318983 0.050401 BFGS: 2900 17:03:47 0.316749 0.050364 BFGS: 2901 17:03:47 0.314522 0.050326 BFGS: 2902 17:03:47 0.312303 0.050288 BFGS: 2903 17:03:47 0.310091 0.050248 BFGS: 2904 17:03:47 0.307888 0.050209 BFGS: 2905 17:03:47 0.305693 0.050168 BFGS: 2906 17:03:47 0.303505 0.050127 BFGS: 2907 17:03:47 0.301325 0.050084 BFGS: 2908 17:03:47 0.299153 0.050042 BFGS: 2909 17:03:47 0.296989 0.049985 BFGS: 2910 17:03:48 0.294831 0.049912 BFGS: 2911 17:03:48 0.292681 0.049839 BFGS: 2912 17:03:48 0.290537 0.049764 BFGS: 2913 17:03:48 0.288401 0.049689 BFGS: 2914 17:03:48 0.286272 0.049612 BFGS: 2915 17:03:48 0.284149 0.049534 BFGS: 2916 17:03:48 0.282034 0.049456 BFGS: 2917 17:03:48 0.279926 0.049376 BFGS: 2918 17:03:48 0.277825 0.049295 BFGS: 2919 17:03:48 0.275731 0.049214 BFGS: 2920 17:03:48 0.273644 0.049131 BFGS: 2921 17:03:48 0.271565 0.049047 BFGS: 2922 17:03:48 0.269492 0.048962 BFGS: 2923 17:03:48 0.267426 0.048877 BFGS: 2924 17:03:48 0.265367 0.048790 BFGS: 2925 17:03:48 0.263316 0.048702 BFGS: 2926 17:03:49 0.261271 0.048613 BFGS: 2927 17:03:49 0.259234 0.048523 BFGS: 2928 17:03:49 0.257203 0.048432 BFGS: 2929 17:03:49 0.255180 0.048340 BFGS: 2930 17:03:49 0.253163 0.048247 BFGS: 2931 17:03:49 0.251154 0.048153 BFGS: 2932 17:03:49 0.249152 0.048057 BFGS: 2933 17:03:49 0.247156 0.047961 BFGS: 2934 17:03:49 0.245168 0.047864 BFGS: 2935 17:03:49 0.243187 0.047765 BFGS: 2936 17:03:49 0.241213 0.047666 BFGS: 2937 17:03:49 0.239246 0.047566 BFGS: 2938 17:03:49 0.237286 0.047464 BFGS: 2939 17:03:49 0.235334 0.047361 BFGS: 2940 17:03:49 0.233388 0.047258 BFGS: 2941 17:03:49 0.231450 0.047153 BFGS: 2942 17:03:49 0.229518 0.047047 BFGS: 2943 17:03:49 0.227594 0.046940 BFGS: 2944 17:03:49 0.225677 0.046832 BFGS: 2945 17:03:49 0.223767 0.046723 BFGS: 2946 17:03:49 0.221864 0.046613 BFGS: 2947 17:03:50 0.219968 0.046502 BFGS: 2948 17:03:50 0.218079 0.046390 BFGS: 2949 17:03:50 0.216198 0.046277 BFGS: 2950 17:03:50 0.214323 0.046162 BFGS: 2951 17:03:50 0.212456 0.046047 BFGS: 2952 17:03:50 0.210596 0.045931 BFGS: 2953 17:03:50 0.208744 0.045813 BFGS: 2954 17:03:50 0.206898 0.045695 BFGS: 2955 17:03:50 0.205060 0.045575 BFGS: 2956 17:03:50 0.203229 0.045454 BFGS: 2957 17:03:50 0.201405 0.045333 BFGS: 2958 17:03:50 0.199588 0.045210 BFGS: 2959 17:03:50 0.197779 0.045086 BFGS: 2960 17:03:50 0.195977 0.044961 BFGS: 2961 17:03:50 0.194182 0.044835 BFGS: 2962 17:03:50 0.192395 0.044708 BFGS: 2963 17:03:50 0.190614 0.044580 BFGS: 2964 17:03:50 0.188842 0.044451 BFGS: 2965 17:03:50 0.187076 0.044321 BFGS: 2966 17:03:50 0.185318 0.044190 BFGS: 2967 17:03:50 0.183567 0.044058 BFGS: 2968 17:03:50 0.181823 0.043924 BFGS: 2969 17:03:50 0.180087 0.043790 BFGS: 2970 17:03:50 0.178358 0.043655 BFGS: 2971 17:03:50 0.176637 0.043518 BFGS: 2972 17:03:51 0.174923 0.043381 BFGS: 2973 17:03:51 0.173217 0.043242 BFGS: 2974 17:03:51 0.171517 0.043103 BFGS: 2975 17:03:51 0.169826 0.042962 BFGS: 2976 17:03:51 0.168142 0.042820 BFGS: 2977 17:03:51 0.166465 0.042678 BFGS: 2978 17:03:51 0.164796 0.042534 BFGS: 2979 17:03:51 0.163134 0.042389 BFGS: 2980 17:03:51 0.161480 0.042244 BFGS: 2981 17:03:51 0.159833 0.042097 BFGS: 2982 17:03:51 0.158194 0.041949 BFGS: 2983 17:03:51 0.156562 0.041800 BFGS: 2984 17:03:51 0.154938 0.041650 BFGS: 2985 17:03:51 0.153322 0.041500 BFGS: 2986 17:03:51 0.151713 0.041348 BFGS: 2987 17:03:51 0.150111 0.041195 BFGS: 2988 17:03:51 0.148518 0.041041 BFGS: 2989 17:03:51 0.146932 0.040886 BFGS: 2990 17:03:51 0.145353 0.040730 BFGS: 2991 17:03:51 0.143783 0.040573 BFGS: 2992 17:03:51 0.142220 0.040415 BFGS: 2993 17:03:51 0.140664 0.040256 BFGS: 2994 17:03:51 0.139117 0.040096 BFGS: 2995 17:03:51 0.137577 0.039935 BFGS: 2996 17:03:51 0.136045 0.039773 BFGS: 2997 17:03:52 0.134520 0.039610 BFGS: 2998 17:03:52 0.133004 0.039447 BFGS: 2999 17:03:52 0.131495 0.039282 BFGS: 3000 17:03:52 0.129994 0.039116 BFGS: 3001 17:03:52 0.128501 0.038949 BFGS: 3002 17:03:52 0.127015 0.038781 BFGS: 3003 17:03:52 0.125538 0.038612 BFGS: 3004 17:03:52 0.124068 0.038442 BFGS: 3005 17:03:52 0.122606 0.038271 BFGS: 3006 17:03:52 0.121152 0.038100 BFGS: 3007 17:03:52 0.119706 0.037927 BFGS: 3008 17:03:52 0.118268 0.037753 BFGS: 3009 17:03:52 0.116838 0.037579 BFGS: 3010 17:03:52 0.115416 0.037403 BFGS: 3011 17:03:52 0.114002 0.037226 BFGS: 3012 17:03:52 0.112595 0.037049 BFGS: 3013 17:03:52 0.111197 0.036870 BFGS: 3014 17:03:52 0.109807 0.036691 BFGS: 3015 17:03:52 0.108424 0.036510 BFGS: 3016 17:03:52 0.107050 0.036329 BFGS: 3017 17:03:52 0.105684 0.036146 BFGS: 3018 17:03:52 0.104326 0.035963 BFGS: 3019 17:03:52 0.102976 0.035779 BFGS: 3020 17:03:52 0.101634 0.035594 BFGS: 3021 17:03:52 0.100300 0.035408 BFGS: 3022 17:03:52 0.098975 0.035221 BFGS: 3023 17:03:52 0.097657 0.035033 BFGS: 3024 17:03:52 0.096348 0.034844 BFGS: 3025 17:03:53 0.095046 0.034654 BFGS: 3026 17:03:53 0.093753 0.034463 BFGS: 3027 17:03:53 0.092469 0.034272 BFGS: 3028 17:03:53 0.091192 0.034079 BFGS: 3029 17:03:53 0.089924 0.033886 BFGS: 3030 17:03:53 0.088664 0.033691 BFGS: 3031 17:03:53 0.087412 0.033496 BFGS: 3032 17:03:53 0.086168 0.033300 BFGS: 3033 17:03:53 0.084933 0.033102 BFGS: 3034 17:03:53 0.083706 0.032904 BFGS: 3035 17:03:53 0.082487 0.032706 BFGS: 3036 17:03:53 0.081277 0.032506 BFGS: 3037 17:03:53 0.080075 0.032305 BFGS: 3038 17:03:53 0.078882 0.032103 BFGS: 3039 17:03:53 0.077697 0.031901 BFGS: 3040 17:03:53 0.076520 0.031697 BFGS: 3041 17:03:53 0.075352 0.031493 BFGS: 3042 17:03:53 0.074192 0.031288 BFGS: 3043 17:03:53 0.073040 0.031082 BFGS: 3044 17:03:53 0.071897 0.030875 BFGS: 3045 17:03:53 0.070763 0.030667 BFGS: 3046 17:03:53 0.069637 0.030459 BFGS: 3047 17:03:53 0.068519 0.030249 BFGS: 3048 17:03:53 0.067410 0.030039 BFGS: 3049 17:03:54 0.066310 0.029828 BFGS: 3050 17:03:54 0.065218 0.029616 BFGS: 3051 17:03:54 0.064134 0.029403 BFGS: 3052 17:03:54 0.063059 0.029189 BFGS: 3053 17:03:54 0.061993 0.028974 BFGS: 3054 17:03:54 0.060936 0.028759 BFGS: 3055 17:03:54 0.059887 0.028542 BFGS: 3056 17:03:54 0.058846 0.028325 BFGS: 3057 17:03:54 0.057815 0.028107 BFGS: 3058 17:03:54 0.056792 0.027888 BFGS: 3059 17:03:54 0.055777 0.027669 BFGS: 3060 17:03:54 0.054771 0.027448 BFGS: 3061 17:03:54 0.053775 0.027227 BFGS: 3062 17:03:54 0.052786 0.027005 BFGS: 3063 17:03:54 0.051807 0.026782 BFGS: 3064 17:03:54 0.050836 0.026558 BFGS: 3065 17:03:54 0.049874 0.026334 BFGS: 3066 17:03:54 0.048921 0.026108 BFGS: 3067 17:03:54 0.047976 0.025882 BFGS: 3068 17:03:54 0.047041 0.025655 BFGS: 3069 17:03:54 0.046114 0.025427 BFGS: 3070 17:03:54 0.045196 0.025199 BFGS: 3071 17:03:55 0.044287 0.024969 BFGS: 3072 17:03:55 0.043386 0.024739 BFGS: 3073 17:03:55 0.042495 0.024508 BFGS: 3074 17:03:55 0.041612 0.024276 BFGS: 3075 17:03:55 0.040739 0.024044 BFGS: 3076 17:03:55 0.039874 0.023810 BFGS: 3077 17:03:55 0.039018 0.023576 BFGS: 3078 17:03:55 0.038171 0.023333 BFGS: 3079 17:03:55 0.037333 0.023088 BFGS: 3080 17:03:55 0.036504 0.022842 BFGS: 3081 17:03:55 0.035685 0.022596 BFGS: 3082 17:03:55 0.034874 0.022350 BFGS: 3083 17:03:55 0.034072 0.022103 BFGS: 3084 17:03:55 0.033279 0.021855 BFGS: 3085 17:03:55 0.032495 0.021607 BFGS: 3086 17:03:55 0.031721 0.021359 BFGS: 3087 17:03:55 0.030955 0.021110 BFGS: 3088 17:03:56 0.030199 0.020860 BFGS: 3089 17:03:56 0.029451 0.020611 BFGS: 3090 17:03:56 0.028713 0.020360 BFGS: 3091 17:03:56 0.027984 0.020109 BFGS: 3092 17:03:56 0.027264 0.019858 BFGS: 3093 17:03:56 0.026553 0.019606 BFGS: 3094 17:03:56 0.025851 0.019354 BFGS: 3095 17:03:56 0.025159 0.019102 BFGS: 3096 17:03:56 0.024475 0.018848 BFGS: 3097 17:03:56 0.023801 0.018595 BFGS: 3098 17:03:56 0.023136 0.018341 BFGS: 3099 17:03:56 0.022480 0.018086 BFGS: 3100 17:03:56 0.021834 0.017831 BFGS: 3101 17:03:56 0.021196 0.017576 BFGS: 3102 17:03:56 0.020568 0.017320 BFGS: 3103 17:03:56 0.019949 0.017063 BFGS: 3104 17:03:57 0.019340 0.016806 BFGS: 3105 17:03:57 0.018739 0.016549 BFGS: 3106 17:03:57 0.018148 0.016291 BFGS: 3107 17:03:57 0.017567 0.016033 BFGS: 3108 17:03:57 0.016994 0.015774 BFGS: 3109 17:03:57 0.016431 0.015515 BFGS: 3110 17:03:57 0.015877 0.015255 BFGS: 3111 17:03:57 0.015333 0.014995 BFGS: 3112 17:03:57 0.014797 0.014734 BFGS: 3113 17:03:57 0.014272 0.014473 BFGS: 3114 17:03:57 0.013755 0.014212 BFGS: 3115 17:03:57 0.013248 0.013950 BFGS: 3116 17:03:57 0.012750 0.013687 BFGS: 3117 17:03:57 0.012262 0.013425 BFGS: 3118 17:03:57 0.011783 0.013161 BFGS: 3119 17:03:57 0.011313 0.012898 BFGS: 3120 17:03:57 0.010853 0.012633 BFGS: 3121 17:03:57 0.010403 0.012369 BFGS: 3122 17:03:57 0.009961 0.012104 BFGS: 3123 17:03:57 0.009530 0.011838 BFGS: 3124 17:03:57 0.009107 0.011572 BFGS: 3125 17:03:57 0.008694 0.011306 BFGS: 3126 17:03:57 0.008291 0.011039 BFGS: 3127 17:03:57 0.007897 0.010772 BFGS: 3128 17:03:57 0.007512 0.010505 BFGS: 3129 17:03:58 0.007137 0.010237 BFGS: 3130 17:03:58 0.006772 0.009968 BFGS: 3131 17:03:58 0.006416 0.009700 BFGS: 3132 17:03:58 0.006069 0.009430 BFGS: 3133 17:03:58 0.005733 0.009161 BFGS: 3134 17:03:58 0.005405 0.008891 BFGS: 3135 17:03:58 0.005087 0.008621 BFGS: 3136 17:03:58 0.004779 0.008350 BFGS: 3137 17:03:58 0.004480 0.008079 BFGS: 3138 17:03:58 0.004191 0.007807 BFGS: 3139 17:03:58 0.003912 0.007535 BFGS: 3140 17:03:58 0.003642 0.007263 BFGS: 3141 17:03:58 0.003381 0.006991 BFGS: 3142 17:03:58 0.003131 0.006718 BFGS: 3143 17:03:58 0.002889 0.006445 BFGS: 3144 17:03:58 0.002658 0.006171 BFGS: 3145 17:03:58 0.002436 0.005898 BFGS: 3146 17:03:58 0.002224 0.005672 BFGS: 3147 17:03:58 0.002021 0.005502 BFGS: 3148 17:03:58 0.001828 0.005330 BFGS: 3149 17:03:58 0.001645 0.005156 BFGS: 3150 17:03:59 0.001471 0.004981 BFGS: 3151 17:03:59 0.001307 0.004803 BFGS: 3152 17:03:59 0.001153 0.004624 BFGS: 3153 17:03:59 0.001008 0.004442 BFGS: 3154 17:03:59 0.000874 0.004258 BFGS: 3155 17:03:59 0.000748 0.004072 BFGS: 3156 17:03:59 0.000633 0.003883 BFGS: 3157 17:03:59 0.000527 0.003692 BFGS: 3158 17:03:59 0.000431 0.003498 BFGS: 3159 17:03:59 0.000345 0.003300 BFGS: 3160 17:03:59 0.000268 0.003100 BFGS: 3161 17:03:59 0.000201 0.002895 BFGS: 3162 17:03:59 0.000144 0.002686 BFGS: 3163 17:03:59 0.000097 0.002472 BFGS: 3164 17:03:59 0.000059 0.002252 BFGS: 3165 17:03:59 0.000032 0.002025 BFGS: 3166 17:03:59 0.000013 0.001786 BFGS: 3167 17:03:59 0.000005 0.001529 BFGS: 3168 17:03:59 0.000004 0.001389 BFGS: 3169 17:03:59 0.000003 0.001247 BFGS: 3170 17:04:00 0.000001 0.000831 BFGS: 3171 17:04:00 0.000000 0.000415 BFGS: 3172 17:04:00 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] [5.25220574e-35 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 1.07507798e-36] [7.47594996e-01 1.38122874e-16 5.00000000e-01] [7.52405004e-01 5.00000000e-01 1.24355019e-36] [2.47594996e-01 5.00000000e-01 5.00000000e-01] [7.47594996e-01 1.38122874e-16 0.00000000e+00] [2.52405004e-01 1.38122874e-16 5.00000000e-01] [2.47594996e-01 5.00000000e-01 0.00000000e+00] [7.52405004e-01 5.00000000e-01 5.00000000e-01] [7.56150516e-38 7.98272925e-01 4.17634103e-01] [0.00000000e+00 2.01727075e-01 9.17634103e-01] [1.90875774e-37 7.98272925e-01 8.23658970e-02] [1.64562752e-37 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] [1.23062793e-37 5.97025849e-01 6.00065214e-01] [8.11474228e-38 4.02974151e-01 1.00065214e-01] [6.23620416e-39 5.97025849e-01 8.99934786e-01] [7.43408341e-38 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([[43.26382821413646, -1.6820701430632572e-36, 0.0], [4.359651013233398e-37, 33.39921436051918, 0.0], [0.0, 0.0, 27.275049328914484]]) 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