element(s): ['Si'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8496', '1.6527431', '0.56294015'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.56294015]] spacegroup = 194 cell = [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]] ========================================= Step Time Energy fmax BFGS: 0 15:31:54 -163.260257 37.2222 BFGS: 1 15:31:54 -161.259252 35.2940 BFGS: 2 15:31:54 -159.320731 33.4968 BFGS: 3 15:31:54 -157.441768 30.7540 BFGS: 4 15:31:54 -155.626232 29.2121 BFGS: 5 15:31:54 -153.868447 27.7728 BFGS: 6 15:31:54 -152.165359 26.4274 BFGS: 7 15:31:54 -150.514390 25.1687 BFGS: 8 15:31:54 -148.913212 23.9911 BFGS: 9 15:31:54 -147.360305 22.8883 BFGS: 10 15:31:54 -145.853894 21.8548 BFGS: 11 15:31:54 -144.392528 20.8858 BFGS: 12 15:31:54 -142.974715 19.9767 BFGS: 13 15:31:54 -141.599140 19.1234 BFGS: 14 15:31:54 -140.264543 18.3221 BFGS: 15 15:31:54 -138.969581 17.5692 BFGS: 16 15:31:54 -137.712997 16.5820 BFGS: 17 15:31:54 -136.498300 15.9261 BFGS: 18 15:31:54 -135.320233 15.3093 BFGS: 19 15:31:54 -134.177614 14.7292 BFGS: 20 15:31:54 -133.069446 14.1833 BFGS: 21 15:31:54 -131.994704 13.6695 BFGS: 22 15:31:54 -130.952463 13.1855 BFGS: 23 15:31:54 -129.941782 12.7296 BFGS: 24 15:31:54 -128.961633 12.3000 BFGS: 25 15:31:54 -128.011233 12.1167 BFGS: 26 15:31:54 -127.083882 11.5098 BFGS: 27 15:31:54 -126.190345 11.1491 BFGS: 28 15:31:55 -125.323927 10.8085 BFGS: 29 15:31:55 -124.483792 10.4866 BFGS: 30 15:31:55 -123.669292 10.1818 BFGS: 31 15:31:55 -122.879345 9.8939 BFGS: 32 15:31:55 -122.113305 9.6214 BFGS: 33 15:31:55 -121.370448 9.3631 BFGS: 34 15:31:55 -120.650029 9.1183 BFGS: 35 15:31:55 -119.951297 8.4402 BFGS: 36 15:31:55 -119.291694 8.2227 BFGS: 37 15:31:55 -118.652614 8.0163 BFGS: 38 15:31:55 -118.033505 7.8203 BFGS: 39 15:31:55 -117.433750 7.6337 BFGS: 40 15:31:55 -116.852706 7.4559 BFGS: 41 15:31:55 -116.289752 7.2862 BFGS: 42 15:31:55 -115.744216 7.1243 BFGS: 43 15:31:55 -115.215508 6.9694 BFGS: 44 15:31:55 -114.702995 6.8211 BFGS: 45 15:31:55 -114.205866 7.1500 BFGS: 46 15:31:55 -113.649366 6.5246 BFGS: 47 15:31:55 -113.134250 6.8541 BFGS: 48 15:31:55 -112.564951 6.2269 BFGS: 49 15:31:55 -112.038789 6.0832 BFGS: 50 15:31:55 -111.526639 5.9456 BFGS: 51 15:31:55 -111.028097 5.8134 BFGS: 52 15:31:55 -110.542775 5.6864 BFGS: 53 15:31:55 -110.070183 5.7958 BFGS: 54 15:31:55 -109.582640 5.4420 BFGS: 55 15:31:55 -109.122861 5.3258 BFGS: 56 15:31:55 -108.674835 5.2137 BFGS: 57 15:31:55 -108.237832 5.1059 BFGS: 58 15:31:55 -107.811673 5.0018 BFGS: 59 15:31:55 -107.395977 4.9013 BFGS: 60 15:31:55 -106.990542 5.0031 BFGS: 61 15:31:55 -106.570182 4.7065 BFGS: 62 15:31:55 -106.174522 4.6131 BFGS: 63 15:31:55 -105.788061 4.5229 BFGS: 64 15:31:55 -105.410514 4.4355 BFGS: 65 15:31:55 -105.041619 4.3508 BFGS: 66 15:31:55 -104.681055 4.2686 BFGS: 67 15:31:55 -104.328684 4.3581 BFGS: 68 15:31:55 -103.962885 4.1084 BFGS: 69 15:31:55 -103.618918 4.1923 BFGS: 70 15:31:55 -103.261932 3.8918 BFGS: 71 15:31:55 -102.931455 3.8202 BFGS: 72 15:31:55 -102.607890 3.7509 BFGS: 73 15:31:55 -102.290765 3.6837 BFGS: 74 15:31:55 -101.980075 3.6182 BFGS: 75 15:31:55 -101.675609 3.5544 BFGS: 76 15:31:55 -101.377114 3.4921 BFGS: 77 15:31:55 -101.084424 3.4313 BFGS: 78 15:31:55 -100.797353 3.3718 BFGS: 79 15:31:55 -100.515693 3.3137 BFGS: 80 15:31:55 -100.239262 3.2568 BFGS: 81 15:31:55 -99.967895 3.2012 BFGS: 82 15:31:55 -99.701432 3.1467 BFGS: 83 15:31:55 -99.439696 3.0933 BFGS: 84 15:31:55 -99.182518 3.0409 BFGS: 85 15:31:55 -98.929756 2.9896 BFGS: 86 15:31:55 -98.681269 2.9393 BFGS: 87 15:31:55 -98.436916 2.8899 BFGS: 88 15:31:55 -98.196569 2.8415 BFGS: 89 15:31:55 -97.960071 2.7939 BFGS: 90 15:31:55 -97.727516 2.6544 BFGS: 91 15:31:55 -97.507901 2.7016 BFGS: 92 15:31:55 -97.280804 2.5634 BFGS: 93 15:31:55 -97.066971 2.5191 BFGS: 94 15:31:55 -96.856230 2.5695 BFGS: 95 15:31:55 -96.637584 2.4329 BFGS: 96 15:31:55 -96.432082 2.4845 BFGS: 97 15:31:55 -96.218286 2.3490 BFGS: 98 15:31:55 -96.017957 2.3081 BFGS: 99 15:31:55 -95.820474 2.2681 BFGS: 100 15:31:55 -95.625793 2.2288 BFGS: 101 15:31:55 -95.433988 2.1900 BFGS: 102 15:31:55 -95.244654 2.1520 BFGS: 103 15:31:55 -95.057783 2.2086 BFGS: 104 15:31:55 -94.861691 2.0772 BFGS: 105 15:31:55 -94.679272 2.0403 BFGS: 106 15:31:55 -94.499145 2.0044 BFGS: 107 15:31:55 -94.320944 1.8473 BFGS: 108 15:31:55 -94.160652 1.8122 BFGS: 109 15:31:55 -94.002556 1.7780 BFGS: 110 15:31:55 -93.846636 1.7444 BFGS: 111 15:31:55 -93.693149 1.8355 BFGS: 112 15:31:55 -93.525670 1.6781 BFGS: 113 15:31:55 -93.377029 1.6454 BFGS: 114 15:31:55 -93.230277 1.6135 BFGS: 115 15:31:55 -93.085666 1.7085 BFGS: 116 15:31:55 -92.926418 1.5507 BFGS: 117 15:31:55 -92.786987 1.6470 BFGS: 118 15:31:55 -92.631986 1.4892 BFGS: 119 15:31:55 -92.497534 1.5871 BFGS: 120 15:31:55 -92.346863 1.4294 BFGS: 121 15:31:55 -92.217094 1.4002 BFGS: 122 15:31:55 -92.088794 1.3717 BFGS: 123 15:31:55 -91.961948 1.3436 BFGS: 124 15:31:55 -91.836536 1.3159 BFGS: 125 15:31:55 -91.712502 1.2886 BFGS: 126 15:31:55 -91.589802 1.2615 BFGS: 127 15:31:55 -91.468398 1.2348 BFGS: 128 15:31:55 -91.348244 1.2084 BFGS: 129 15:31:55 -91.229298 1.1823 BFGS: 130 15:31:55 -91.111517 1.1565 BFGS: 131 15:31:55 -90.994871 1.1310 BFGS: 132 15:31:55 -90.879310 1.1058 BFGS: 133 15:31:55 -90.764802 1.0809 BFGS: 134 15:31:55 -90.651316 1.0563 BFGS: 135 15:31:55 -90.538815 1.0320 BFGS: 136 15:31:55 -90.427256 1.0079 BFGS: 137 15:31:55 -90.316615 0.9841 BFGS: 138 15:31:55 -90.206860 0.9605 BFGS: 139 15:31:55 -90.097959 0.9373 BFGS: 140 15:31:55 -89.989883 0.9143 BFGS: 141 15:31:55 -89.882601 0.8915 BFGS: 142 15:31:55 -89.776084 0.8690 BFGS: 143 15:31:55 -89.670307 0.8468 BFGS: 144 15:31:55 -89.565896 0.7437 BFGS: 145 15:31:55 -89.476043 0.7214 BFGS: 146 15:31:55 -89.387045 0.6996 BFGS: 147 15:31:55 -89.298934 0.6781 BFGS: 148 15:31:55 -89.211701 0.6568 BFGS: 149 15:31:55 -89.125327 0.6357 BFGS: 150 15:31:55 -89.039787 0.6149 BFGS: 151 15:31:55 -88.955061 0.5943 BFGS: 152 15:31:55 -88.871147 0.5739 BFGS: 153 15:31:55 -88.788020 0.5537 BFGS: 154 15:31:55 -88.705655 0.5337 BFGS: 155 15:31:55 -88.624051 0.5140 BFGS: 156 15:31:55 -88.543351 0.4941 BFGS: 157 15:31:55 -88.463229 0.4748 BFGS: 158 15:31:55 -88.383829 0.4556 BFGS: 159 15:31:55 -88.305124 0.4367 BFGS: 160 15:31:55 -88.227129 0.4179 BFGS: 161 15:31:55 -88.149823 0.3994 BFGS: 162 15:31:55 -88.073207 0.3810 BFGS: 163 15:31:55 -87.997263 0.3695 BFGS: 164 15:31:55 -87.922005 0.3634 BFGS: 165 15:31:55 -87.847419 0.3569 BFGS: 166 15:31:55 -87.773521 0.3502 BFGS: 167 15:31:55 -87.700288 0.3431 BFGS: 168 15:31:55 -87.627755 0.3358 BFGS: 169 15:31:55 -87.555911 0.3281 BFGS: 170 15:31:55 -87.484778 0.3202 BFGS: 171 15:31:55 -87.414371 0.3119 BFGS: 172 15:31:55 -87.344702 0.3033 BFGS: 173 15:31:55 -87.275812 0.2944 BFGS: 174 15:31:55 -87.207726 0.2851 BFGS: 175 15:31:55 -87.140479 0.2755 BFGS: 176 15:31:55 -87.074134 0.2656 BFGS: 177 15:31:55 -87.008755 0.2554 BFGS: 178 15:31:55 -86.944424 0.2447 BFGS: 179 15:31:55 -86.881238 0.2337 BFGS: 180 15:31:55 -86.819345 0.2223 BFGS: 181 15:31:55 -86.758925 0.2104 BFGS: 182 15:31:55 -86.698574 0.3995 BFGS: 183 15:31:55 -86.690887 0.3856 BFGS: 184 15:31:55 -86.693481 0.3674 BFGS: 185 15:31:55 -86.713103 0.3464 BFGS: 186 15:31:55 -86.758033 0.3215 BFGS: 187 15:31:55 -86.844465 0.2901 BFGS: 188 15:31:55 -87.012222 0.2461 BFGS: 189 15:31:55 -87.380796 0.1728 BFGS: 190 15:31:55 -87.871444 0.1498 BFGS: 191 15:31:55 -88.063979 0.1353 BFGS: 192 15:31:55 -88.242766 0.1203 BFGS: 193 15:31:55 -88.415180 0.1052 BFGS: 194 15:31:55 -88.407889 0.0866 BFGS: 195 15:31:55 -88.444966 0.1257 BFGS: 196 15:31:55 -88.499221 0.1393 BFGS: 197 15:31:55 -88.566898 0.1506 BFGS: 198 15:31:55 -88.655337 0.0653 BFGS: 199 15:31:55 -88.612704 0.0746 BFGS: 200 15:31:56 -88.534193 0.1415 BFGS: 201 15:31:56 -88.579803 0.1465 BFGS: 202 15:31:56 -88.679499 0.0718 BFGS: 203 15:31:56 -88.633676 0.0785 BFGS: 204 15:31:56 -88.540818 0.1401 BFGS: 205 15:31:56 -88.595775 0.1443 BFGS: 206 15:31:56 -88.704999 0.0757 BFGS: 207 15:31:56 -88.655259 0.0810 BFGS: 208 15:31:56 -88.551618 0.1394 BFGS: 209 15:31:56 -88.612823 0.1427 BFGS: 210 15:31:56 -88.730569 0.0788 BFGS: 211 15:31:56 -88.676822 0.0831 BFGS: 212 15:31:56 -88.564104 0.1388 BFGS: 213 15:31:56 -88.630160 0.1413 BFGS: 214 15:31:56 -88.755643 0.0815 BFGS: 215 15:31:56 -88.697983 0.0850 BFGS: 216 15:31:56 -88.577229 0.1382 BFGS: 217 15:31:56 -88.647350 0.1400 BFGS: 218 15:31:56 -88.779929 0.0841 BFGS: 219 15:31:56 -88.718503 0.0869 BFGS: 220 15:31:56 -88.590429 0.1375 BFGS: 221 15:31:56 -88.664110 0.1386 BFGS: 222 15:31:56 -88.803298 0.0865 BFGS: 223 15:31:56 -88.738253 0.0887 BFGS: 224 15:31:56 -88.603370 0.1367 BFGS: 225 15:31:56 -88.680268 0.1373 BFGS: 226 15:31:56 -88.825679 0.0889 BFGS: 227 15:31:56 -88.757141 0.0905 BFGS: 228 15:31:56 -88.615850 0.1360 BFGS: 229 15:31:56 -88.695715 0.1360 BFGS: 230 15:31:56 -88.847012 0.0913 BFGS: 231 15:31:56 -88.775114 0.0923 BFGS: 232 15:31:56 -88.627732 0.1352 BFGS: 233 15:31:56 -88.712183 0.0930 BFGS: 234 15:31:56 -88.676754 0.1349 BFGS: 235 15:31:56 -88.696218 0.1347 BFGS: 236 15:31:56 -88.859446 0.1150 BFGS: 237 15:31:56 -88.776709 0.0946 BFGS: 238 15:31:56 -88.616258 0.1352 BFGS: 239 15:31:56 -88.707546 0.1337 BFGS: 240 15:31:56 -88.875961 0.1169 BFGS: 241 15:31:56 -88.790063 0.0960 BFGS: 242 15:31:56 -88.624347 0.1347 BFGS: 243 15:31:56 -88.718062 0.1328 BFGS: 244 15:31:56 -88.891526 0.1187 BFGS: 245 15:31:56 -88.802499 0.1173 BFGS: 246 15:31:56 -88.630444 0.1344 BFGS: 247 15:31:56 -88.720158 0.1321 BFGS: 248 15:31:56 -88.899226 0.1204 BFGS: 249 15:31:56 -88.807483 0.1184 BFGS: 250 15:31:56 -88.629380 0.1343 BFGS: 251 15:31:56 -88.722332 0.1316 BFGS: 252 15:31:56 -88.906784 0.1219 BFGS: 253 15:31:56 -88.812345 0.1194 BFGS: 254 15:31:56 -88.628535 0.1343 BFGS: 255 15:31:56 -88.724482 0.1312 BFGS: 256 15:31:56 -88.914116 0.1232 BFGS: 257 15:31:56 -88.817019 0.1202 BFGS: 258 15:31:56 -88.627786 0.1343 BFGS: 259 15:31:56 -88.726537 0.1308 BFGS: 260 15:31:56 -88.921249 0.1887 BFGS: 261 15:31:56 -88.803627 0.1203 BFGS: 262 15:31:56 -88.612345 0.1350 BFGS: 263 15:31:56 -88.713412 0.1311 BFGS: 264 15:31:56 -88.912029 0.1248 BFGS: 265 15:31:56 -88.811514 0.1845 BFGS: 266 15:31:56 -88.544990 0.1446 BFGS: 267 15:31:56 -88.660749 0.1372 BFGS: 268 15:31:56 -88.929563 0.1296 BFGS: 269 15:31:56 -88.795903 0.1202 BFGS: 270 15:31:56 -88.529052 0.1462 BFGS: 271 15:31:56 -88.673398 0.1362 BFGS: 272 15:31:56 -88.943804 0.1312 BFGS: 273 15:31:56 -88.808189 0.1214 BFGS: 274 15:31:56 -88.539414 0.1454 BFGS: 275 15:31:56 -88.683795 0.1353 BFGS: 276 15:31:56 -88.956217 0.1325 BFGS: 277 15:31:56 -88.818591 0.1224 BFGS: 278 15:31:56 -88.547754 0.1448 BFGS: 279 15:31:56 -88.692409 0.1345 BFGS: 280 15:31:56 -88.966837 0.1337 BFGS: 281 15:31:56 -88.827344 0.1233 BFGS: 282 15:31:56 -88.554466 0.1442 BFGS: 283 15:31:56 -88.699523 0.1338 BFGS: 284 15:31:56 -88.975917 0.1348 BFGS: 285 15:31:56 -88.834704 0.1242 BFGS: 286 15:31:56 -88.559814 0.1438 BFGS: 287 15:31:56 -88.705373 0.1332 BFGS: 288 15:31:56 -88.983689 0.1357 BFGS: 289 15:31:56 -88.840886 0.1249 BFGS: 290 15:31:56 -88.564019 0.1434 BFGS: 291 15:31:56 -88.710158 0.1327 BFGS: 292 15:31:56 -88.990354 0.1365 BFGS: 293 15:31:56 -88.846151 0.1890 BFGS: 294 15:31:56 -88.508580 0.1514 BFGS: 295 15:31:56 -88.655933 0.1390 BFGS: 296 15:31:56 -88.996412 0.1395 BFGS: 297 15:31:56 -88.823889 0.1237 BFGS: 298 15:31:56 -88.487078 0.1535 BFGS: 299 15:31:56 -88.670008 0.1377 BFGS: 300 15:31:56 -89.010043 0.1411 BFGS: 301 15:31:56 -88.836201 0.1250 BFGS: 302 15:31:56 -88.499396 0.1523 BFGS: 303 15:31:56 -88.680959 0.1365 BFGS: 304 15:31:56 -89.020915 0.1423 BFGS: 305 15:31:56 -88.845891 0.1261 BFGS: 306 15:31:56 -88.508983 0.1513 BFGS: 307 15:31:56 -88.689530 0.1356 BFGS: 308 15:31:56 -89.029456 0.1433 BFGS: 309 15:31:56 -88.853486 0.1270 BFGS: 310 15:31:56 -88.516463 0.1505 BFGS: 311 15:31:56 -88.696231 0.1349 BFGS: 312 15:31:56 -89.036223 0.2079 BFGS: 313 15:31:56 -88.829420 0.1249 BFGS: 314 15:31:56 -88.514276 0.1506 BFGS: 315 15:31:56 -88.683772 0.1359 BFGS: 316 15:31:56 -89.023117 0.1430 BFGS: 317 15:31:56 -88.848153 0.1902 BFGS: 318 15:31:56 -88.461046 0.1579 BFGS: 319 15:31:56 -88.632964 0.1419 BFGS: 320 15:31:56 -89.023026 0.1448 BFGS: 321 15:31:56 -88.824881 0.1246 BFGS: 322 15:31:56 -88.439556 0.1600 BFGS: 323 15:31:56 -88.651809 0.1399 BFGS: 324 15:31:56 -89.040058 0.1467 BFGS: 325 15:31:56 -88.840622 0.1897 BFGS: 326 15:31:56 -88.412802 0.1645 BFGS: 327 15:31:56 -88.606656 0.1453 BFGS: 328 15:31:56 -89.037988 0.1479 BFGS: 329 15:31:56 -88.819417 0.1242 BFGS: 330 15:31:56 -88.394243 0.1663 BFGS: 331 15:31:56 -88.632133 0.1426 BFGS: 332 15:31:56 -89.060393 0.1505 BFGS: 333 15:31:56 -88.839985 0.1266 BFGS: 334 15:31:56 -88.417225 0.1638 BFGS: 335 15:31:56 -88.650687 0.1405 BFGS: 336 15:31:56 -89.076231 0.1522 BFGS: 337 15:31:56 -88.854800 0.1283 BFGS: 338 15:31:56 -88.434342 0.1619 BFGS: 339 15:31:56 -88.664279 0.1390 BFGS: 340 15:31:56 -89.087270 0.1534 BFGS: 341 15:31:56 -88.865446 0.1295 BFGS: 342 15:31:56 -88.447220 0.1604 BFGS: 343 15:31:56 -88.674275 0.1379 BFGS: 344 15:31:56 -89.094836 0.1543 BFGS: 345 15:31:56 -88.873068 0.1304 BFGS: 346 15:31:56 -88.457014 0.1592 BFGS: 347 15:31:56 -88.681661 0.1371 BFGS: 348 15:31:56 -89.099890 0.1548 BFGS: 349 15:31:56 -88.878493 0.1311 BFGS: 350 15:31:56 -88.464557 0.1583 BFGS: 351 15:31:56 -88.687146 0.1364 BFGS: 352 15:31:56 -89.103132 0.1551 BFGS: 353 15:31:56 -88.882320 0.1315 BFGS: 354 15:31:56 -88.470447 0.1576 BFGS: 355 15:31:56 -88.691240 0.1359 BFGS: 356 15:31:56 -89.105064 0.1553 BFGS: 357 15:31:56 -88.884986 0.1319 BFGS: 358 15:31:56 -88.475118 0.1570 BFGS: 359 15:31:56 -88.694316 0.1355 BFGS: 360 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-88.424567 0.1634 BFGS: 9671 15:32:52 -88.631426 0.1419 BFGS: 9672 15:32:52 -89.098298 0.1577 BFGS: 9673 15:32:52 -88.854018 0.1300 BFGS: 9674 15:32:52 -88.389805 0.1669 BFGS: 9675 15:32:52 -88.646545 0.1403 BFGS: 9676 15:32:52 -89.113406 0.2228 BFGS: 9677 15:32:52 -88.828072 0.1271 BFGS: 9678 15:32:52 -88.436556 0.1621 BFGS: 9679 15:32:52 -88.652403 0.1397 BFGS: 9680 15:32:52 -89.118987 0.1600 BFGS: 9681 15:32:52 -88.871670 0.1320 BFGS: 9682 15:32:52 -88.407733 0.1651 BFGS: 9683 15:32:52 -88.661594 0.1388 BFGS: 9684 15:32:52 -89.128041 0.1611 BFGS: 9685 15:32:52 -88.879396 0.1328 BFGS: 9686 15:32:52 -88.415607 0.1642 BFGS: 9687 15:32:52 -88.668191 0.1381 BFGS: 9688 15:32:52 -89.134478 0.1618 BFGS: 9689 15:32:52 -88.885001 0.1967 BFGS: 9690 15:32:52 -88.419413 0.1639 BFGS: 9691 15:32:52 -88.627215 0.1424 BFGS: 9692 15:32:52 -89.094842 0.1573 BFGS: 9693 15:32:52 -88.850752 0.1296 BFGS: 9694 15:32:52 -88.385793 0.1674 BFGS: 9695 15:32:52 -88.643509 0.1407 BFGS: 9696 15:32:52 -89.111053 0.1592 BFGS: 9697 15:32:52 -88.864594 0.1944 BFGS: 9698 15:32:52 -88.397706 0.1662 BFGS: 9699 15:32:52 -88.608761 0.1443 BFGS: 9700 15:32:52 -89.077744 0.1554 BFGS: 9701 15:32:52 -88.835676 0.1279 BFGS: 9702 15:32:52 -88.369369 0.1691 BFGS: 9703 15:32:52 -88.630260 0.1421 BFGS: 9704 15:32:52 -89.099215 0.1578 BFGS: 9705 15:32:52 -88.853849 0.1300 BFGS: 9706 15:32:52 -88.387578 0.1673 BFGS: 9707 15:32:52 -88.645651 0.1405 BFGS: 9708 15:32:52 -89.114595 0.2230 BFGS: 9709 15:32:52 -88.827984 0.1270 BFGS: 9710 15:32:52 -88.435482 0.1623 BFGS: 9711 15:32:52 -88.651970 0.1398 BFGS: 9712 15:32:52 -89.120638 0.1603 BFGS: 9713 15:32:52 -88.872104 0.1320 BFGS: 9714 15:32:52 -88.406109 0.1653 BFGS: 9715 15:32:52 -88.661197 0.1388 BFGS: 9716 15:32:52 -89.129726 0.1613 BFGS: 9717 15:32:52 -88.879854 0.1329 BFGS: 9718 15:32:52 -88.414009 0.1645 BFGS: 9719 15:32:52 -88.667809 0.1381 BFGS: 9720 15:32:52 -89.136174 0.1621 BFGS: 9721 15:32:52 -88.885383 0.1335 BFGS: 9722 15:32:52 -88.419710 0.1639 BFGS: 9723 15:32:52 -88.672552 0.1376 BFGS: 9724 15:32:52 -89.140735 0.1626 BFGS: 9725 15:32:52 -88.889328 0.1340 BFGS: 9726 15:32:52 -88.423842 0.1635 BFGS: 9727 15:32:52 -88.675961 0.1373 BFGS: 9728 15:32:52 -89.143948 0.1629 BFGS: 9729 15:32:52 -88.892138 0.1343 BFGS: 9730 15:32:52 -88.426851 0.1631 BFGS: 9731 15:32:52 -88.678415 0.1370 BFGS: 9732 15:32:52 -89.146197 0.1632 BFGS: 9733 15:32:52 -88.894138 0.1345 BFGS: 9734 15:32:52 -88.429057 0.1629 BFGS: 9735 15:32:52 -88.680186 0.1368 BFGS: 9736 15:32:52 -89.147757 0.1633 BFGS: 9737 15:32:52 -88.895559 0.1347 BFGS: 9738 15:32:52 -88.430689 0.1627 BFGS: 9739 15:32:52 -88.681470 0.1367 BFGS: 9740 15:32:52 -89.148824 0.1635 BFGS: 9741 15:32:52 -88.896565 0.1348 BFGS: 9742 15:32:52 -88.431911 0.1626 BFGS: 9743 15:32:52 -88.682405 0.1366 BFGS: 9744 15:32:52 -89.149540 0.1635 BFGS: 9745 15:32:52 -88.897275 0.1348 BFGS: 9746 15:32:52 -88.432838 0.1625 BFGS: 9747 15:32:52 -88.683089 0.1365 BFGS: 9748 15:32:52 -89.150003 0.1636 BFGS: 9749 15:32:52 -88.897773 0.1349 BFGS: 9750 15:32:52 -88.433556 0.1624 BFGS: 9751 15:32:52 -88.683595 0.1365 BFGS: 9752 15:32:52 -89.150286 0.1636 BFGS: 9753 15:32:52 -88.898119 0.1349 BFGS: 9754 15:32:52 -88.434122 0.1624 BFGS: 9755 15:32:52 -88.683972 0.1364 BFGS: 9756 15:32:52 -89.150525 0.2270 BFGS: 9757 15:32:52 -88.860712 0.1307 BFGS: 9758 15:32:52 -88.455205 0.1602 BFGS: 9759 15:32:52 -88.675134 0.1373 BFGS: 9760 15:32:52 -89.141272 0.1625 BFGS: 9761 15:32:52 -88.890748 0.1341 BFGS: 9762 15:32:52 -88.427284 0.1630 BFGS: 9763 15:32:52 -88.677934 0.1370 BFGS: 9764 15:32:52 -89.143875 0.1628 BFGS: 9765 15:32:52 -88.893127 0.1976 BFGS: 9766 15:32:52 -88.427924 0.1630 BFGS: 9767 15:32:52 -88.634512 0.1416 BFGS: 9768 15:32:52 -89.101733 0.1581 BFGS: 9769 15:32:52 -88.856778 0.1303 BFGS: 9770 15:32:52 -88.392218 0.1667 BFGS: 9771 15:32:52 -88.648766 0.1401 BFGS: 9772 15:32:52 -89.115887 0.1597 BFGS: 9773 15:32:52 -88.868809 0.1316 BFGS: 9774 15:32:52 -88.404340 0.1655 BFGS: 9775 15:32:52 -88.658985 0.1391 BFGS: 9776 15:32:52 -89.125977 0.1608 BFGS: 9777 15:32:52 -88.877488 0.1958 BFGS: 9778 15:32:52 -88.411193 0.1648 BFGS: 9779 15:32:52 -88.620317 0.1431 BFGS: 9780 15:32:52 -89.088675 0.1566 BFGS: 9781 15:32:52 -88.845212 0.1290 BFGS: 9782 15:32:52 -88.379530 0.1681 BFGS: 9783 15:32:52 -88.638565 0.1412 BFGS: 9784 15:32:52 -89.106860 0.1587 BFGS: 9785 15:32:52 -88.860628 0.1307 BFGS: 9786 15:32:52 -88.395005 0.1665 BFGS: 9787 15:32:52 -88.651637 0.1399 BFGS: 9788 15:32:52 -89.119821 0.1602 BFGS: 9789 15:32:52 -88.871648 0.1319 BFGS: 9790 15:32:52 -88.406130 0.1653 BFGS: 9791 15:32:52 -88.660999 0.1389 BFGS: 9792 15:32:52 -89.129047 0.1612 BFGS: 9793 15:32:52 -88.879594 0.1961 BFGS: 9794 15:32:52 -88.412274 0.1648 BFGS: 9795 15:32:52 -88.621677 0.1430 BFGS: 9796 15:32:52 -89.091067 0.1569 BFGS: 9797 15:32:52 -88.846771 0.1291 BFGS: 9798 15:32:52 -88.380071 0.1681 BFGS: 9799 15:32:52 -88.639517 0.1411 BFGS: 9800 15:32:52 -89.108839 0.1589 BFGS: 9801 15:32:52 -88.861915 0.1941 BFGS: 9802 15:32:52 -88.393298 0.1668 BFGS: 9803 15:32:52 -88.605622 0.1447 BFGS: 9804 15:32:52 -89.076361 0.1553 BFGS: 9805 15:32:52 -88.833734 0.1277 BFGS: 9806 15:32:52 -88.365687 0.1696 BFGS: 9807 15:32:52 -88.628006 0.1424 BFGS: 9808 15:32:52 -89.098725 0.1578 BFGS: 9809 15:32:52 -88.852643 0.1298 BFGS: 9810 15:32:52 -88.384629 0.1677 BFGS: 9811 15:32:52 -88.644005 0.1407 BFGS: 9812 15:32:52 -89.114719 0.2230 BFGS: 9813 15:32:52 -88.827223 0.1901 BFGS: 9814 15:32:52 -88.359658 0.1702 BFGS: 9815 15:32:52 -88.575794 0.1478 BFGS: 9816 15:32:52 -89.045543 0.1517 BFGS: 9817 15:32:52 -88.808124 0.1248 BFGS: 9818 15:32:52 -88.341016 0.1721 BFGS: 9819 15:32:52 -88.606682 0.1446 BFGS: 9820 15:32:52 -89.076504 0.1553 BFGS: 9821 15:32:52 -88.834258 0.1277 BFGS: 9822 15:32:52 -88.367118 0.1694 BFGS: 9823 15:32:53 -88.628767 0.1423 BFGS: 9824 15:32:53 -89.098569 0.1578 BFGS: 9825 15:32:53 -88.852922 0.1298 BFGS: 9826 15:32:53 -88.385813 0.1675 BFGS: 9827 15:32:53 -88.644565 0.1406 BFGS: 9828 15:32:53 -89.114278 0.1596 BFGS: 9829 15:32:53 -88.866330 0.1946 BFGS: 9830 15:32:53 -88.397340 0.1664 BFGS: 9831 15:32:53 -88.609300 0.1443 BFGS: 9832 15:32:53 -89.080482 0.2191 BFGS: 9833 15:32:53 -88.796992 0.1235 BFGS: 9834 15:32:53 -88.416856 0.1643 BFGS: 9835 15:32:53 -88.629862 0.1422 BFGS: 9836 15:32:53 -89.100906 0.1581 BFGS: 9837 15:32:53 -88.854413 0.1932 BFGS: 9838 15:32:53 -88.384099 0.1678 BFGS: 9839 15:32:53 -88.598278 0.1455 BFGS: 9840 15:32:53 -89.070828 0.2180 BFGS: 9841 15:32:53 -88.787836 0.1225 BFGS: 9842 15:32:53 -88.410990 0.1650 BFGS: 9843 15:32:53 -88.623167 0.1429 BFGS: 9844 15:32:53 -89.095624 0.1575 BFGS: 9845 15:32:53 -88.849226 0.1294 BFGS: 9846 15:32:53 -88.379494 0.1682 BFGS: 9847 15:32:53 -88.640483 0.1411 BFGS: 9848 15:32:53 -89.112863 0.1595 BFGS: 9849 15:32:53 -88.863824 0.1311 BFGS: 9850 15:32:53 -88.394162 0.1667 BFGS: 9851 15:32:53 -88.652844 0.1398 BFGS: 9852 15:32:53 -89.125103 0.1609 BFGS: 9853 15:32:53 -88.874216 0.1323 BFGS: 9854 15:32:53 -88.404675 0.1656 BFGS: 9855 15:32:53 -88.661666 0.1389 BFGS: 9856 15:32:53 -89.133778 0.1619 BFGS: 9857 15:32:53 -88.881609 0.1331 BFGS: 9858 15:32:53 -88.412225 0.1648 BFGS: 9859 15:32:53 -88.667968 0.1382 BFGS: 9860 15:32:53 -89.139911 0.1626 BFGS: 9861 15:32:53 -88.886867 0.1337 BFGS: 9862 15:32:53 -88.417661 0.1643 BFGS: 9863 15:32:53 -88.672478 0.1377 BFGS: 9864 15:32:53 -89.144232 0.1631 BFGS: 9865 15:32:53 -88.890605 0.1341 BFGS: 9866 15:32:53 -88.421592 0.1638 BFGS: 9867 15:32:53 -88.675709 0.1374 BFGS: 9868 15:32:53 -89.147262 0.1634 BFGS: 9869 15:32:53 -88.893260 0.1344 BFGS: 9870 15:32:53 -88.424450 0.1635 BFGS: 9871 15:32:53 -88.678029 0.1371 BFGS: 9872 15:32:53 -89.149373 0.1637 BFGS: 9873 15:32:53 -88.895225 0.1979 BFGS: 9874 15:32:53 -88.424746 0.1636 BFGS: 9875 15:32:53 -88.633837 0.1418 BFGS: 9876 15:32:53 -89.106378 0.1588 BFGS: 9877 15:32:53 -88.858276 0.1305 BFGS: 9878 15:32:53 -88.388458 0.1673 BFGS: 9879 15:32:53 -88.648104 0.1403 BFGS: 9880 15:32:53 -89.120541 0.1604 BFGS: 9881 15:32:53 -88.870371 0.1950 BFGS: 9882 15:32:53 -88.398725 0.1663 BFGS: 9883 15:32:53 -88.611590 0.1442 BFGS: 9884 15:32:53 -89.085367 0.1564 BFGS: 9885 15:32:53 -88.839977 0.1284 BFGS: 9886 15:32:53 -88.368937 0.1694 BFGS: 9887 15:32:53 -88.632205 0.1420 BFGS: 9888 15:32:53 -89.105936 0.1587 BFGS: 9889 15:32:53 -88.857360 0.1303 BFGS: 9890 15:32:53 -88.386369 0.1676 BFGS: 9891 15:32:53 -88.646901 0.1404 BFGS: 9892 15:32:53 -89.120529 0.1604 BFGS: 9893 15:32:53 -88.869730 0.1317 BFGS: 9894 15:32:53 -88.398833 0.1663 BFGS: 9895 15:32:53 -88.657381 0.1393 BFGS: 9896 15:32:53 -89.130956 0.2250 BFGS: 9897 15:32:53 -88.839758 0.1284 BFGS: 9898 15:32:53 -88.439851 0.1620 BFGS: 9899 15:32:53 -88.659330 0.1391 BFGS: 9900 15:32:53 -89.132588 0.1618 BFGS: 9901 15:32:53 -88.880075 0.1329 BFGS: 9902 15:32:53 -88.409556 0.1652 BFGS: 9903 15:32:53 -88.666254 0.1384 BFGS: 9904 15:32:53 -89.139348 0.1626 BFGS: 9905 15:32:53 -88.885857 0.1336 BFGS: 9906 15:32:53 -88.415511 0.1645 BFGS: 9907 15:32:53 -88.671200 0.1379 BFGS: 9908 15:32:53 -89.144109 0.1631 BFGS: 9909 15:32:53 -88.889964 0.1340 BFGS: 9910 15:32:53 -88.419808 0.1641 BFGS: 9911 15:32:53 -88.674740 0.1375 BFGS: 9912 15:32:53 -89.147450 0.1635 BFGS: 9913 15:32:53 -88.892878 0.1344 BFGS: 9914 15:32:53 -88.422925 0.1638 BFGS: 9915 15:32:53 -88.677278 0.1372 BFGS: 9916 15:32:53 -89.149779 0.1637 BFGS: 9917 15:32:53 -88.894944 0.1346 BFGS: 9918 15:32:53 -88.425200 0.1635 BFGS: 9919 15:32:53 -88.679102 0.1370 BFGS: 9920 15:32:53 -89.151388 0.1639 BFGS: 9921 15:32:53 -88.896405 0.1348 BFGS: 9922 15:32:53 -88.426877 0.1633 BFGS: 9923 15:32:53 -88.680419 0.1369 BFGS: 9924 15:32:53 -89.152484 0.1640 BFGS: 9925 15:32:53 -88.897517 0.1981 BFGS: 9926 15:32:53 -88.426348 0.1634 BFGS: 9927 15:32:53 -88.635515 0.1416 BFGS: 9928 15:32:53 -89.108748 0.1590 BFGS: 9929 15:32:53 -88.859968 0.1306 BFGS: 9930 15:32:53 -88.389466 0.1673 BFGS: 9931 15:32:53 -88.649288 0.1402 BFGS: 9932 15:32:53 -89.122412 0.1606 BFGS: 9933 15:32:53 -88.871557 0.1319 BFGS: 9934 15:32:53 -88.401159 0.1660 BFGS: 9935 15:32:53 -88.659113 0.1392 BFGS: 9936 15:32:53 -89.132098 0.1617 BFGS: 9937 15:32:53 -88.879794 0.1329 BFGS: 9938 15:32:53 -88.409545 0.1652 BFGS: 9939 15:32:53 -88.666123 0.1384 BFGS: 9940 15:32:53 -89.138946 0.1625 BFGS: 9941 15:32:53 -88.885651 0.1335 BFGS: 9942 15:32:53 -88.415573 0.1645 BFGS: 9943 15:32:53 -88.671133 0.1379 BFGS: 9944 15:32:53 -89.143856 0.2264 BFGS: 9945 15:32:53 -88.851487 0.1297 BFGS: 9946 15:32:53 -88.446878 0.1613 BFGS: 9947 15:32:53 -88.667605 0.1382 BFGS: 9948 15:32:53 -89.140042 0.2260 BFGS: 9949 15:32:53 -88.848395 0.1925 BFGS: 9950 15:32:53 -88.379147 0.1683 BFGS: 9951 15:32:53 -88.593520 0.1460 BFGS: 9952 15:32:53 -89.064929 0.1540 BFGS: 9953 15:32:53 -88.823776 0.1265 BFGS: 9954 15:32:53 -88.355046 0.1707 BFGS: 9955 15:32:53 -88.619344 0.1433 BFGS: 9956 15:32:53 -89.090778 0.1569 BFGS: 9957 15:32:53 -88.845600 0.1290 BFGS: 9958 15:32:53 -88.376877 0.1685 BFGS: 9959 15:32:53 -88.637790 0.1414 BFGS: 9960 15:32:53 -89.109162 0.1590 BFGS: 9961 15:32:53 -88.861163 0.1308 BFGS: 9962 15:32:53 -88.392497 0.1669 BFGS: 9963 15:32:53 -88.650967 0.1400 BFGS: 9964 15:32:53 -89.122229 0.1605 BFGS: 9965 15:32:53 -88.872257 0.1320 BFGS: 9966 15:32:53 -88.403697 0.1657 BFGS: 9967 15:32:53 -88.660381 0.1390 BFGS: 9968 15:32:53 -89.131505 0.1616 BFGS: 9969 15:32:53 -88.880155 0.1329 BFGS: 9970 15:32:53 -88.411743 0.1649 BFGS: 9971 15:32:53 -88.667109 0.1383 BFGS: 9972 15:32:53 -89.138073 0.1623 BFGS: 9973 15:32:53 -88.885779 0.1336 BFGS: 9974 15:32:53 -88.417537 0.1642 BFGS: 9975 15:32:53 -88.671926 0.1378 BFGS: 9976 15:32:53 -89.142709 0.1629 BFGS: 9977 15:32:53 -88.889781 0.1340 BFGS: 9978 15:32:53 -88.421725 0.1638 BFGS: 9979 15:32:53 -88.675380 0.1374 BFGS: 9980 15:32:53 -89.145968 0.1632 BFGS: 9981 15:32:53 -88.892627 0.1343 BFGS: 9982 15:32:53 -88.424768 0.1635 BFGS: 9983 15:32:53 -88.677860 0.1371 BFGS: 9984 15:32:53 -89.148245 0.1635 BFGS: 9985 15:32:53 -88.894648 0.1346 BFGS: 9986 15:32:53 -88.426994 0.1632 BFGS: 9987 15:32:53 -88.679646 0.1369 BFGS: 9988 15:32:53 -89.149821 0.1637 BFGS: 9989 15:32:53 -88.896080 0.1347 BFGS: 9990 15:32:53 -88.428637 0.1631 BFGS: 9991 15:32:53 -88.680938 0.1368 BFGS: 9992 15:32:53 -89.150897 0.1638 BFGS: 9993 15:32:54 -88.897092 0.1348 BFGS: 9994 15:32:54 -88.429863 0.1629 BFGS: 9995 15:32:54 -88.681876 0.1367 BFGS: 9996 15:32:54 -89.151616 0.1638 BFGS: 9997 15:32:54 -88.897804 0.1349 BFGS: 9998 15:32:54 -88.430792 0.1628 BFGS: 9999 15:32:54 -88.682561 0.1366 BFGS: 10000 15:32:54 -89.152081 0.1639 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.284761085023939e-05 eV/Angstrom Maximum stress component: 0.001627081563526082 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.62324141] [0.66666666 0.33333334 0.12324141] [0.66666666 0.33333334 0.37675859] [0.33333333 0.66666667 0.87675859]] cellpar = Cell([[5.836605413021728, 1.4065715484987225e-16, -1.2662253510575786e-34], [-2.918302706510864, 5.054648559542583, -7.061855575997128e-34], [-1.350285742419769e-34, -3.078303345622016e-33, 20.70557653336778]]) forces = [[ 2.25303253e-23 -2.22992389e-23 -2.28476109e-05] [ 2.25303253e-23 -2.22992389e-23 -2.28476109e-05] [ 2.25303253e-23 -2.85379873e-39 2.28476109e-05] [ 2.25303253e-23 -2.85379873e-39 2.28476109e-05]] stress = [-1.62708156e-03 -1.62708156e-03 -1.46895282e-03 -2.30595094e-35 -7.86926471e-36 3.14122560e-19] energy per atom = -22.28802023815566 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0