element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 16:39:17 3237.008864 77.630679 BFGS: 1 16:39:17 3225.272328 77.277151 BFGS: 2 16:39:17 3213.599901 76.926940 BFGS: 3 16:39:17 3201.988411 76.577908 BFGS: 4 16:39:17 3190.435637 76.230044 BFGS: 5 16:39:17 3178.940005 75.883339 BFGS: 6 16:39:17 3167.500361 75.537782 BFGS: 7 16:39:17 3156.115824 75.193367 BFGS: 8 16:39:17 3144.785581 74.853021 BFGS: 9 16:39:18 3133.507568 74.516685 BFGS: 10 16:39:18 3122.280559 74.181731 BFGS: 11 16:39:18 3111.104276 73.849007 BFGS: 12 16:39:18 3099.978525 73.517361 BFGS: 13 16:39:18 3088.903044 73.186790 BFGS: 14 16:39:18 3077.877550 72.859269 BFGS: 15 16:39:18 3066.901684 72.535997 BFGS: 16 16:39:18 3055.975555 72.213765 BFGS: 17 16:39:18 3045.098839 71.892567 BFGS: 18 16:39:18 3034.271259 71.572951 BFGS: 19 16:39:18 3023.492397 71.257191 BFGS: 20 16:39:18 3012.762393 70.944195 BFGS: 21 16:39:18 3002.081508 70.635561 BFGS: 22 16:39:18 2991.447502 70.330309 BFGS: 23 16:39:18 2980.859231 70.026028 BFGS: 24 16:39:18 2970.316586 69.722715 BFGS: 25 16:39:18 2959.819461 69.420365 BFGS: 26 16:39:18 2949.367751 69.118974 BFGS: 27 16:39:19 2938.961351 68.818538 BFGS: 28 16:39:19 2928.600119 68.520152 BFGS: 29 16:39:19 2918.283264 68.224442 BFGS: 30 16:39:20 2908.010099 67.929666 BFGS: 31 16:39:20 2897.780640 67.635821 BFGS: 32 16:39:20 2887.594877 67.342901 BFGS: 33 16:39:20 2877.452778 67.050904 BFGS: 34 16:39:21 2867.354299 66.759826 BFGS: 35 16:39:21 2857.299381 66.469661 BFGS: 36 16:39:22 2847.287958 66.180407 BFGS: 37 16:39:22 2837.319953 65.892060 BFGS: 38 16:39:22 2827.395283 65.604616 BFGS: 39 16:39:22 2817.513862 65.318071 BFGS: 40 16:39:22 2807.675526 65.033967 BFGS: 41 16:39:22 2797.880755 64.751312 BFGS: 42 16:39:22 2788.129628 64.470332 BFGS: 43 16:39:22 2778.421581 64.194028 BFGS: 44 16:39:22 2768.756930 63.918850 BFGS: 45 16:39:22 2759.135514 63.644552 BFGS: 46 16:39:23 2749.557077 63.371127 BFGS: 47 16:39:23 2740.021365 63.098569 BFGS: 48 16:39:23 2730.528125 62.826873 BFGS: 49 16:39:23 2721.077116 62.556034 BFGS: 50 16:39:23 2711.668101 62.286046 BFGS: 51 16:39:23 2702.300857 62.016906 BFGS: 52 16:39:23 2692.975166 61.748609 BFGS: 53 16:39:23 2683.690821 61.481149 BFGS: 54 16:39:24 2674.447621 61.214524 BFGS: 55 16:39:24 2665.245374 60.948728 BFGS: 56 16:39:24 2656.083894 60.683759 BFGS: 57 16:39:24 2646.963000 60.419611 BFGS: 58 16:39:24 2637.882519 60.156280 BFGS: 59 16:39:25 2628.842281 59.893764 BFGS: 60 16:39:25 2619.842122 59.632059 BFGS: 61 16:39:25 2610.881881 59.371159 BFGS: 62 16:39:25 2601.961403 59.111063 BFGS: 63 16:39:25 2593.080533 58.851766 BFGS: 64 16:39:25 2584.239123 58.593265 BFGS: 65 16:39:25 2575.437025 58.335556 BFGS: 66 16:39:25 2566.674095 58.078636 BFGS: 67 16:39:25 2557.950191 57.822502 BFGS: 68 16:39:25 2549.265159 57.567881 BFGS: 69 16:39:26 2540.618411 57.315804 BFGS: 70 16:39:26 2532.009326 57.064488 BFGS: 71 16:39:26 2523.437855 56.813931 BFGS: 72 16:39:26 2514.903876 56.565544 BFGS: 73 16:39:26 2506.406492 56.319043 BFGS: 74 16:39:26 2497.945076 56.075488 BFGS: 75 16:39:26 2489.519495 55.832829 BFGS: 76 16:39:26 2481.129774 55.590897 BFGS: 77 16:39:26 2472.775914 55.349689 BFGS: 78 16:39:26 2464.457900 55.109204 BFGS: 79 16:39:26 2456.175658 54.870288 BFGS: 80 16:39:26 2447.928988 54.633912 BFGS: 81 16:39:26 2439.717221 54.399259 BFGS: 82 16:39:27 2431.540031 54.165616 BFGS: 83 16:39:27 2423.397341 53.934473 BFGS: 84 16:39:27 2415.289847 53.704024 BFGS: 85 16:39:27 2407.217314 53.474266 BFGS: 86 16:39:27 2399.179560 53.245194 BFGS: 87 16:39:27 2391.176421 53.017254 BFGS: 88 16:39:28 2383.207507 52.790773 BFGS: 89 16:39:28 2375.272485 52.564964 BFGS: 90 16:39:28 2367.371306 52.339825 BFGS: 91 16:39:28 2359.503910 52.115353 BFGS: 92 16:39:29 2351.670230 51.891545 BFGS: 93 16:39:29 2343.870193 51.668400 BFGS: 94 16:39:29 2336.103720 51.445914 BFGS: 95 16:39:29 2328.370733 51.224086 BFGS: 96 16:39:29 2320.671039 51.006019 BFGS: 97 16:39:30 2313.004355 50.791915 BFGS: 98 16:39:30 2305.371000 50.579735 BFGS: 99 16:39:30 2297.770530 50.371441 BFGS: 100 16:39:30 2290.202979 50.163821 BFGS: 101 16:39:30 2282.667942 49.960052 BFGS: 102 16:39:30 2275.163845 49.764715 BFGS: 103 16:39:30 2267.689725 49.572295 BFGS: 104 16:39:30 2260.244451 49.381508 BFGS: 105 16:39:30 2252.827712 49.191812 BFGS: 106 16:39:30 2245.439513 49.002670 BFGS: 107 16:39:30 2238.079796 48.814080 BFGS: 108 16:39:30 2230.748491 48.626040 BFGS: 109 16:39:31 2223.445524 48.438548 BFGS: 110 16:39:31 2216.170819 48.251603 BFGS: 111 16:39:31 2208.924296 48.065201 BFGS: 112 16:39:31 2201.705876 47.879341 BFGS: 113 16:39:31 2194.515477 47.694022 BFGS: 114 16:39:31 2187.353020 47.509240 BFGS: 115 16:39:31 2180.218423 47.324994 BFGS: 116 16:39:31 2173.111605 47.141282 BFGS: 117 16:39:31 2166.032487 46.958102 BFGS: 118 16:39:31 2158.980987 46.775451 BFGS: 119 16:39:31 2151.956992 46.594840 BFGS: 120 16:39:31 2144.959558 46.418491 BFGS: 121 16:39:31 2137.987817 46.243732 BFGS: 122 16:39:31 2131.042018 46.070415 BFGS: 123 16:39:32 2124.122470 45.897598 BFGS: 124 16:39:32 2117.229087 45.725278 BFGS: 125 16:39:32 2110.361780 45.553454 BFGS: 126 16:39:32 2103.520466 45.382123 BFGS: 127 16:39:32 2096.705059 45.211283 BFGS: 128 16:39:32 2089.915475 45.040933 BFGS: 129 16:39:32 2083.151634 44.871070 BFGS: 130 16:39:32 2076.413452 44.701694 BFGS: 131 16:39:32 2069.700851 44.532802 BFGS: 132 16:39:32 2063.013619 44.366338 BFGS: 133 16:39:32 2056.351832 44.200502 BFGS: 134 16:39:32 2049.715382 44.035641 BFGS: 135 16:39:32 2043.104156 43.871254 BFGS: 136 16:39:32 2036.518038 43.707339 BFGS: 137 16:39:32 2029.956922 43.543893 BFGS: 138 16:39:32 2023.420706 43.380916 BFGS: 139 16:39:32 2016.909290 43.218404 BFGS: 140 16:39:32 2010.422580 43.056356 BFGS: 141 16:39:33 2003.960484 42.894769 BFGS: 142 16:39:33 1997.522912 42.733642 BFGS: 143 16:39:33 1991.109778 42.572973 BFGS: 144 16:39:33 1984.720997 42.412760 BFGS: 145 16:39:33 1978.356485 42.253002 BFGS: 146 16:39:33 1972.016161 42.093695 BFGS: 147 16:39:33 1965.699945 41.934839 BFGS: 148 16:39:33 1959.407758 41.776431 BFGS: 149 16:39:33 1953.139523 41.618471 BFGS: 150 16:39:33 1946.895163 41.460955 BFGS: 151 16:39:33 1940.674602 41.303883 BFGS: 152 16:39:33 1934.477767 41.147252 BFGS: 153 16:39:33 1928.304584 40.991061 BFGS: 154 16:39:33 1922.154981 40.835308 BFGS: 155 16:39:33 1916.028884 40.679991 BFGS: 156 16:39:34 1909.926223 40.525109 BFGS: 157 16:39:34 1903.846927 40.370660 BFGS: 158 16:39:34 1897.790886 40.217684 BFGS: 159 16:39:34 1891.757638 40.066679 BFGS: 160 16:39:34 1885.746693 39.917643 BFGS: 161 16:39:34 1879.757819 39.769034 BFGS: 162 16:39:34 1873.790917 39.620849 BFGS: 163 16:39:34 1867.845901 39.473328 BFGS: 164 16:39:34 1861.922503 39.327040 BFGS: 165 16:39:34 1856.020351 39.181167 BFGS: 166 16:39:34 1850.139441 39.035707 BFGS: 167 16:39:34 1844.279763 38.890657 BFGS: 168 16:39:34 1838.441304 38.746017 BFGS: 169 16:39:34 1832.624044 38.601782 BFGS: 170 16:39:34 1826.827963 38.457952 BFGS: 171 16:39:34 1821.053000 38.315535 BFGS: 172 16:39:34 1815.298932 38.174380 BFGS: 173 16:39:34 1809.565739 38.033614 BFGS: 174 16:39:35 1803.853438 37.893234 BFGS: 175 16:39:35 1798.162031 37.753239 BFGS: 176 16:39:35 1792.491388 37.615367 BFGS: 177 16:39:35 1786.841720 37.477981 BFGS: 178 16:39:35 1781.212949 37.340970 BFGS: 179 16:39:35 1775.604983 37.204333 BFGS: 180 16:39:35 1770.017740 37.068097 BFGS: 181 16:39:35 1764.451073 36.933172 BFGS: 182 16:39:35 1758.904856 36.798614 BFGS: 183 16:39:35 1753.379028 36.664423 BFGS: 184 16:39:35 1747.873525 36.530598 BFGS: 185 16:39:35 1742.388288 36.397136 BFGS: 186 16:39:35 1736.923245 36.264565 BFGS: 187 16:39:35 1731.478259 36.133691 BFGS: 188 16:39:35 1726.053463 36.003178 BFGS: 189 16:39:35 1720.648753 35.873025 BFGS: 190 16:39:35 1715.264029 35.743229 BFGS: 191 16:39:36 1709.899195 35.613788 BFGS: 192 16:39:36 1704.554160 35.484700 BFGS: 193 16:39:36 1699.228840 35.355965 BFGS: 194 16:39:36 1693.923151 35.227579 BFGS: 195 16:39:36 1688.637015 35.099542 BFGS: 196 16:39:36 1683.370356 34.971853 BFGS: 197 16:39:36 1678.123044 34.845704 BFGS: 198 16:39:36 1672.894910 34.720575 BFGS: 199 16:39:36 1667.685922 34.595789 BFGS: 200 16:39:36 1662.496007 34.471346 BFGS: 201 16:39:36 1657.325089 34.347241 BFGS: 202 16:39:36 1652.173095 34.223474 BFGS: 203 16:39:36 1647.039952 34.100043 BFGS: 204 16:39:36 1641.925586 33.976945 BFGS: 205 16:39:36 1636.829928 33.854180 BFGS: 206 16:39:36 1631.752910 33.731745 BFGS: 207 16:39:36 1626.694464 33.609640 BFGS: 208 16:39:37 1621.654526 33.487861 BFGS: 209 16:39:37 1616.633033 33.366410 BFGS: 210 16:39:37 1611.629922 33.245283 BFGS: 211 16:39:37 1606.645096 33.125442 BFGS: 212 16:39:37 1601.678401 33.006739 BFGS: 213 16:39:37 1596.729830 32.888359 BFGS: 214 16:39:37 1591.799320 32.770302 BFGS: 215 16:39:37 1586.886807 32.652564 BFGS: 216 16:39:37 1581.992228 32.535145 BFGS: 217 16:39:37 1577.115522 32.418044 BFGS: 218 16:39:37 1572.256627 32.301258 BFGS: 219 16:39:37 1567.415482 32.184787 BFGS: 220 16:39:37 1562.592027 32.068629 BFGS: 221 16:39:37 1557.786203 31.952782 BFGS: 222 16:39:37 1552.997952 31.837246 BFGS: 223 16:39:37 1548.227214 31.722019 BFGS: 224 16:39:38 1543.473934 31.607099 BFGS: 225 16:39:38 1538.738055 31.492485 BFGS: 226 16:39:38 1534.019522 31.378176 BFGS: 227 16:39:38 1529.318278 31.264171 BFGS: 228 16:39:38 1524.634270 31.150467 BFGS: 229 16:39:38 1519.967444 31.037065 BFGS: 230 16:39:38 1515.317747 30.923963 BFGS: 231 16:39:38 1510.685126 30.811159 BFGS: 232 16:39:38 1506.069531 30.698652 BFGS: 233 16:39:38 1501.470908 30.586441 BFGS: 234 16:39:38 1496.889208 30.474525 BFGS: 235 16:39:38 1492.324380 30.362902 BFGS: 236 16:39:38 1487.776376 30.251572 BFGS: 237 16:39:38 1483.245144 30.140533 BFGS: 238 16:39:38 1478.730637 30.029785 BFGS: 239 16:39:38 1474.232807 29.919325 BFGS: 240 16:39:38 1469.751606 29.809153 BFGS: 241 16:39:38 1465.286985 29.699330 BFGS: 242 16:39:38 1460.838842 29.590165 BFGS: 243 16:39:38 1456.407015 29.481282 BFGS: 244 16:39:38 1451.991467 29.372679 BFGS: 245 16:39:38 1447.592160 29.264355 BFGS: 246 16:39:38 1443.209059 29.156310 BFGS: 247 16:39:38 1438.842128 29.048543 BFGS: 248 16:39:39 1434.491332 28.941053 BFGS: 249 16:39:39 1430.156634 28.833839 BFGS: 250 16:39:39 1425.837998 28.726901 BFGS: 251 16:39:39 1421.535388 28.620237 BFGS: 252 16:39:39 1417.248681 28.515240 BFGS: 253 16:39:39 1412.977386 28.411523 BFGS: 254 16:39:39 1408.721620 28.308244 BFGS: 255 16:39:39 1404.481418 28.205237 BFGS: 256 16:39:39 1400.256741 28.102499 BFGS: 257 16:39:39 1396.047547 28.000030 BFGS: 258 16:39:39 1391.853792 27.897826 BFGS: 259 16:39:39 1387.675428 27.795885 BFGS: 260 16:39:39 1383.512409 27.694207 BFGS: 261 16:39:39 1379.364688 27.592790 BFGS: 262 16:39:39 1375.232219 27.491632 BFGS: 263 16:39:39 1371.114956 27.390732 BFGS: 264 16:39:39 1367.012853 27.290090 BFGS: 265 16:39:39 1362.925868 27.189703 BFGS: 266 16:39:39 1358.853957 27.089571 BFGS: 267 16:39:39 1354.797077 26.989694 BFGS: 268 16:39:39 1350.755187 26.890069 BFGS: 269 16:39:39 1346.728245 26.790696 BFGS: 270 16:39:39 1342.716212 26.691574 BFGS: 271 16:39:40 1338.719047 26.592702 BFGS: 272 16:39:40 1334.736712 26.494079 BFGS: 273 16:39:40 1330.769166 26.395705 BFGS: 274 16:39:40 1326.816373 26.297578 BFGS: 275 16:39:40 1322.878293 26.199698 BFGS: 276 16:39:40 1318.954888 26.102063 BFGS: 277 16:39:40 1315.046122 26.004674 BFGS: 278 16:39:40 1311.151957 25.907528 BFGS: 279 16:39:40 1307.272355 25.810626 BFGS: 280 16:39:40 1303.407281 25.713966 BFGS: 281 16:39:40 1299.556698 25.617548 BFGS: 282 16:39:40 1295.720569 25.521370 BFGS: 283 16:39:40 1291.898857 25.425433 BFGS: 284 16:39:40 1288.091528 25.329735 BFGS: 285 16:39:40 1284.298516 25.235067 BFGS: 286 16:39:40 1280.519431 25.141442 BFGS: 287 16:39:40 1276.754032 25.048049 BFGS: 288 16:39:40 1273.002299 24.954888 BFGS: 289 16:39:40 1269.264215 24.861957 BFGS: 290 16:39:40 1265.539762 24.769257 BFGS: 291 16:39:40 1261.828805 24.678801 BFGS: 292 16:39:40 1258.130835 24.589721 BFGS: 293 16:39:40 1254.445801 24.500862 BFGS: 294 16:39:40 1250.773606 24.413530 BFGS: 295 16:39:40 1247.113931 24.326720 BFGS: 296 16:39:40 1243.466735 24.240135 BFGS: 297 16:39:40 1239.832018 24.153969 BFGS: 298 16:39:40 1236.209630 24.069432 BFGS: 299 16:39:40 1232.599412 23.985109 BFGS: 300 16:39:40 1229.001390 23.900998 BFGS: 301 16:39:41 1225.415584 23.817097 BFGS: 302 16:39:41 1221.842005 23.733586 BFGS: 303 16:39:41 1218.280521 23.651672 BFGS: 304 16:39:41 1214.731043 23.569963 BFGS: 305 16:39:41 1211.193583 23.488458 BFGS: 306 16:39:41 1207.668052 23.408567 BFGS: 307 16:39:41 1204.154322 23.329054 BFGS: 308 16:39:41 1200.652369 23.249740 BFGS: 309 16:39:41 1197.162164 23.170625 BFGS: 310 16:39:41 1193.683682 23.091708 BFGS: 311 16:39:41 1190.216898 23.012987 BFGS: 312 16:39:41 1186.761790 22.934463 BFGS: 313 16:39:41 1183.318335 22.856133 BFGS: 314 16:39:41 1179.886510 22.777998 BFGS: 315 16:39:41 1176.466293 22.700055 BFGS: 316 16:39:41 1173.057664 22.622305 BFGS: 317 16:39:41 1169.660601 22.544747 BFGS: 318 16:39:41 1166.275082 22.467379 BFGS: 319 16:39:41 1162.901086 22.390202 BFGS: 320 16:39:41 1159.538592 22.313213 BFGS: 321 16:39:41 1156.187578 22.236412 BFGS: 322 16:39:41 1152.848023 22.159800 BFGS: 323 16:39:41 1149.519905 22.083373 BFGS: 324 16:39:41 1146.203202 22.007133 BFGS: 325 16:39:41 1142.897892 21.931078 BFGS: 326 16:39:41 1139.603953 21.855208 BFGS: 327 16:39:41 1136.321363 21.779521 BFGS: 328 16:39:41 1133.050077 21.704947 BFGS: 329 16:39:41 1129.789750 21.632705 BFGS: 330 16:39:41 1126.540260 21.560640 BFGS: 331 16:39:41 1123.301565 21.488753 BFGS: 332 16:39:41 1120.073630 21.417041 BFGS: 333 16:39:41 1116.856424 21.345506 BFGS: 334 16:39:41 1113.649917 21.274145 BFGS: 335 16:39:41 1110.454055 21.203703 BFGS: 336 16:39:41 1107.268776 21.134095 BFGS: 337 16:39:41 1104.094116 21.064654 BFGS: 338 16:39:41 1100.930021 20.995379 BFGS: 339 16:39:41 1097.776445 20.926270 BFGS: 340 16:39:41 1094.633346 20.857326 BFGS: 341 16:39:41 1091.500687 20.788546 BFGS: 342 16:39:41 1088.378433 20.719930 BFGS: 343 16:39:41 1085.266552 20.651476 BFGS: 344 16:39:41 1082.165013 20.583185 BFGS: 345 16:39:42 1079.073787 20.515055 BFGS: 346 16:39:42 1075.992845 20.447087 BFGS: 347 16:39:42 1072.922094 20.380425 BFGS: 348 16:39:42 1069.861340 20.314196 BFGS: 349 16:39:42 1066.810558 20.248123 BFGS: 350 16:39:42 1063.769732 20.182204 BFGS: 351 16:39:42 1060.738845 20.116440 BFGS: 352 16:39:42 1057.717880 20.050830 BFGS: 353 16:39:42 1054.706817 19.985373 BFGS: 354 16:39:42 1051.705635 19.920070 BFGS: 355 16:39:42 1048.714314 19.854919 BFGS: 356 16:39:42 1045.732751 19.791164 BFGS: 357 16:39:42 1042.760817 19.727684 BFGS: 358 16:39:42 1039.798501 19.664354 BFGS: 359 16:39:42 1036.845793 19.601173 BFGS: 360 16:39:42 1033.902676 19.538142 BFGS: 361 16:39:42 1030.969131 19.475258 BFGS: 362 16:39:42 1028.045138 19.412523 BFGS: 363 16:39:42 1025.130675 19.349935 BFGS: 364 16:39:42 1022.225717 19.287493 BFGS: 365 16:39:42 1019.330240 19.225198 BFGS: 366 16:39:42 1016.444221 19.163048 BFGS: 367 16:39:42 1013.567634 19.101044 BFGS: 368 16:39:42 1010.700453 19.039185 BFGS: 369 16:39:42 1007.842654 18.977469 BFGS: 370 16:39:42 1004.994211 18.915898 BFGS: 371 16:39:42 1002.155100 18.854470 BFGS: 372 16:39:42 999.325294 18.793184 BFGS: 373 16:39:42 996.504770 18.732042 BFGS: 374 16:39:42 993.693501 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BFGS: 2537 16:41:00 4.208301 0.143625 BFGS: 2538 16:41:00 4.186795 0.143219 BFGS: 2539 16:41:00 4.165349 0.142813 BFGS: 2540 16:41:00 4.143965 0.142408 BFGS: 2541 16:41:00 4.122642 0.142003 BFGS: 2542 16:41:00 4.101380 0.141598 BFGS: 2543 16:41:00 4.080179 0.141194 BFGS: 2544 16:41:00 4.059039 0.140790 BFGS: 2545 16:41:00 4.037959 0.140386 BFGS: 2546 16:41:00 4.016941 0.139983 BFGS: 2547 16:41:00 3.995983 0.139579 BFGS: 2548 16:41:00 3.975086 0.139177 BFGS: 2549 16:41:00 3.954250 0.138774 BFGS: 2550 16:41:00 3.933474 0.138372 BFGS: 2551 16:41:00 3.912759 0.137970 BFGS: 2552 16:41:00 3.892104 0.137569 BFGS: 2553 16:41:00 3.871510 0.137168 BFGS: 2554 16:41:00 3.850976 0.136767 BFGS: 2555 16:41:00 3.830503 0.136366 BFGS: 2556 16:41:00 3.810090 0.135966 BFGS: 2557 16:41:00 3.789737 0.135566 BFGS: 2558 16:41:00 3.769444 0.135166 BFGS: 2559 16:41:00 3.749212 0.134767 BFGS: 2560 16:41:00 3.729039 0.134368 BFGS: 2561 16:41:00 3.708927 0.133969 BFGS: 2562 16:41:00 3.688875 0.133571 BFGS: 2563 16:41:00 3.668883 0.133173 BFGS: 2564 16:41:00 3.648951 0.132775 BFGS: 2565 16:41:00 3.629078 0.132378 BFGS: 2566 16:41:00 3.609266 0.131981 BFGS: 2567 16:41:00 3.589513 0.131584 BFGS: 2568 16:41:00 3.569820 0.131187 BFGS: 2569 16:41:00 3.550186 0.130791 BFGS: 2570 16:41:00 3.530612 0.130395 BFGS: 2571 16:41:00 3.511098 0.130000 BFGS: 2572 16:41:00 3.491644 0.129604 BFGS: 2573 16:41:00 3.472248 0.129209 BFGS: 2574 16:41:00 3.452913 0.128815 BFGS: 2575 16:41:00 3.433636 0.128420 BFGS: 2576 16:41:00 3.414419 0.128026 BFGS: 2577 16:41:00 3.395261 0.127632 BFGS: 2578 16:41:00 3.376163 0.127239 BFGS: 2579 16:41:01 3.357124 0.126846 BFGS: 2580 16:41:01 3.338143 0.126453 BFGS: 2581 16:41:01 3.319222 0.126061 BFGS: 2582 16:41:01 3.300360 0.125668 BFGS: 2583 16:41:01 3.281557 0.125277 BFGS: 2584 16:41:01 3.262813 0.124885 BFGS: 2585 16:41:01 3.244128 0.124494 BFGS: 2586 16:41:01 3.225501 0.124103 BFGS: 2587 16:41:01 3.206934 0.123712 BFGS: 2588 16:41:01 3.188425 0.123322 BFGS: 2589 16:41:01 3.169975 0.122932 BFGS: 2590 16:41:01 3.151584 0.122542 BFGS: 2591 16:41:01 3.133251 0.122152 BFGS: 2592 16:41:01 3.114976 0.121763 BFGS: 2593 16:41:01 3.096761 0.121374 BFGS: 2594 16:41:01 3.078603 0.120986 BFGS: 2595 16:41:01 3.060505 0.120598 BFGS: 2596 16:41:01 3.042464 0.120210 BFGS: 2597 16:41:01 3.024482 0.119822 BFGS: 2598 16:41:01 3.006558 0.119435 BFGS: 2599 16:41:01 2.988692 0.119048 BFGS: 2600 16:41:01 2.970885 0.118661 BFGS: 2601 16:41:01 2.953136 0.118275 BFGS: 2602 16:41:01 2.935444 0.117888 BFGS: 2603 16:41:01 2.917811 0.117503 BFGS: 2604 16:41:01 2.900236 0.117117 BFGS: 2605 16:41:01 2.882719 0.116732 BFGS: 2606 16:41:01 2.865259 0.116347 BFGS: 2607 16:41:01 2.847858 0.115962 BFGS: 2608 16:41:01 2.830514 0.115578 BFGS: 2609 16:41:01 2.813228 0.115194 BFGS: 2610 16:41:01 2.796000 0.114810 BFGS: 2611 16:41:01 2.778829 0.114427 BFGS: 2612 16:41:01 2.761716 0.114044 BFGS: 2613 16:41:01 2.744661 0.113661 BFGS: 2614 16:41:01 2.727663 0.113279 BFGS: 2615 16:41:01 2.710723 0.112896 BFGS: 2616 16:41:01 2.693840 0.112514 BFGS: 2617 16:41:01 2.677014 0.112133 BFGS: 2618 16:41:01 2.660246 0.111751 BFGS: 2619 16:41:01 2.643535 0.111370 BFGS: 2620 16:41:01 2.626881 0.110990 BFGS: 2621 16:41:01 2.610285 0.110609 BFGS: 2622 16:41:01 2.593745 0.110229 BFGS: 2623 16:41:01 2.577263 0.109849 BFGS: 2624 16:41:01 2.560838 0.109470 BFGS: 2625 16:41:01 2.544470 0.109090 BFGS: 2626 16:41:01 2.528159 0.108712 BFGS: 2627 16:41:02 2.511904 0.108333 BFGS: 2628 16:41:02 2.495707 0.107955 BFGS: 2629 16:41:02 2.479566 0.107576 BFGS: 2630 16:41:02 2.463483 0.107199 BFGS: 2631 16:41:02 2.447456 0.106821 BFGS: 2632 16:41:02 2.431485 0.106444 BFGS: 2633 16:41:02 2.415572 0.106067 BFGS: 2634 16:41:02 2.399714 0.105691 BFGS: 2635 16:41:02 2.383914 0.105314 BFGS: 2636 16:41:02 2.368170 0.104938 BFGS: 2637 16:41:02 2.352482 0.104563 BFGS: 2638 16:41:02 2.336851 0.104187 BFGS: 2639 16:41:02 2.321276 0.103812 BFGS: 2640 16:41:02 2.305758 0.103437 BFGS: 2641 16:41:02 2.290296 0.103063 BFGS: 2642 16:41:02 2.274890 0.102688 BFGS: 2643 16:41:02 2.259540 0.102314 BFGS: 2644 16:41:02 2.244246 0.101941 BFGS: 2645 16:41:02 2.229009 0.101567 BFGS: 2646 16:41:02 2.213827 0.101194 BFGS: 2647 16:41:02 2.198702 0.100821 BFGS: 2648 16:41:02 2.183632 0.100449 BFGS: 2649 16:41:02 2.168619 0.100077 BFGS: 2650 16:41:02 2.153661 0.099705 BFGS: 2651 16:41:02 2.138759 0.099333 BFGS: 2652 16:41:02 2.123913 0.098962 BFGS: 2653 16:41:02 2.109123 0.098591 BFGS: 2654 16:41:02 2.094388 0.098220 BFGS: 2655 16:41:02 2.079709 0.097849 BFGS: 2656 16:41:02 2.065086 0.097479 BFGS: 2657 16:41:02 2.050518 0.097109 BFGS: 2658 16:41:02 2.036006 0.096740 BFGS: 2659 16:41:02 2.021549 0.096370 BFGS: 2660 16:41:02 2.007148 0.096001 BFGS: 2661 16:41:02 1.992802 0.095633 BFGS: 2662 16:41:02 1.978511 0.095264 BFGS: 2663 16:41:02 1.964275 0.094896 BFGS: 2664 16:41:02 1.950095 0.094528 BFGS: 2665 16:41:02 1.935970 0.094160 BFGS: 2666 16:41:02 1.921901 0.093793 BFGS: 2667 16:41:02 1.907886 0.093426 BFGS: 2668 16:41:02 1.893926 0.093059 BFGS: 2669 16:41:02 1.880022 0.092693 BFGS: 2670 16:41:02 1.866172 0.092327 BFGS: 2671 16:41:02 1.852378 0.091961 BFGS: 2672 16:41:02 1.838638 0.091595 BFGS: 2673 16:41:02 1.824953 0.091230 BFGS: 2674 16:41:02 1.811323 0.090865 BFGS: 2675 16:41:02 1.797748 0.090500 BFGS: 2676 16:41:02 1.784227 0.090135 BFGS: 2677 16:41:02 1.770762 0.089771 BFGS: 2678 16:41:03 1.757350 0.089407 BFGS: 2679 16:41:03 1.743994 0.089044 BFGS: 2680 16:41:03 1.730692 0.088680 BFGS: 2681 16:41:03 1.717444 0.088317 BFGS: 2682 16:41:03 1.704251 0.087954 BFGS: 2683 16:41:03 1.691112 0.087592 BFGS: 2684 16:41:03 1.678028 0.087230 BFGS: 2685 16:41:03 1.664998 0.086868 BFGS: 2686 16:41:03 1.652022 0.086506 BFGS: 2687 16:41:03 1.639101 0.086145 BFGS: 2688 16:41:03 1.626233 0.085783 BFGS: 2689 16:41:03 1.613420 0.085423 BFGS: 2690 16:41:03 1.600661 0.085062 BFGS: 2691 16:41:03 1.587956 0.084702 BFGS: 2692 16:41:03 1.575306 0.084342 BFGS: 2693 16:41:03 1.562709 0.083982 BFGS: 2694 16:41:03 1.550166 0.083623 BFGS: 2695 16:41:03 1.537677 0.083263 BFGS: 2696 16:41:03 1.525242 0.082905 BFGS: 2697 16:41:03 1.512860 0.082546 BFGS: 2698 16:41:03 1.500533 0.082188 BFGS: 2699 16:41:03 1.488259 0.081830 BFGS: 2700 16:41:03 1.476038 0.081472 BFGS: 2701 16:41:03 1.463872 0.081114 BFGS: 2702 16:41:03 1.451759 0.080757 BFGS: 2703 16:41:03 1.439700 0.080400 BFGS: 2704 16:41:03 1.427694 0.080044 BFGS: 2705 16:41:03 1.415741 0.079687 BFGS: 2706 16:41:03 1.403842 0.079331 BFGS: 2707 16:41:03 1.391997 0.078975 BFGS: 2708 16:41:03 1.380205 0.078620 BFGS: 2709 16:41:03 1.368466 0.078264 BFGS: 2710 16:41:03 1.356780 0.077909 BFGS: 2711 16:41:03 1.345148 0.077555 BFGS: 2712 16:41:03 1.333569 0.077200 BFGS: 2713 16:41:03 1.322042 0.076846 BFGS: 2714 16:41:03 1.310569 0.076492 BFGS: 2715 16:41:03 1.299149 0.076138 BFGS: 2716 16:41:03 1.287783 0.075785 BFGS: 2717 16:41:03 1.276469 0.075432 BFGS: 2718 16:41:03 1.265207 0.075079 BFGS: 2719 16:41:03 1.253999 0.074726 BFGS: 2720 16:41:03 1.242844 0.074374 BFGS: 2721 16:41:04 1.231741 0.074022 BFGS: 2722 16:41:04 1.220692 0.073670 BFGS: 2723 16:41:04 1.209695 0.073319 BFGS: 2724 16:41:04 1.198750 0.072968 BFGS: 2725 16:41:04 1.187859 0.072617 BFGS: 2726 16:41:04 1.177020 0.072266 BFGS: 2727 16:41:04 1.166233 0.071916 BFGS: 2728 16:41:04 1.155499 0.071566 BFGS: 2729 16:41:04 1.144817 0.071216 BFGS: 2730 16:41:04 1.134188 0.070866 BFGS: 2731 16:41:04 1.123611 0.070517 BFGS: 2732 16:41:04 1.113087 0.070168 BFGS: 2733 16:41:04 1.102615 0.069819 BFGS: 2734 16:41:04 1.092195 0.069471 BFGS: 2735 16:41:04 1.081827 0.069122 BFGS: 2736 16:41:04 1.071512 0.068774 BFGS: 2737 16:41:04 1.061249 0.068427 BFGS: 2738 16:41:04 1.051037 0.068079 BFGS: 2739 16:41:04 1.040878 0.067732 BFGS: 2740 16:41:04 1.030771 0.067385 BFGS: 2741 16:41:04 1.020716 0.067039 BFGS: 2742 16:41:04 1.010713 0.066692 BFGS: 2743 16:41:04 1.000761 0.066346 BFGS: 2744 16:41:04 0.990862 0.066000 BFGS: 2745 16:41:04 0.981014 0.065655 BFGS: 2746 16:41:04 0.971218 0.065309 BFGS: 2747 16:41:04 0.961474 0.064964 BFGS: 2748 16:41:04 0.951782 0.064620 BFGS: 2749 16:41:04 0.942141 0.064275 BFGS: 2750 16:41:04 0.932552 0.063931 BFGS: 2751 16:41:04 0.923014 0.063587 BFGS: 2752 16:41:04 0.913528 0.063243 BFGS: 2753 16:41:04 0.904093 0.062900 BFGS: 2754 16:41:04 0.894710 0.062557 BFGS: 2755 16:41:04 0.885378 0.062214 BFGS: 2756 16:41:04 0.876098 0.061871 BFGS: 2757 16:41:04 0.866869 0.061529 BFGS: 2758 16:41:04 0.857691 0.061186 BFGS: 2759 16:41:04 0.848565 0.060845 BFGS: 2760 16:41:04 0.839489 0.060503 BFGS: 2761 16:41:04 0.830465 0.060162 BFGS: 2762 16:41:04 0.821492 0.059820 BFGS: 2763 16:41:04 0.812570 0.059480 BFGS: 2764 16:41:04 0.803699 0.059139 BFGS: 2765 16:41:04 0.794879 0.058799 BFGS: 2766 16:41:05 0.786110 0.058459 BFGS: 2767 16:41:05 0.777393 0.058119 BFGS: 2768 16:41:05 0.768725 0.057779 BFGS: 2769 16:41:05 0.760109 0.057440 BFGS: 2770 16:41:05 0.751544 0.057101 BFGS: 2771 16:41:05 0.743029 0.056762 BFGS: 2772 16:41:05 0.734565 0.056424 BFGS: 2773 16:41:05 0.726152 0.056086 BFGS: 2774 16:41:05 0.717789 0.055748 BFGS: 2775 16:41:05 0.709477 0.055410 BFGS: 2776 16:41:05 0.701216 0.055073 BFGS: 2777 16:41:05 0.693005 0.054735 BFGS: 2778 16:41:05 0.684845 0.054398 BFGS: 2779 16:41:05 0.676735 0.054062 BFGS: 2780 16:41:05 0.668675 0.053725 BFGS: 2781 16:41:05 0.660666 0.053389 BFGS: 2782 16:41:05 0.652707 0.053053 BFGS: 2783 16:41:05 0.644799 0.052718 BFGS: 2784 16:41:05 0.636941 0.052382 BFGS: 2785 16:41:05 0.629133 0.052047 BFGS: 2786 16:41:05 0.621375 0.051712 BFGS: 2787 16:41:05 0.613667 0.051378 BFGS: 2788 16:41:05 0.606009 0.051043 BFGS: 2789 16:41:05 0.598402 0.050709 BFGS: 2790 16:41:05 0.590844 0.050375 BFGS: 2791 16:41:05 0.583337 0.050042 BFGS: 2792 16:41:05 0.575879 0.049708 BFGS: 2793 16:41:05 0.568472 0.049375 BFGS: 2794 16:41:05 0.561114 0.049042 BFGS: 2795 16:41:05 0.553806 0.048710 BFGS: 2796 16:41:05 0.546548 0.048377 BFGS: 2797 16:41:05 0.539339 0.048045 BFGS: 2798 16:41:05 0.532180 0.047713 BFGS: 2799 16:41:05 0.525071 0.047382 BFGS: 2800 16:41:05 0.518012 0.047050 BFGS: 2801 16:41:05 0.511002 0.046719 BFGS: 2802 16:41:05 0.504042 0.046389 BFGS: 2803 16:41:05 0.497131 0.046058 BFGS: 2804 16:41:05 0.490270 0.045728 BFGS: 2805 16:41:05 0.483458 0.045398 BFGS: 2806 16:41:05 0.476696 0.045068 BFGS: 2807 16:41:05 0.469983 0.044738 BFGS: 2808 16:41:05 0.463319 0.044409 BFGS: 2809 16:41:05 0.456705 0.044080 BFGS: 2810 16:41:05 0.450140 0.043751 BFGS: 2811 16:41:05 0.443624 0.043422 BFGS: 2812 16:41:05 0.437157 0.043094 BFGS: 2813 16:41:05 0.430739 0.042766 BFGS: 2814 16:41:05 0.424371 0.042438 BFGS: 2815 16:41:05 0.418051 0.042111 BFGS: 2816 16:41:05 0.411781 0.041783 BFGS: 2817 16:41:05 0.405560 0.041456 BFGS: 2818 16:41:05 0.399387 0.041129 BFGS: 2819 16:41:05 0.393264 0.040803 BFGS: 2820 16:41:05 0.387189 0.040476 BFGS: 2821 16:41:05 0.381163 0.040150 BFGS: 2822 16:41:06 0.375186 0.039824 BFGS: 2823 16:41:06 0.369258 0.039499 BFGS: 2824 16:41:06 0.363378 0.039173 BFGS: 2825 16:41:06 0.357547 0.038848 BFGS: 2826 16:41:06 0.351765 0.038523 BFGS: 2827 16:41:06 0.346032 0.038199 BFGS: 2828 16:41:06 0.340346 0.037874 BFGS: 2829 16:41:06 0.334710 0.037550 BFGS: 2830 16:41:06 0.329122 0.037226 BFGS: 2831 16:41:06 0.323583 0.036903 BFGS: 2832 16:41:06 0.318091 0.036579 BFGS: 2833 16:41:06 0.312649 0.036256 BFGS: 2834 16:41:06 0.307254 0.035933 BFGS: 2835 16:41:06 0.301908 0.035611 BFGS: 2836 16:41:06 0.296611 0.035288 BFGS: 2837 16:41:06 0.291361 0.034966 BFGS: 2838 16:41:06 0.286160 0.034644 BFGS: 2839 16:41:06 0.281007 0.034322 BFGS: 2840 16:41:06 0.275902 0.034001 BFGS: 2841 16:41:06 0.270845 0.033680 BFGS: 2842 16:41:06 0.265836 0.033359 BFGS: 2843 16:41:06 0.260875 0.033038 BFGS: 2844 16:41:06 0.255962 0.032718 BFGS: 2845 16:41:06 0.251097 0.032397 BFGS: 2846 16:41:06 0.246280 0.032077 BFGS: 2847 16:41:06 0.241511 0.031758 BFGS: 2848 16:41:06 0.236790 0.031438 BFGS: 2849 16:41:06 0.232116 0.031119 BFGS: 2850 16:41:06 0.227491 0.030800 BFGS: 2851 16:41:06 0.222913 0.030481 BFGS: 2852 16:41:06 0.218382 0.030162 BFGS: 2853 16:41:06 0.213900 0.029844 BFGS: 2854 16:41:06 0.209464 0.029526 BFGS: 2855 16:41:06 0.205077 0.029208 BFGS: 2856 16:41:06 0.200737 0.028890 BFGS: 2857 16:41:06 0.196445 0.028573 BFGS: 2858 16:41:06 0.192200 0.028256 BFGS: 2859 16:41:06 0.188002 0.027939 BFGS: 2860 16:41:06 0.183852 0.027622 BFGS: 2861 16:41:06 0.179749 0.027306 BFGS: 2862 16:41:06 0.175694 0.026990 BFGS: 2863 16:41:06 0.171686 0.026674 BFGS: 2864 16:41:06 0.167725 0.026358 BFGS: 2865 16:41:06 0.163811 0.026043 BFGS: 2866 16:41:06 0.159945 0.025727 BFGS: 2867 16:41:06 0.156125 0.025412 BFGS: 2868 16:41:06 0.152353 0.025098 BFGS: 2869 16:41:06 0.148628 0.024783 BFGS: 2870 16:41:06 0.144950 0.024469 BFGS: 2871 16:41:07 0.141319 0.024155 BFGS: 2872 16:41:07 0.137735 0.023841 BFGS: 2873 16:41:07 0.134197 0.023527 BFGS: 2874 16:41:07 0.130707 0.023214 BFGS: 2875 16:41:07 0.127264 0.022901 BFGS: 2876 16:41:07 0.123867 0.022588 BFGS: 2877 16:41:07 0.120517 0.022275 BFGS: 2878 16:41:07 0.117214 0.021963 BFGS: 2879 16:41:07 0.113958 0.021650 BFGS: 2880 16:41:07 0.110748 0.021338 BFGS: 2881 16:41:07 0.107585 0.021027 BFGS: 2882 16:41:07 0.104469 0.020715 BFGS: 2883 16:41:07 0.101399 0.020404 BFGS: 2884 16:41:07 0.098376 0.020093 BFGS: 2885 16:41:07 0.095399 0.019782 BFGS: 2886 16:41:07 0.092468 0.019471 BFGS: 2887 16:41:07 0.089585 0.019161 BFGS: 2888 16:41:07 0.086747 0.018851 BFGS: 2889 16:41:07 0.083956 0.018541 BFGS: 2890 16:41:07 0.081211 0.018231 BFGS: 2891 16:41:07 0.078513 0.017922 BFGS: 2892 16:41:07 0.075860 0.017613 BFGS: 2893 16:41:07 0.073254 0.017304 BFGS: 2894 16:41:07 0.070695 0.016995 BFGS: 2895 16:41:07 0.068181 0.016686 BFGS: 2896 16:41:07 0.065713 0.016378 BFGS: 2897 16:41:07 0.063292 0.016070 BFGS: 2898 16:41:07 0.060916 0.015762 BFGS: 2899 16:41:07 0.058587 0.015454 BFGS: 2900 16:41:07 0.056304 0.015147 BFGS: 2901 16:41:07 0.054066 0.014840 BFGS: 2902 16:41:07 0.051875 0.014533 BFGS: 2903 16:41:07 0.049729 0.014226 BFGS: 2904 16:41:07 0.047629 0.013920 BFGS: 2905 16:41:07 0.045575 0.013613 BFGS: 2906 16:41:07 0.043567 0.013307 BFGS: 2907 16:41:07 0.041604 0.013001 BFGS: 2908 16:41:07 0.039688 0.012696 BFGS: 2909 16:41:07 0.037816 0.012390 BFGS: 2910 16:41:07 0.035991 0.012085 BFGS: 2911 16:41:07 0.034211 0.011780 BFGS: 2912 16:41:07 0.032477 0.011475 BFGS: 2913 16:41:07 0.030788 0.011171 BFGS: 2914 16:41:07 0.029145 0.010867 BFGS: 2915 16:41:07 0.027547 0.010563 BFGS: 2916 16:41:08 0.025994 0.010259 BFGS: 2917 16:41:08 0.024488 0.009955 BFGS: 2918 16:41:08 0.023026 0.009652 BFGS: 2919 16:41:08 0.021610 0.009348 BFGS: 2920 16:41:08 0.020239 0.009045 BFGS: 2921 16:41:08 0.018913 0.008743 BFGS: 2922 16:41:08 0.017632 0.008440 BFGS: 2923 16:41:08 0.016397 0.008138 BFGS: 2924 16:41:08 0.015207 0.007836 BFGS: 2925 16:41:08 0.014062 0.007534 BFGS: 2926 16:41:08 0.012962 0.007232 BFGS: 2927 16:41:08 0.011907 0.006931 BFGS: 2928 16:41:08 0.010897 0.006629 BFGS: 2929 16:41:08 0.009932 0.006328 BFGS: 2930 16:41:08 0.009013 0.006027 BFGS: 2931 16:41:08 0.008138 0.005727 BFGS: 2932 16:41:08 0.007308 0.005426 BFGS: 2933 16:41:08 0.006522 0.005126 BFGS: 2934 16:41:08 0.005782 0.004826 BFGS: 2935 16:41:08 0.005087 0.004526 BFGS: 2936 16:41:08 0.004436 0.004226 BFGS: 2937 16:41:08 0.003830 0.003927 BFGS: 2938 16:41:08 0.003268 0.003628 BFGS: 2939 16:41:08 0.002752 0.003329 BFGS: 2940 16:41:08 0.002279 0.003030 BFGS: 2941 16:41:08 0.001852 0.002731 BFGS: 2942 16:41:08 0.001469 0.002433 BFGS: 2943 16:41:08 0.001131 0.002134 BFGS: 2944 16:41:08 0.000837 0.001836 BFGS: 2945 16:41:08 0.000587 0.001538 BFGS: 2946 16:41:08 0.000382 0.001240 BFGS: 2947 16:41:08 0.000222 0.000943 BFGS: 2948 16:41:08 0.000106 0.000862 BFGS: 2949 16:41:08 0.000034 0.000794 BFGS: 2950 16:41:08 0.000004 0.000512 BFGS: 2951 16:41:08 0.000001 0.000470 BFGS: 2952 16:41:08 0.000000 0.000366 BFGS: 2953 16:41:08 0.000000 0.000250 BFGS: 2954 16:41:08 -0.000000 0.000000 BFGS: 2955 16:41:08 -0.000000 0.000000 Minimization converged after 2955 steps. Maximum force component: 4.1528943162742106e-13 eV/Angstrom Maximum stress component: 2.407360413109491e-16 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'] basis = [[2.50000000e-01 5.01278192e-33 5.00000000e-01] [7.50000000e-01 5.87211596e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.82914343e-01 6.82914343e-01 6.82914343e-01] [3.17085657e-01 3.17085657e-01 6.82914343e-01] [3.17085657e-01 6.82914343e-01 3.17085657e-01] [6.82914343e-01 3.17085657e-01 3.17085657e-01] [1.82914343e-01 1.82914343e-01 8.17085657e-01] [8.17085657e-01 8.17085657e-01 8.17085657e-01] [1.82914343e-01 8.17085657e-01 1.82914343e-01] [8.17085657e-01 1.82914343e-01 1.82914343e-01] [3.17085657e-01 3.17085657e-01 3.17085657e-01] [6.82914343e-01 6.82914343e-01 3.17085657e-01] [6.82914343e-01 3.17085657e-01 6.82914343e-01] [3.17085657e-01 6.82914343e-01 6.82914343e-01] [8.17085657e-01 8.17085657e-01 1.82914343e-01] [1.82914343e-01 1.82914343e-01 1.82914343e-01] [8.17085657e-01 1.82914343e-01 8.17085657e-01] [1.82914343e-01 8.17085657e-01 8.17085657e-01] [3.42628906e-33 3.09853651e-01 1.16233726e-01] [0.00000000e+00 6.90146349e-01 1.16233726e-01] [0.00000000e+00 3.09853651e-01 8.83766274e-01] [0.00000000e+00 6.90146349e-01 8.83766274e-01] [1.16233726e-01 6.01533830e-33 3.09853651e-01] [1.16233726e-01 1.14577872e-32 6.90146349e-01] [8.83766274e-01 2.43477979e-33 3.09853651e-01] [8.83766274e-01 8.02045107e-33 6.90146349e-01] [3.09853651e-01 1.16233726e-01 3.93861437e-33] [6.90146349e-01 1.16233726e-01 1.28900107e-33] [3.09853651e-01 8.83766274e-01 0.00000000e+00] [6.90146349e-01 8.83766274e-01 1.14577872e-33] [8.09853651e-01 5.00000000e-01 3.83766274e-01] [1.90146349e-01 5.00000000e-01 3.83766274e-01] [8.09853651e-01 5.00000000e-01 6.16233726e-01] [1.90146349e-01 5.00000000e-01 6.16233726e-01] [5.00000000e-01 6.16233726e-01 1.90146349e-01] [5.00000000e-01 6.16233726e-01 8.09853651e-01] [5.00000000e-01 3.83766274e-01 1.90146349e-01] [5.00000000e-01 3.83766274e-01 8.09853651e-01] [6.16233726e-01 8.09853651e-01 5.00000000e-01] [6.16233726e-01 1.90146349e-01 5.00000000e-01] [3.83766274e-01 8.09853651e-01 5.00000000e-01] [3.83766274e-01 1.90146349e-01 5.00000000e-01]] cellpar = Cell([[43.03082743386565, -1.4618066001143456e-30, -3.396335981381744e-31], [-2.0050507101957676e-30, 43.03082743386565, -1.0788213345829452e-16], [2.625295812010536e-31, -1.0788213345829411e-16, 43.03082743386565]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.15289432e-13 -4.15289432e-13 -4.15289432e-13] [ 4.15289432e-13 4.15289432e-13 -4.15289432e-13] [ 4.15289432e-13 -4.15289432e-13 4.15289432e-13] [-4.15289432e-13 4.15289432e-13 4.15289432e-13] [-4.15289432e-13 -4.15289432e-13 4.15289432e-13] [ 4.15289432e-13 4.15289432e-13 4.15289432e-13] [-4.15289432e-13 4.15289432e-13 -4.15289432e-13] [ 4.15289432e-13 -4.15289432e-13 -4.15289432e-13] [ 4.15289432e-13 4.15289432e-13 4.15289432e-13] [-4.15289432e-13 -4.15289432e-13 4.15289432e-13] [-4.15289432e-13 4.15289432e-13 -4.15289432e-13] [ 4.15289432e-13 -4.15289432e-13 -4.15289432e-13] [ 4.15289432e-13 4.15289432e-13 -4.15289432e-13] [-4.15289432e-13 -4.15289432e-13 -4.15289432e-13] [ 4.15289432e-13 -4.15289432e-13 4.15289432e-13] [-4.15289432e-13 4.15289432e-13 4.15289432e-13] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.40736041e-16 -2.40736041e-16 -2.40736041e-16 -3.36689113e-33 -1.10945531e-36 -6.75370782e-54] energy per atom = -1.1584935909132068e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0