element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 14:23:39 2797.155374 77.202679 BFGS: 1 14:23:39 2785.361222 76.801662 BFGS: 2 14:23:39 2773.666325 76.402969 BFGS: 3 14:23:39 2762.056038 76.006443 BFGS: 4 14:23:39 2750.520832 75.611714 BFGS: 5 14:23:39 2739.054639 75.218995 BFGS: 6 14:23:39 2727.652419 74.828195 BFGS: 7 14:23:39 2716.310391 74.438851 BFGS: 8 14:23:39 2705.026588 74.050919 BFGS: 9 14:23:39 2693.807400 73.664634 BFGS: 10 14:23:39 2682.654586 73.280086 BFGS: 11 14:23:39 2671.567722 72.897400 BFGS: 12 14:23:39 2660.550258 72.516541 BFGS: 13 14:23:39 2649.601551 72.137501 BFGS: 14 14:23:39 2638.721762 71.760346 BFGS: 15 14:23:39 2627.914704 71.385193 BFGS: 16 14:23:39 2617.179430 71.012641 BFGS: 17 14:23:39 2606.520643 70.642664 BFGS: 18 14:23:39 2595.938896 70.276765 BFGS: 19 14:23:39 2585.431280 69.913388 BFGS: 20 14:23:39 2574.998807 69.554253 BFGS: 21 14:23:39 2564.639740 69.200300 BFGS: 22 14:23:39 2554.350472 68.851660 BFGS: 23 14:23:39 2544.130111 68.507277 BFGS: 24 14:23:39 2533.973307 68.169833 BFGS: 25 14:23:39 2523.875725 67.836954 BFGS: 26 14:23:39 2513.834360 67.506967 BFGS: 27 14:23:39 2503.846639 67.183990 BFGS: 28 14:23:39 2493.909589 66.862212 BFGS: 29 14:23:39 2484.022259 66.541595 BFGS: 30 14:23:39 2474.183771 66.223559 BFGS: 31 14:23:39 2464.392674 65.907155 BFGS: 32 14:23:39 2454.647951 65.591844 BFGS: 33 14:23:39 2444.948877 65.277598 BFGS: 34 14:23:39 2435.294876 64.964394 BFGS: 35 14:23:39 2425.685443 64.653197 BFGS: 36 14:23:39 2416.118496 64.343066 BFGS: 37 14:23:39 2406.593491 64.033869 BFGS: 38 14:23:39 2397.110127 63.725593 BFGS: 39 14:23:39 2387.668150 63.418229 BFGS: 40 14:23:40 2378.267342 63.111768 BFGS: 41 14:23:40 2368.907508 62.806592 BFGS: 42 14:23:40 2359.587890 62.503883 BFGS: 43 14:23:40 2350.306561 62.202031 BFGS: 44 14:23:40 2341.063535 61.901027 BFGS: 45 14:23:40 2331.858801 61.600862 BFGS: 46 14:23:40 2322.692334 61.301530 BFGS: 47 14:23:40 2313.564100 61.003025 BFGS: 48 14:23:40 2304.474057 60.705341 BFGS: 49 14:23:40 2295.422164 60.408474 BFGS: 50 14:23:40 2286.408377 60.112420 BFGS: 51 14:23:40 2277.432651 59.817175 BFGS: 52 14:23:40 2268.494944 59.522736 BFGS: 53 14:23:40 2259.595213 59.229101 BFGS: 54 14:23:40 2250.733415 58.936266 BFGS: 55 14:23:40 2241.909439 58.644456 BFGS: 56 14:23:40 2233.125989 58.353544 BFGS: 57 14:23:40 2224.383097 58.063531 BFGS: 58 14:23:40 2215.680750 57.774418 BFGS: 59 14:23:40 2207.018905 57.486248 BFGS: 60 14:23:40 2198.397302 57.201352 BFGS: 61 14:23:40 2189.812479 56.918084 BFGS: 62 14:23:40 2181.268102 56.636093 BFGS: 63 14:23:40 2172.763655 56.356168 BFGS: 64 14:23:40 2164.298472 56.080068 BFGS: 65 14:23:40 2155.867094 55.806409 BFGS: 66 14:23:40 2147.471089 55.534342 BFGS: 67 14:23:41 2139.119096 55.263957 BFGS: 68 14:23:41 2130.810968 54.995315 BFGS: 69 14:23:41 2122.545152 54.727997 BFGS: 70 14:23:41 2114.315612 54.463570 BFGS: 71 14:23:41 2106.122110 54.200253 BFGS: 72 14:23:41 2097.964801 53.939232 BFGS: 73 14:23:41 2089.851917 53.679787 BFGS: 74 14:23:41 2081.784628 53.421459 BFGS: 75 14:23:41 2073.762805 53.164245 BFGS: 76 14:23:41 2065.786313 52.908141 BFGS: 77 14:23:41 2057.855012 52.653142 BFGS: 78 14:23:41 2049.968751 52.399245 BFGS: 79 14:23:42 2042.127348 52.147411 BFGS: 80 14:23:42 2034.329285 51.897795 BFGS: 81 14:23:42 2026.572925 51.649162 BFGS: 82 14:23:42 2018.858113 51.401508 BFGS: 83 14:23:42 2011.184693 51.154829 BFGS: 84 14:23:42 2003.552408 50.910603 BFGS: 85 14:23:42 1995.960156 50.669080 BFGS: 86 14:23:42 1988.406866 50.428517 BFGS: 87 14:23:42 1980.892693 50.188908 BFGS: 88 14:23:42 1973.417714 49.950669 BFGS: 89 14:23:42 1965.981464 49.715081 BFGS: 90 14:23:42 1958.583003 49.481099 BFGS: 91 14:23:42 1951.223632 49.248061 BFGS: 92 14:23:42 1943.904292 49.017484 BFGS: 93 14:23:42 1936.628502 48.788702 BFGS: 94 14:23:42 1929.395757 48.562304 BFGS: 95 14:23:42 1922.205429 48.338728 BFGS: 96 14:23:42 1915.056533 48.116083 BFGS: 97 14:23:42 1907.949042 47.894393 BFGS: 98 14:23:42 1900.882839 47.673672 BFGS: 99 14:23:42 1893.857660 47.456507 BFGS: 100 14:23:42 1886.869659 47.241999 BFGS: 101 14:23:42 1879.916225 47.029681 BFGS: 102 14:23:42 1872.995349 46.819290 BFGS: 103 14:23:42 1866.105637 46.610027 BFGS: 104 14:23:42 1859.246245 46.405379 BFGS: 105 14:23:42 1852.416651 46.203312 BFGS: 106 14:23:43 1845.617408 46.003182 BFGS: 107 14:23:43 1838.847157 45.803638 BFGS: 108 14:23:43 1832.105584 45.604663 BFGS: 109 14:23:43 1825.392442 45.406264 BFGS: 110 14:23:43 1818.707503 45.208669 BFGS: 111 14:23:43 1812.051071 45.012232 BFGS: 112 14:23:43 1805.424483 44.817336 BFGS: 113 14:23:43 1798.826500 44.623229 BFGS: 114 14:23:43 1792.257413 44.429990 BFGS: 115 14:23:43 1785.720485 44.238569 BFGS: 116 14:23:43 1779.214417 44.049089 BFGS: 117 14:23:43 1772.740652 43.861612 BFGS: 118 14:23:43 1766.299339 43.676868 BFGS: 119 14:23:43 1759.887652 43.493810 BFGS: 120 14:23:44 1753.505143 43.311850 BFGS: 121 14:23:44 1747.151935 43.130622 BFGS: 122 14:23:44 1740.827888 42.950114 BFGS: 123 14:23:44 1734.532819 42.770316 BFGS: 124 14:23:44 1728.266520 42.591216 BFGS: 125 14:23:44 1722.028766 42.412804 BFGS: 126 14:23:44 1715.819326 42.235069 BFGS: 127 14:23:44 1709.637966 42.058001 BFGS: 128 14:23:45 1703.484455 41.881592 BFGS: 129 14:23:45 1697.358565 41.705830 BFGS: 130 14:23:45 1691.260071 41.530709 BFGS: 131 14:23:45 1685.188758 41.356219 BFGS: 132 14:23:46 1679.144414 41.182352 BFGS: 133 14:23:46 1673.126836 41.009102 BFGS: 134 14:23:46 1667.135826 40.836459 BFGS: 135 14:23:46 1661.171193 40.664418 BFGS: 136 14:23:46 1655.232754 40.492972 BFGS: 137 14:23:46 1649.320331 40.322113 BFGS: 138 14:23:46 1643.433751 40.151837 BFGS: 139 14:23:46 1637.572848 39.982137 BFGS: 140 14:23:46 1631.737462 39.813007 BFGS: 141 14:23:47 1625.927437 39.644441 BFGS: 142 14:23:47 1620.142622 39.476435 BFGS: 143 14:23:47 1614.382873 39.308982 BFGS: 144 14:23:47 1608.648046 39.142079 BFGS: 145 14:23:47 1602.938007 38.975720 BFGS: 146 14:23:47 1597.252589 38.809917 BFGS: 147 14:23:47 1591.593332 38.647049 BFGS: 148 14:23:47 1585.958479 38.485581 BFGS: 149 14:23:47 1580.347234 38.324621 BFGS: 150 14:23:47 1574.759540 38.164166 BFGS: 151 14:23:47 1569.195331 38.004812 BFGS: 152 14:23:48 1563.653892 37.847000 BFGS: 153 14:23:48 1558.134252 37.689653 BFGS: 154 14:23:48 1552.636423 37.532769 BFGS: 155 14:23:48 1547.160399 37.376345 BFGS: 156 14:23:48 1541.706160 37.220379 BFGS: 157 14:23:48 1536.273620 37.065266 BFGS: 158 14:23:48 1530.864396 36.911075 BFGS: 159 14:23:48 1525.480193 36.757690 BFGS: 160 14:23:48 1520.121872 36.605069 BFGS: 161 14:23:48 1514.788951 36.454305 BFGS: 162 14:23:48 1509.480273 36.304495 BFGS: 163 14:23:48 1504.196113 36.156776 BFGS: 164 14:23:48 1498.935359 36.010760 BFGS: 165 14:23:48 1493.696688 35.866826 BFGS: 166 14:23:48 1488.478498 35.723281 BFGS: 167 14:23:48 1483.280740 35.580129 BFGS: 168 14:23:49 1478.103368 35.437373 BFGS: 169 14:23:49 1472.946335 35.295014 BFGS: 170 14:23:49 1467.809592 35.153055 BFGS: 171 14:23:49 1462.693093 35.011496 BFGS: 172 14:23:49 1457.596789 34.870337 BFGS: 173 14:23:49 1452.520631 34.729579 BFGS: 174 14:23:49 1447.464568 34.589356 BFGS: 175 14:23:50 1442.428324 34.451156 BFGS: 176 14:23:50 1437.410111 34.313330 BFGS: 177 14:23:50 1432.409908 34.175848 BFGS: 178 14:23:50 1427.427692 34.039127 BFGS: 179 14:23:50 1422.463935 33.903188 BFGS: 180 14:23:50 1417.520111 33.767685 BFGS: 181 14:23:50 1412.596048 33.632607 BFGS: 182 14:23:50 1407.691588 33.497946 BFGS: 183 14:23:50 1402.806588 33.363695 BFGS: 184 14:23:50 1397.940918 33.229846 BFGS: 185 14:23:51 1393.094460 33.096396 BFGS: 186 14:23:51 1388.267104 32.963339 BFGS: 187 14:23:51 1383.458746 32.830670 BFGS: 188 14:23:51 1378.669293 32.698386 BFGS: 189 14:23:51 1373.898655 32.566484 BFGS: 190 14:23:51 1369.146747 32.434959 BFGS: 191 14:23:51 1364.413492 32.303810 BFGS: 192 14:23:51 1359.698812 32.173033 BFGS: 193 14:23:51 1355.002637 32.042626 BFGS: 194 14:23:51 1350.324897 31.912587 BFGS: 195 14:23:51 1345.665526 31.782913 BFGS: 196 14:23:51 1341.024460 31.653603 BFGS: 197 14:23:51 1336.401638 31.524654 BFGS: 198 14:23:51 1331.796999 31.396065 BFGS: 199 14:23:51 1327.210487 31.267833 BFGS: 200 14:23:51 1322.642044 31.139958 BFGS: 201 14:23:51 1318.091615 31.012436 BFGS: 202 14:23:51 1313.559147 30.885268 BFGS: 203 14:23:51 1309.044584 30.758450 BFGS: 204 14:23:51 1304.548067 30.631983 BFGS: 205 14:23:51 1300.069613 30.505865 BFGS: 206 14:23:51 1295.609175 30.380097 BFGS: 207 14:23:51 1291.166676 30.254849 BFGS: 208 14:23:51 1286.742365 30.130016 BFGS: 209 14:23:51 1282.336377 30.005768 BFGS: 210 14:23:51 1277.948500 29.882081 BFGS: 211 14:23:51 1273.578544 29.758757 BFGS: 212 14:23:51 1269.226488 29.635791 BFGS: 213 14:23:51 1264.892308 29.513184 BFGS: 214 14:23:51 1260.575980 29.390933 BFGS: 215 14:23:51 1256.277478 29.269036 BFGS: 216 14:23:51 1251.996758 29.147882 BFGS: 217 14:23:51 1247.733733 29.027691 BFGS: 218 14:23:51 1243.488400 28.907907 BFGS: 219 14:23:51 1239.260632 28.788518 BFGS: 220 14:23:52 1235.050320 28.669513 BFGS: 221 14:23:52 1230.857367 28.550994 BFGS: 222 14:23:52 1226.681559 28.433152 BFGS: 223 14:23:52 1222.522530 28.315667 BFGS: 224 14:23:52 1218.380193 28.198531 BFGS: 225 14:23:52 1214.254454 28.082445 BFGS: 226 14:23:52 1210.144799 27.967451 BFGS: 227 14:23:52 1206.050818 27.852728 BFGS: 228 14:23:52 1201.972541 27.738282 BFGS: 229 14:23:52 1197.909974 27.624116 BFGS: 230 14:23:52 1193.863113 27.510235 BFGS: 231 14:23:52 1189.831940 27.396641 BFGS: 232 14:23:52 1185.816429 27.283334 BFGS: 233 14:23:52 1181.816549 27.170316 BFGS: 234 14:23:52 1177.832266 27.057586 BFGS: 235 14:23:52 1173.863541 26.945146 BFGS: 236 14:23:52 1169.910337 26.832993 BFGS: 237 14:23:52 1165.972612 26.721128 BFGS: 238 14:23:52 1162.050328 26.609549 BFGS: 239 14:23:52 1158.143442 26.498329 BFGS: 240 14:23:52 1154.251806 26.388641 BFGS: 241 14:23:52 1150.374844 26.279699 BFGS: 242 14:23:52 1146.512421 26.171131 BFGS: 243 14:23:52 1142.664425 26.062829 BFGS: 244 14:23:52 1138.830767 25.954787 BFGS: 245 14:23:52 1135.011374 25.847002 BFGS: 246 14:23:52 1131.206161 25.739926 BFGS: 247 14:23:52 1127.415012 25.633482 BFGS: 248 14:23:52 1123.637911 25.528058 BFGS: 249 14:23:52 1119.875014 25.422907 BFGS: 250 14:23:52 1116.126446 25.318027 BFGS: 251 14:23:52 1112.392307 25.213416 BFGS: 252 14:23:52 1108.672674 25.109075 BFGS: 253 14:23:52 1104.967609 25.005003 BFGS: 254 14:23:52 1101.277158 24.901200 BFGS: 255 14:23:52 1097.601354 24.797665 BFGS: 256 14:23:52 1093.940225 24.694398 BFGS: 257 14:23:52 1090.293789 24.591400 BFGS: 258 14:23:52 1086.662056 24.488705 BFGS: 259 14:23:52 1083.045026 24.386707 BFGS: 260 14:23:52 1079.443632 24.285063 BFGS: 261 14:23:52 1075.857800 24.183764 BFGS: 262 14:23:52 1072.287462 24.082797 BFGS: 263 14:23:53 1068.732556 23.982156 BFGS: 264 14:23:53 1065.193026 23.881833 BFGS: 265 14:23:53 1061.668818 23.781824 BFGS: 266 14:23:53 1058.159856 23.682184 BFGS: 267 14:23:53 1054.666969 23.582854 BFGS: 268 14:23:53 1051.190173 23.483830 BFGS: 269 14:23:53 1047.729404 23.385115 BFGS: 270 14:23:53 1044.284576 23.286892 BFGS: 271 14:23:53 1040.856217 23.189048 BFGS: 272 14:23:53 1037.444817 23.091617 BFGS: 273 14:23:53 1034.051296 22.994824 BFGS: 274 14:23:53 1030.675383 22.899356 BFGS: 275 14:23:53 1027.316649 22.804542 BFGS: 276 14:23:53 1023.974985 22.710782 BFGS: 277 14:23:53 1020.650340 22.617339 BFGS: 278 14:23:53 1017.342697 22.524330 BFGS: 279 14:23:53 1014.051780 22.434964 BFGS: 280 14:23:53 1010.775397 22.346532 BFGS: 281 14:23:53 1007.513138 22.259625 BFGS: 282 14:23:53 1004.264224 22.173408 BFGS: 283 14:23:53 1001.028317 22.088645 BFGS: 284 14:23:53 997.804749 22.004116 BFGS: 285 14:23:53 994.593489 21.919821 BFGS: 286 14:23:53 991.394494 21.836094 BFGS: 287 14:23:53 988.207589 21.753720 BFGS: 288 14:23:53 985.032064 21.672205 BFGS: 289 14:23:53 981.867477 21.592044 BFGS: 290 14:23:53 978.713212 21.512075 BFGS: 291 14:23:53 975.569241 21.432293 BFGS: 292 14:23:53 972.435545 21.352697 BFGS: 293 14:23:53 969.312110 21.273283 BFGS: 294 14:23:53 966.198923 21.194051 BFGS: 295 14:23:53 963.095966 21.115023 BFGS: 296 14:23:53 960.003351 21.036189 BFGS: 297 14:23:53 956.921194 20.957534 BFGS: 298 14:23:53 953.849535 20.879062 BFGS: 299 14:23:53 950.788399 20.800772 BFGS: 300 14:23:53 947.737770 20.723708 BFGS: 301 14:23:53 944.696941 20.647241 BFGS: 302 14:23:53 941.665610 20.572248 BFGS: 303 14:23:53 938.643296 20.497491 BFGS: 304 14:23:53 935.631325 20.423012 BFGS: 305 14:23:53 932.630023 20.348776 BFGS: 306 14:23:53 929.639562 20.274728 BFGS: 307 14:23:54 926.659860 20.200868 BFGS: 308 14:23:54 923.690845 20.127198 BFGS: 309 14:23:54 920.732442 20.054015 BFGS: 310 14:23:54 917.784754 19.981424 BFGS: 311 14:23:54 914.848010 19.909287 BFGS: 312 14:23:54 911.922269 19.837793 BFGS: 313 14:23:54 909.007770 19.766518 BFGS: 314 14:23:54 906.104355 19.695456 BFGS: 315 14:23:54 903.211886 19.624604 BFGS: 316 14:23:54 900.330245 19.553957 BFGS: 317 14:23:54 897.459330 19.483513 BFGS: 318 14:23:54 894.599049 19.413268 BFGS: 319 14:23:54 891.749320 19.343221 BFGS: 320 14:23:54 888.910070 19.273368 BFGS: 321 14:23:54 886.081231 19.203709 BFGS: 322 14:23:54 883.262742 19.134240 BFGS: 323 14:23:54 880.454544 19.064961 BFGS: 324 14:23:54 877.656585 18.995870 BFGS: 325 14:23:54 874.868812 18.926965 BFGS: 326 14:23:54 872.091180 18.858245 BFGS: 327 14:23:54 869.323641 18.789709 BFGS: 328 14:23:54 866.566137 18.721699 BFGS: 329 14:23:54 863.818462 18.653875 BFGS: 330 14:23:54 861.080561 18.586234 BFGS: 331 14:23:54 858.352381 18.518773 BFGS: 332 14:23:54 855.633874 18.451491 BFGS: 333 14:23:54 852.924994 18.384385 BFGS: 334 14:23:54 850.225699 18.317454 BFGS: 335 14:23:54 847.535947 18.250697 BFGS: 336 14:23:54 844.855699 18.184111 BFGS: 337 14:23:54 842.184918 18.117695 BFGS: 338 14:23:54 839.523569 18.051448 BFGS: 339 14:23:54 836.871617 17.985369 BFGS: 340 14:23:54 834.229020 17.919523 BFGS: 341 14:23:54 831.595830 17.854261 BFGS: 342 14:23:54 828.972143 17.789216 BFGS: 343 14:23:54 826.357855 17.725510 BFGS: 344 14:23:54 823.752480 17.662989 BFGS: 345 14:23:54 821.155457 17.601275 BFGS: 346 14:23:54 818.566297 17.539797 BFGS: 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14:24:15 9.208736 0.379716 BFGS: 1873 14:24:15 9.167568 0.379866 BFGS: 1874 14:24:15 9.126511 0.379995 BFGS: 1875 14:24:15 9.085563 0.380104 BFGS: 1876 14:24:16 9.044726 0.380193 BFGS: 1877 14:24:16 9.004000 0.380263 BFGS: 1878 14:24:16 8.963383 0.380315 BFGS: 1879 14:24:16 8.922877 0.380348 BFGS: 1880 14:24:16 8.882480 0.380364 BFGS: 1881 14:24:16 8.842193 0.380362 BFGS: 1882 14:24:16 8.802016 0.380343 BFGS: 1883 14:24:16 8.761948 0.380308 BFGS: 1884 14:24:16 8.721990 0.380256 BFGS: 1885 14:24:16 8.682141 0.380189 BFGS: 1886 14:24:16 8.642401 0.380107 BFGS: 1887 14:24:16 8.602771 0.380009 BFGS: 1888 14:24:16 8.563249 0.379897 BFGS: 1889 14:24:16 8.523836 0.379770 BFGS: 1890 14:24:16 8.484532 0.379630 BFGS: 1891 14:24:16 8.445337 0.379476 BFGS: 1892 14:24:16 8.406251 0.379308 BFGS: 1893 14:24:16 8.367273 0.379127 BFGS: 1894 14:24:16 8.328403 0.378934 BFGS: 1895 14:24:16 8.289642 0.378728 BFGS: 1896 14:24:16 8.250989 0.378509 BFGS: 1897 14:24:16 8.212445 0.378279 BFGS: 1898 14:24:16 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0.290296 BFGS: 2030 14:24:18 4.040057 0.289364 BFGS: 2031 14:24:18 4.015867 0.288430 BFGS: 2032 14:24:18 3.991783 0.287493 BFGS: 2033 14:24:18 3.967806 0.286554 BFGS: 2034 14:24:18 3.943936 0.285612 BFGS: 2035 14:24:18 3.920172 0.284668 BFGS: 2036 14:24:18 3.896514 0.283722 BFGS: 2037 14:24:18 3.872963 0.282773 BFGS: 2038 14:24:18 3.849541 0.281822 BFGS: 2039 14:24:18 3.826260 0.280891 BFGS: 2040 14:24:18 3.803119 0.279978 BFGS: 2041 14:24:18 3.780113 0.279080 BFGS: 2042 14:24:18 3.757241 0.278198 BFGS: 2043 14:24:18 3.734501 0.277328 BFGS: 2044 14:24:18 3.711890 0.276470 BFGS: 2045 14:24:19 3.689407 0.275622 BFGS: 2046 14:24:19 3.667125 0.274788 BFGS: 2047 14:24:19 3.645093 0.273993 BFGS: 2048 14:24:19 3.623302 0.273235 BFGS: 2049 14:24:19 3.601746 0.272512 BFGS: 2050 14:24:19 3.580416 0.271820 BFGS: 2051 14:24:19 3.559307 0.271157 BFGS: 2052 14:24:19 3.538411 0.270521 BFGS: 2053 14:24:19 3.517723 0.269910 BFGS: 2054 14:24:19 3.497235 0.269322 BFGS: 2055 14:24:19 3.476943 0.268755 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14:24:19 2.984849 0.256605 BFGS: 2083 14:24:19 2.968167 0.256158 BFGS: 2084 14:24:19 2.951567 0.255705 BFGS: 2085 14:24:19 2.935046 0.255247 BFGS: 2086 14:24:19 2.918603 0.254784 BFGS: 2087 14:24:19 2.902236 0.254315 BFGS: 2088 14:24:19 2.885942 0.254232 BFGS: 2089 14:24:19 2.869719 0.258280 BFGS: 2090 14:24:19 2.853567 0.262245 BFGS: 2091 14:24:19 2.837482 0.266126 BFGS: 2092 14:24:19 2.821465 0.269923 BFGS: 2093 14:24:19 2.805513 0.273638 BFGS: 2094 14:24:19 2.789624 0.277271 BFGS: 2095 14:24:19 2.773797 0.280822 BFGS: 2096 14:24:19 2.758032 0.284292 BFGS: 2097 14:24:20 2.742326 0.287681 BFGS: 2098 14:24:20 2.726678 0.290990 BFGS: 2099 14:24:20 2.711088 0.294219 BFGS: 2100 14:24:20 2.695554 0.297370 BFGS: 2101 14:24:20 2.680075 0.300442 BFGS: 2102 14:24:20 2.664650 0.303436 BFGS: 2103 14:24:20 2.649279 0.306352 BFGS: 2104 14:24:20 2.633960 0.309193 BFGS: 2105 14:24:20 2.618692 0.311957 BFGS: 2106 14:24:20 2.603475 0.314646 BFGS: 2107 14:24:20 2.588308 0.317261 BFGS: 2108 14:24:20 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BFGS: 2161 14:24:21 1.834313 0.367985 BFGS: 2162 14:24:21 1.821518 0.367620 BFGS: 2163 14:24:21 1.808767 0.367219 BFGS: 2164 14:24:21 1.796060 0.366784 BFGS: 2165 14:24:21 1.783397 0.366316 BFGS: 2166 14:24:21 1.770779 0.365814 BFGS: 2167 14:24:21 1.758205 0.365279 BFGS: 2168 14:24:21 1.745675 0.364712 BFGS: 2169 14:24:21 1.733191 0.364113 BFGS: 2170 14:24:21 1.720751 0.363484 BFGS: 2171 14:24:21 1.708357 0.362824 BFGS: 2172 14:24:21 1.696008 0.362134 BFGS: 2173 14:24:21 1.683704 0.361414 BFGS: 2174 14:24:21 1.671446 0.360665 BFGS: 2175 14:24:21 1.659234 0.359888 BFGS: 2176 14:24:21 1.647068 0.359083 BFGS: 2177 14:24:21 1.634947 0.358251 BFGS: 2178 14:24:21 1.622873 0.357391 BFGS: 2179 14:24:21 1.610846 0.356505 BFGS: 2180 14:24:21 1.598865 0.355593 BFGS: 2181 14:24:21 1.586930 0.354656 BFGS: 2182 14:24:21 1.575042 0.353693 BFGS: 2183 14:24:21 1.563202 0.352706 BFGS: 2184 14:24:21 1.551408 0.351694 BFGS: 2185 14:24:21 1.539662 0.350659 BFGS: 2186 14:24:21 1.527963 0.349600 BFGS: 2187 14:24:21 1.516312 0.348518 BFGS: 2188 14:24:21 1.504709 0.347414 BFGS: 2189 14:24:21 1.493153 0.346288 BFGS: 2190 14:24:21 1.481645 0.345140 BFGS: 2191 14:24:21 1.470186 0.343971 BFGS: 2192 14:24:21 1.458775 0.342781 BFGS: 2193 14:24:21 1.447412 0.341571 BFGS: 2194 14:24:21 1.436098 0.340340 BFGS: 2195 14:24:21 1.424833 0.339090 BFGS: 2196 14:24:21 1.413616 0.337821 BFGS: 2197 14:24:21 1.402448 0.336532 BFGS: 2198 14:24:21 1.391330 0.335225 BFGS: 2199 14:24:21 1.380261 0.333900 BFGS: 2200 14:24:21 1.369241 0.332556 BFGS: 2201 14:24:21 1.358270 0.331195 BFGS: 2202 14:24:21 1.347350 0.329817 BFGS: 2203 14:24:21 1.336479 0.328422 BFGS: 2204 14:24:21 1.325657 0.327010 BFGS: 2205 14:24:21 1.314886 0.325582 BFGS: 2206 14:24:21 1.304165 0.324139 BFGS: 2207 14:24:21 1.293488 0.322679 BFGS: 2208 14:24:21 1.282859 0.321211 BFGS: 2209 14:24:21 1.272280 0.319735 BFGS: 2210 14:24:21 1.261749 0.318250 BFGS: 2211 14:24:21 1.251266 0.316758 BFGS: 2212 14:24:21 1.240832 0.315259 BFGS: 2213 14:24:21 1.230447 0.313752 BFGS: 2214 14:24:21 1.220110 0.312239 BFGS: 2215 14:24:21 1.209822 0.310718 BFGS: 2216 14:24:21 1.199582 0.309191 BFGS: 2217 14:24:21 1.189390 0.307658 BFGS: 2218 14:24:21 1.179246 0.306119 BFGS: 2219 14:24:21 1.169151 0.304573 BFGS: 2220 14:24:21 1.159104 0.303022 BFGS: 2221 14:24:21 1.149106 0.301466 BFGS: 2222 14:24:21 1.139156 0.299904 BFGS: 2223 14:24:21 1.129254 0.298337 BFGS: 2224 14:24:21 1.119400 0.296765 BFGS: 2225 14:24:21 1.109595 0.295188 BFGS: 2226 14:24:21 1.099838 0.293606 BFGS: 2227 14:24:21 1.090129 0.292020 BFGS: 2228 14:24:21 1.080469 0.290430 BFGS: 2229 14:24:22 1.070857 0.288835 BFGS: 2230 14:24:22 1.061293 0.287237 BFGS: 2231 14:24:22 1.051778 0.285634 BFGS: 2232 14:24:22 1.042311 0.284028 BFGS: 2233 14:24:22 1.032893 0.282418 BFGS: 2234 14:24:22 1.023524 0.280805 BFGS: 2235 14:24:22 1.014203 0.279189 BFGS: 2236 14:24:22 1.004931 0.277569 BFGS: 2237 14:24:22 0.995707 0.275946 BFGS: 2238 14:24:22 0.986532 0.274321 BFGS: 2239 14:24:22 0.977406 0.272692 BFGS: 2240 14:24:22 0.968328 0.271061 BFGS: 2241 14:24:22 0.959300 0.269427 BFGS: 2242 14:24:22 0.950320 0.267791 BFGS: 2243 14:24:22 0.941390 0.266152 BFGS: 2244 14:24:22 0.932508 0.264511 BFGS: 2245 14:24:22 0.923675 0.262868 BFGS: 2246 14:24:22 0.914892 0.261223 BFGS: 2247 14:24:22 0.906157 0.259576 BFGS: 2248 14:24:22 0.897472 0.257927 BFGS: 2249 14:24:22 0.888836 0.256276 BFGS: 2250 14:24:22 0.880250 0.254624 BFGS: 2251 14:24:22 0.871713 0.252970 BFGS: 2252 14:24:22 0.863225 0.251314 BFGS: 2253 14:24:22 0.854787 0.249657 BFGS: 2254 14:24:22 0.846398 0.247999 BFGS: 2255 14:24:22 0.838059 0.246339 BFGS: 2256 14:24:22 0.829769 0.244679 BFGS: 2257 14:24:22 0.821529 0.243017 BFGS: 2258 14:24:22 0.813339 0.241354 BFGS: 2259 14:24:22 0.805199 0.239691 BFGS: 2260 14:24:22 0.797108 0.238026 BFGS: 2261 14:24:22 0.789067 0.236361 BFGS: 2262 14:24:22 0.781076 0.234696 BFGS: 2263 14:24:22 0.773141 0.233036 BFGS: 2264 14:24:22 0.765260 0.231380 BFGS: 2265 14:24:22 0.757434 0.229728 BFGS: 2266 14:24:22 0.749663 0.228080 BFGS: 2267 14:24:22 0.741946 0.226436 BFGS: 2268 14:24:22 0.734283 0.224796 BFGS: 2269 14:24:22 0.726675 0.223160 BFGS: 2270 14:24:22 0.719120 0.221529 BFGS: 2271 14:24:22 0.711620 0.219901 BFGS: 2272 14:24:22 0.704173 0.218277 BFGS: 2273 14:24:22 0.696779 0.216658 BFGS: 2274 14:24:22 0.689439 0.215042 BFGS: 2275 14:24:22 0.682152 0.213431 BFGS: 2276 14:24:22 0.674919 0.211824 BFGS: 2277 14:24:22 0.667738 0.210220 BFGS: 2278 14:24:22 0.660609 0.208621 BFGS: 2279 14:24:22 0.653534 0.207025 BFGS: 2280 14:24:22 0.646511 0.205434 BFGS: 2281 14:24:22 0.639540 0.203847 BFGS: 2282 14:24:22 0.632621 0.202263 BFGS: 2283 14:24:22 0.625755 0.200684 BFGS: 2284 14:24:22 0.618940 0.199108 BFGS: 2285 14:24:22 0.612177 0.197537 BFGS: 2286 14:24:22 0.605465 0.195970 BFGS: 2287 14:24:22 0.598805 0.194406 BFGS: 2288 14:24:22 0.592197 0.192847 BFGS: 2289 14:24:22 0.585639 0.191291 BFGS: 2290 14:24:22 0.579133 0.189739 BFGS: 2291 14:24:23 0.572677 0.188192 BFGS: 2292 14:24:23 0.566272 0.186648 BFGS: 2293 14:24:23 0.559917 0.185108 BFGS: 2294 14:24:23 0.553613 0.183572 BFGS: 2295 14:24:23 0.547359 0.182040 BFGS: 2296 14:24:23 0.541156 0.180512 BFGS: 2297 14:24:23 0.535002 0.178988 BFGS: 2298 14:24:23 0.528898 0.177467 BFGS: 2299 14:24:23 0.522844 0.175951 BFGS: 2300 14:24:23 0.516839 0.174438 BFGS: 2301 14:24:23 0.510884 0.172929 BFGS: 2302 14:24:23 0.504977 0.171424 BFGS: 2303 14:24:23 0.499120 0.169923 BFGS: 2304 14:24:23 0.493312 0.168426 BFGS: 2305 14:24:23 0.487553 0.166933 BFGS: 2306 14:24:23 0.481842 0.165444 BFGS: 2307 14:24:23 0.476179 0.163958 BFGS: 2308 14:24:23 0.470565 0.162476 BFGS: 2309 14:24:23 0.465000 0.160998 BFGS: 2310 14:24:23 0.459482 0.159524 BFGS: 2311 14:24:23 0.454012 0.158054 BFGS: 2312 14:24:23 0.448589 0.156587 BFGS: 2313 14:24:23 0.443214 0.155125 BFGS: 2314 14:24:23 0.437887 0.153666 BFGS: 2315 14:24:23 0.432607 0.152211 BFGS: 2316 14:24:23 0.427374 0.150759 BFGS: 2317 14:24:23 0.422187 0.149312 BFGS: 2318 14:24:23 0.417048 0.147868 BFGS: 2319 14:24:23 0.411955 0.146428 BFGS: 2320 14:24:23 0.406909 0.144992 BFGS: 2321 14:24:23 0.401908 0.143560 BFGS: 2322 14:24:23 0.396954 0.142131 BFGS: 2323 14:24:23 0.392046 0.140706 BFGS: 2324 14:24:23 0.387184 0.139285 BFGS: 2325 14:24:23 0.382367 0.137868 BFGS: 2326 14:24:23 0.377596 0.136455 BFGS: 2327 14:24:23 0.372869 0.135045 BFGS: 2328 14:24:23 0.368180 0.133641 BFGS: 2329 14:24:23 0.363526 0.132243 BFGS: 2330 14:24:23 0.358908 0.130852 BFGS: 2331 14:24:23 0.354325 0.129468 BFGS: 2332 14:24:23 0.349776 0.128090 BFGS: 2333 14:24:23 0.345262 0.126719 BFGS: 2334 14:24:23 0.340782 0.125354 BFGS: 2335 14:24:23 0.336336 0.123996 BFGS: 2336 14:24:23 0.331924 0.122645 BFGS: 2337 14:24:23 0.327545 0.121300 BFGS: 2338 14:24:23 0.323200 0.119961 BFGS: 2339 14:24:23 0.318888 0.118629 BFGS: 2340 14:24:23 0.314609 0.117304 BFGS: 2341 14:24:23 0.310363 0.115985 BFGS: 2342 14:24:23 0.306150 0.114672 BFGS: 2343 14:24:23 0.301969 0.113366 BFGS: 2344 14:24:24 0.297820 0.112067 BFGS: 2345 14:24:24 0.293704 0.110774 BFGS: 2346 14:24:24 0.289619 0.109487 BFGS: 2347 14:24:24 0.285567 0.108207 BFGS: 2348 14:24:24 0.281546 0.106932 BFGS: 2349 14:24:24 0.277556 0.105665 BFGS: 2350 14:24:24 0.273597 0.104404 BFGS: 2351 14:24:24 0.269671 0.103151 BFGS: 2352 14:24:24 0.265775 0.101905 BFGS: 2353 14:24:24 0.261911 0.100667 BFGS: 2354 14:24:24 0.258078 0.099436 BFGS: 2355 14:24:24 0.254276 0.098213 BFGS: 2356 14:24:24 0.250505 0.096997 BFGS: 2357 14:24:24 0.246765 0.095789 BFGS: 2358 14:24:24 0.243055 0.094588 BFGS: 2359 14:24:24 0.239375 0.093395 BFGS: 2360 14:24:24 0.235725 0.092209 BFGS: 2361 14:24:24 0.232106 0.091030 BFGS: 2362 14:24:24 0.228516 0.089859 BFGS: 2363 14:24:24 0.224956 0.088696 BFGS: 2364 14:24:24 0.221426 0.087539 BFGS: 2365 14:24:24 0.217926 0.086391 BFGS: 2366 14:24:24 0.214455 0.085249 BFGS: 2367 14:24:24 0.211013 0.084115 BFGS: 2368 14:24:24 0.207601 0.082989 BFGS: 2369 14:24:24 0.204219 0.081869 BFGS: 2370 14:24:24 0.200865 0.080757 BFGS: 2371 14:24:24 0.197541 0.079653 BFGS: 2372 14:24:24 0.194246 0.078555 BFGS: 2373 14:24:24 0.190979 0.077465 BFGS: 2374 14:24:24 0.187742 0.076382 BFGS: 2375 14:24:24 0.184534 0.075306 BFGS: 2376 14:24:24 0.181354 0.074237 BFGS: 2377 14:24:24 0.178203 0.073176 BFGS: 2378 14:24:24 0.175081 0.072121 BFGS: 2379 14:24:24 0.171988 0.071074 BFGS: 2380 14:24:24 0.168924 0.070034 BFGS: 2381 14:24:24 0.165887 0.069000 BFGS: 2382 14:24:24 0.162880 0.067974 BFGS: 2383 14:24:24 0.159901 0.066954 BFGS: 2384 14:24:24 0.156951 0.065942 BFGS: 2385 14:24:24 0.154028 0.064936 BFGS: 2386 14:24:24 0.151135 0.063938 BFGS: 2387 14:24:24 0.148269 0.062946 BFGS: 2388 14:24:24 0.145432 0.061961 BFGS: 2389 14:24:24 0.142624 0.060982 BFGS: 2390 14:24:24 0.139843 0.060011 BFGS: 2391 14:24:24 0.137091 0.059046 BFGS: 2392 14:24:24 0.134367 0.058088 BFGS: 2393 14:24:24 0.131671 0.057136 BFGS: 2394 14:24:24 0.129003 0.056191 BFGS: 2395 14:24:24 0.126364 0.055253 BFGS: 2396 14:24:25 0.123752 0.054321 BFGS: 2397 14:24:25 0.121169 0.053396 BFGS: 2398 14:24:25 0.118613 0.052477 BFGS: 2399 14:24:25 0.116085 0.051565 BFGS: 2400 14:24:25 0.113586 0.050916 BFGS: 2401 14:24:25 0.111114 0.050553 BFGS: 2402 14:24:25 0.108670 0.050186 BFGS: 2403 14:24:25 0.106254 0.049815 BFGS: 2404 14:24:25 0.103866 0.049440 BFGS: 2405 14:24:25 0.101506 0.049061 BFGS: 2406 14:24:25 0.099174 0.048679 BFGS: 2407 14:24:25 0.096869 0.048294 BFGS: 2408 14:24:25 0.094592 0.047905 BFGS: 2409 14:24:25 0.092343 0.047512 BFGS: 2410 14:24:25 0.090122 0.047117 BFGS: 2411 14:24:25 0.087928 0.046718 BFGS: 2412 14:24:25 0.085762 0.046315 BFGS: 2413 14:24:25 0.083623 0.045910 BFGS: 2414 14:24:25 0.081512 0.045502 BFGS: 2415 14:24:25 0.079429 0.045090 BFGS: 2416 14:24:25 0.077373 0.044675 BFGS: 2417 14:24:25 0.075345 0.044258 BFGS: 2418 14:24:25 0.073344 0.043837 BFGS: 2419 14:24:25 0.071371 0.043414 BFGS: 2420 14:24:25 0.069425 0.042988 BFGS: 2421 14:24:25 0.067507 0.042559 BFGS: 2422 14:24:25 0.065616 0.042127 BFGS: 2423 14:24:25 0.063753 0.041648 BFGS: 2424 14:24:25 0.061917 0.041146 BFGS: 2425 14:24:25 0.060109 0.040645 BFGS: 2426 14:24:25 0.058329 0.040142 BFGS: 2427 14:24:25 0.056576 0.039640 BFGS: 2428 14:24:25 0.054852 0.039137 BFGS: 2429 14:24:25 0.053154 0.038633 BFGS: 2430 14:24:25 0.051485 0.038130 BFGS: 2431 14:24:25 0.049842 0.037626 BFGS: 2432 14:24:25 0.048228 0.037121 BFGS: 2433 14:24:25 0.046641 0.036616 BFGS: 2434 14:24:25 0.045081 0.036111 BFGS: 2435 14:24:25 0.043548 0.035605 BFGS: 2436 14:24:25 0.042043 0.035099 BFGS: 2437 14:24:25 0.040565 0.034592 BFGS: 2438 14:24:25 0.039114 0.034085 BFGS: 2439 14:24:25 0.037691 0.033577 BFGS: 2440 14:24:25 0.036294 0.033069 BFGS: 2441 14:24:25 0.034925 0.032561 BFGS: 2442 14:24:25 0.033583 0.032052 BFGS: 2443 14:24:25 0.032268 0.031543 BFGS: 2444 14:24:25 0.030980 0.031033 BFGS: 2445 14:24:25 0.029718 0.030523 BFGS: 2446 14:24:25 0.028484 0.030012 BFGS: 2447 14:24:25 0.027277 0.029501 BFGS: 2448 14:24:25 0.026096 0.028990 BFGS: 2449 14:24:25 0.024942 0.028478 BFGS: 2450 14:24:25 0.023815 0.027966 BFGS: 2451 14:24:25 0.022715 0.027453 BFGS: 2452 14:24:25 0.021641 0.026940 BFGS: 2453 14:24:25 0.020595 0.026427 BFGS: 2454 14:24:25 0.019574 0.025913 BFGS: 2455 14:24:25 0.018581 0.025399 BFGS: 2456 14:24:25 0.017613 0.024884 BFGS: 2457 14:24:25 0.016673 0.024369 BFGS: 2458 14:24:25 0.015759 0.023854 BFGS: 2459 14:24:25 0.014871 0.023338 BFGS: 2460 14:24:25 0.014010 0.022822 BFGS: 2461 14:24:25 0.013175 0.022306 BFGS: 2462 14:24:25 0.012366 0.021789 BFGS: 2463 14:24:25 0.011584 0.021273 BFGS: 2464 14:24:25 0.010828 0.020756 BFGS: 2465 14:24:25 0.010099 0.020239 BFGS: 2466 14:24:25 0.009395 0.019722 BFGS: 2467 14:24:25 0.008718 0.019205 BFGS: 2468 14:24:25 0.008067 0.018688 BFGS: 2469 14:24:25 0.007442 0.018170 BFGS: 2470 14:24:25 0.006843 0.017653 BFGS: 2471 14:24:25 0.006270 0.017137 BFGS: 2472 14:24:25 0.005723 0.016620 BFGS: 2473 14:24:25 0.005202 0.016104 BFGS: 2474 14:24:25 0.004707 0.015588 BFGS: 2475 14:24:25 0.004238 0.015073 BFGS: 2476 14:24:25 0.003795 0.014559 BFGS: 2477 14:24:25 0.003377 0.014045 BFGS: 2478 14:24:25 0.002985 0.013533 BFGS: 2479 14:24:25 0.002619 0.013021 BFGS: 2480 14:24:25 0.002278 0.012512 BFGS: 2481 14:24:25 0.001963 0.012003 BFGS: 2482 14:24:25 0.001673 0.011497 BFGS: 2483 14:24:25 0.001408 0.010993 BFGS: 2484 14:24:25 0.001169 0.010492 BFGS: 2485 14:24:25 0.000955 0.009994 BFGS: 2486 14:24:25 0.000767 0.009328 BFGS: 2487 14:24:25 0.000599 0.008196 BFGS: 2488 14:24:25 0.000453 0.007066 BFGS: 2489 14:24:25 0.000327 0.005940 BFGS: 2490 14:24:25 0.000221 0.004817 BFGS: 2491 14:24:25 0.000137 0.003698 BFGS: 2492 14:24:25 0.000072 0.002662 BFGS: 2493 14:24:26 0.000029 0.002228 BFGS: 2494 14:24:26 0.000005 0.001754 BFGS: 2495 14:24:26 0.000001 0.000880 BFGS: 2496 14:24:26 0.000000 0.000346 BFGS: 2497 14:24:26 -0.000000 0.000000 BFGS: 2498 14:24:26 -0.000000 0.000000 Minimization converged after 2498 steps. Maximum force component: 6.260269124280988e-13 eV/Angstrom Maximum stress component: 1.7052876845552343e-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'] basis = [[3.33333330e-01 6.66666670e-01 8.80353480e-01] [6.66666663e-01 3.33333337e-01 8.80353480e-01] [6.66666663e-01 3.33333337e-01 1.19646520e-01] [3.33333330e-01 6.66666670e-01 1.19646520e-01] [7.09645528e-01 3.33333361e-09 1.47591157e-35] [9.99999997e-01 7.09645534e-01 3.49588712e-36] [2.90354466e-01 2.90354472e-01 1.04342397e-36] [2.90354466e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.90354472e-01 0.00000000e+00] [7.09645528e-01 7.09645534e-01 6.84302816e-36] [7.46286362e-01 4.92572734e-01 5.00000000e-01] [5.07427266e-01 2.53713638e-01 5.00000000e-01] [7.46286362e-01 2.53713638e-01 5.00000000e-01] [2.53713631e-01 5.07427272e-01 5.00000000e-01] [4.92572728e-01 7.46286369e-01 5.00000000e-01] [2.53713631e-01 7.46286369e-01 5.00000000e-01] [3.74370814e-01 3.33333361e-09 7.53525889e-01] [9.99999997e-01 3.74370820e-01 7.53525889e-01] [6.25629180e-01 6.25629186e-01 7.53525889e-01] [6.25629180e-01 3.33333361e-09 7.53525889e-01] [9.99999997e-01 6.25629186e-01 7.53525889e-01] [3.74370814e-01 3.74370820e-01 7.53525889e-01] [9.99999997e-01 3.74370820e-01 2.46474111e-01] [3.74370814e-01 3.33333361e-09 2.46474111e-01] [6.25629180e-01 6.25629186e-01 2.46474111e-01] [9.99999997e-01 6.25629186e-01 2.46474111e-01] [6.25629180e-01 3.33333361e-09 2.46474111e-01] [3.74370814e-01 3.74370820e-01 2.46474111e-01] [8.61775368e-01 7.23550747e-01 6.30563357e-01] [2.76449253e-01 1.38224632e-01 6.30563357e-01] [8.61775368e-01 1.38224632e-01 6.30563357e-01] [1.38224625e-01 2.76449260e-01 6.30563357e-01] [7.23550740e-01 8.61775375e-01 6.30563357e-01] [1.38224625e-01 8.61775375e-01 6.30563357e-01] [7.23550740e-01 8.61775375e-01 3.69436643e-01] [1.38224625e-01 2.76449260e-01 3.69436643e-01] [1.38224625e-01 8.61775375e-01 3.69436643e-01] [2.76449253e-01 1.38224632e-01 3.69436643e-01] [8.61775368e-01 7.23550747e-01 3.69436643e-01] [8.61775368e-01 1.38224632e-01 3.69436643e-01]] cellpar = Cell([[41.865686294206895, 3.768097825929714e-16, -2.960600139668346e-35], [-20.932843147103448, 36.256747877653176, -4.943306592710862e-35], [-3.4989844239652607e-35, -1.1768742228027116e-34, 41.8898573193602]]) 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] [ 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] [ 2.18521725e-29 6.26026912e-13 -1.10913165e-48] [-5.42155210e-13 -3.13013456e-13 9.37959703e-49] [ 5.42155210e-13 -3.13013456e-13 1.71171943e-49] [-1.38391677e-28 -6.26026912e-13 1.10913165e-48] [ 5.42155210e-13 3.13013456e-13 -9.37959703e-49] [-5.42155210e-13 3.13013456e-13 -1.71171943e-49] [ 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 = [-1.70528768e-16 -1.70528768e-16 -2.96936150e-87 -4.79091896e-52 -1.42439613e-52 -6.99145198e-32] energy per atom = -1.554312234475219e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0