element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP144_224_ij2k_l Parameter names: ['a', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6402', '0.86679988', '0.83285201', '0.47160972', '0.26268769', '0.31553669', '0.90101136', '0.73573295', '0.095456763', '0.56078114'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.61679988 0.11679988] [0.25 0.58285201 0.91714799] [0.22160972 0.22160972 0.01268769] [0.06553669 0.06553669 0.65101136] [0.48573295 0.84545676 0.31078114]] spacegroup = 224 cell = [[12.6402, 0, 0], [0, 12.6402, 0], [0, 0, 12.6402]] ========================================= Step Time Energy fmax BFGS: 0 15:56:52 -2694.238600 4.3354 BFGS: 1 15:56:52 -2706.250706 2.3230 BFGS: 2 15:56:52 -2708.791872 0.9396 BFGS: 3 15:56:52 -2709.901983 0.5503 BFGS: 4 15:56:53 -2710.404038 0.5741 BFGS: 5 15:56:53 -2710.640645 0.4148 BFGS: 6 15:56:53 -2710.778080 0.2161 BFGS: 7 15:56:53 -2710.848357 0.2608 BFGS: 8 15:56:53 -2710.913120 0.2361 BFGS: 9 15:56:53 -2710.961738 0.1758 BFGS: 10 15:56:53 -2710.985374 0.1776 BFGS: 11 15:56:53 -2710.996633 0.1673 BFGS: 12 15:56:53 -2711.004322 0.1551 BFGS: 13 15:56:53 -2711.000929 0.1468 BFGS: 14 15:56:53 -2711.004156 0.1442 BFGS: 15 15:56:53 -2711.007676 0.1437 BFGS: 16 15:56:53 -2711.015057 0.1432 BFGS: 17 15:56:53 -2711.036586 0.1404 BFGS: 18 15:56:53 -2711.057570 0.1360 BFGS: 19 15:56:53 -2711.072879 0.1359 BFGS: 20 15:56:53 -2711.095468 0.1413 BFGS: 21 15:56:53 -2711.111600 0.1418 BFGS: 22 15:56:53 -2711.127555 0.1389 BFGS: 23 15:56:54 -2711.142103 0.1334 BFGS: 24 15:56:54 -2711.170940 0.1260 BFGS: 25 15:56:54 -2711.184535 0.1175 BFGS: 26 15:56:54 -2711.195825 0.1081 BFGS: 27 15:56:54 -2711.215293 0.0982 BFGS: 28 15:56:54 -2711.224934 0.0879 BFGS: 29 15:56:54 -2711.250387 0.0778 BFGS: 30 15:56:54 -2711.257030 0.0675 BFGS: 31 15:56:54 -2711.262893 0.0574 BFGS: 32 15:56:54 -2711.267102 0.0477 BFGS: 33 15:56:54 -2711.276305 0.0384 BFGS: 34 15:56:54 -2711.278646 0.0299 BFGS: 35 15:56:54 -2711.279357 0.0240 BFGS: 36 15:56:54 -2711.280367 0.0082 BFGS: 37 15:56:54 -2711.280393 0.0027 BFGS: 38 15:56:54 -2711.280294 0.0006 BFGS: 39 15:56:54 -2711.280274 0.0002 BFGS: 40 15:56:54 -2711.280287 0.0001 BFGS: 41 15:56:55 -2711.280287 0.0000 BFGS: 42 15:56:55 -2711.280304 0.0000 BFGS: 43 15:56:55 -2711.280289 0.0000 BFGS: 44 15:56:55 -2711.280272 0.0000 BFGS: 45 15:56:55 -2711.280304 0.0000 BFGS: 46 15:56:55 -2711.280290 0.0000 BFGS: 47 15:56:55 -2711.280258 0.0000 BFGS: 48 15:56:55 -2711.280276 0.0000 BFGS: 49 15:56:55 -2711.280305 0.0000 BFGS: 50 15:56:55 -2711.280292 0.0000 BFGS: 51 15:56:55 -2711.280294 0.0000 BFGS: 52 15:56:55 -2711.280273 0.0000 BFGS: 53 15:56:55 -2711.280289 0.0000 BFGS: 54 15:56:55 -2711.280268 0.0000 BFGS: 55 15:56:55 -2711.280273 0.0000 BFGS: 56 15:56:56 -2711.280295 0.0000 BFGS: 57 15:56:56 -2711.280275 0.0000 BFGS: 58 15:56:56 -2711.280293 0.0000 BFGS: 59 15:56:56 -2711.280270 0.0000 BFGS: 60 15:56:56 -2711.280293 0.0000 BFGS: 61 15:56:56 -2711.280293 0.0000 BFGS: 62 15:56:56 -2711.280270 0.0000 BFGS: 63 15:56:56 -2711.280293 0.0000 BFGS: 64 15:56:56 -2711.280270 0.0000 BFGS: 65 15:56:56 -2711.280293 0.0000 BFGS: 66 15:56:56 -2711.280289 0.0000 BFGS: 67 15:56:56 -2711.280273 0.0000 BFGS: 68 15:56:56 -2711.280293 0.0000 BFGS: 69 15:56:56 -2711.280273 0.0000 BFGS: 70 15:56:56 -2711.280291 0.0000 BFGS: 71 15:56:56 -2711.280293 0.0000 BFGS: 72 15:56:56 -2711.280270 0.0000 BFGS: 73 15:56:56 -2711.280293 0.0000 BFGS: 74 15:56:57 -2711.280292 0.0000 BFGS: 75 15:56:57 -2711.280269 0.0000 BFGS: 76 15:56:57 -2711.280296 0.0000 BFGS: 77 15:56:57 -2711.280292 0.0000 BFGS: 78 15:56:57 -2711.280273 0.0000 BFGS: 79 15:56:57 -2711.280292 0.0000 BFGS: 80 15:56:57 -2711.280274 0.0000 BFGS: 81 15:56:57 -2711.280289 0.0000 BFGS: 82 15:56:57 -2711.280277 0.0000 BFGS: 83 15:56:57 -2711.280292 0.0000 BFGS: 84 15:56:57 -2711.280293 0.0000 BFGS: 85 15:56:57 -2711.280273 0.0000 BFGS: 86 15:56:57 -2711.280289 0.0000 BFGS: 87 15:56:57 -2711.280273 0.0000 BFGS: 88 15:56:57 -2711.280293 0.0000 BFGS: 89 15:56:57 -2711.280249 0.0000 BFGS: 90 15:56:57 -2711.280239 0.0000 BFGS: 91 15:56:58 -2711.280256 0.0000 BFGS: 92 15:56:58 -2711.280232 0.0000 BFGS: 93 15:56:58 -2711.280272 0.0000 BFGS: 94 15:56:58 -2711.280252 0.0000 BFGS: 95 15:56:58 -2711.280251 0.0000 BFGS: 96 15:56:58 -2711.280244 0.0000 BFGS: 97 15:56:58 -2711.280243 0.0000 BFGS: 98 15:56:58 -2711.280253 0.0000 BFGS: 99 15:56:58 -2711.280236 0.0000 BFGS: 100 15:56:58 -2711.280265 0.0000 BFGS: 101 15:56:58 -2711.280261 0.0000 BFGS: 102 15:56:58 -2711.280248 0.0000 BFGS: 103 15:56:58 -2711.280250 0.0000 BFGS: 104 15:56:58 -2711.280261 0.0000 BFGS: 105 15:56:58 -2711.280227 0.0000 BFGS: 106 15:56:58 -2711.280261 0.0000 BFGS: 107 15:56:58 -2711.280253 0.0000 BFGS: 108 15:56:59 -2711.280223 0.0000 BFGS: 109 15:56:59 -2711.280263 0.0000 BFGS: 110 15:56:59 -2711.280262 0.0000 BFGS: 111 15:56:59 -2711.280254 0.0000 BFGS: 112 15:56:59 -2711.280260 0.0000 BFGS: 113 15:56:59 -2711.280228 0.0000 BFGS: 114 15:56:59 -2711.280260 0.0000 BFGS: 115 15:56:59 -2711.280253 0.0000 BFGS: 116 15:56:59 -2711.280245 0.0000 BFGS: 117 15:56:59 -2711.280241 0.0000 BFGS: 118 15:56:59 -2711.280254 0.0000 BFGS: 119 15:56:59 -2711.280259 0.0000 BFGS: 120 15:56:59 -2711.280229 0.0000 BFGS: 121 15:56:59 -2711.280257 0.0000 BFGS: 122 15:56:59 -2711.280266 0.0000 BFGS: 123 15:56:59 -2711.280230 0.0000 BFGS: 124 15:56:59 -2711.280260 0.0000 BFGS: 125 15:56:59 -2711.280253 0.0000 BFGS: 126 15:57:00 -2711.280261 0.0000 BFGS: 127 15:57:00 -2711.280227 0.0000 BFGS: 128 15:57:00 -2711.280257 0.0000 BFGS: 129 15:57:00 -2711.280253 0.0000 BFGS: 130 15:57:00 -2711.280229 0.0000 BFGS: 131 15:57:00 -2711.280260 0.0000 BFGS: 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0.0000 BFGS: 158 15:57:01 -2711.280261 0.0000 BFGS: 159 15:57:01 -2711.280253 0.0000 BFGS: 160 15:57:01 -2711.280228 0.0000 BFGS: 161 15:57:01 -2711.280257 0.0000 BFGS: 162 15:57:02 -2711.280262 0.0000 BFGS: 163 15:57:02 -2711.280229 0.0000 BFGS: 164 15:57:02 -2711.280260 0.0000 BFGS: 165 15:57:02 -2711.280253 0.0000 BFGS: 166 15:57:02 -2711.280247 0.0000 BFGS: 167 15:57:02 -2711.280261 0.0000 BFGS: 168 15:57:02 -2711.280228 0.0000 BFGS: 169 15:57:02 -2711.280270 0.0000 BFGS: 170 15:57:02 -2711.280229 0.0000 BFGS: 171 15:57:02 -2711.280260 0.0000 BFGS: 172 15:57:02 -2711.280253 0.0000 BFGS: 173 15:57:02 -2711.280261 0.0000 BFGS: 174 15:57:02 -2711.280229 0.0000 BFGS: 175 15:57:02 -2711.280257 0.0000 BFGS: 176 15:57:02 -2711.280248 0.0000 BFGS: 177 15:57:02 -2711.280261 0.0000 BFGS: 178 15:57:02 -2711.280228 0.0000 BFGS: 179 15:57:02 -2711.280261 0.0000 BFGS: 180 15:57:03 -2711.280253 0.0000 BFGS: 181 15:57:03 -2711.280247 0.0000 BFGS: 182 15:57:03 -2711.280261 0.0000 BFGS: 183 15:57:03 -2711.280227 0.0000 BFGS: 184 15:57:03 -2711.280273 0.0000 BFGS: 185 15:57:03 -2711.280247 0.0000 BFGS: 186 15:57:03 -2711.280260 0.0000 BFGS: 187 15:57:03 -2711.280228 0.0000 BFGS: 188 15:57:03 -2711.280261 0.0000 BFGS: 189 15:57:03 -2711.280248 0.0000 BFGS: 190 15:57:03 -2711.280260 0.0000 BFGS: 191 15:57:03 -2711.280228 0.0000 BFGS: 192 15:57:03 -2711.280258 0.0000 BFGS: 193 15:57:03 -2711.280234 0.0000 BFGS: 194 15:57:03 -2711.280261 0.0000 BFGS: 195 15:57:03 -2711.280248 0.0000 BFGS: 196 15:57:03 -2711.280260 0.0000 BFGS: 197 15:57:04 -2711.280228 0.0000 BFGS: 198 15:57:04 -2711.280258 0.0000 BFGS: 199 15:57:04 -2711.280253 0.0000 BFGS: 200 15:57:04 -2711.280233 0.0000 BFGS: 201 15:57:04 -2711.280263 0.0000 BFGS: 202 15:57:04 -2711.280245 0.0000 BFGS: 203 15:57:04 -2711.280262 0.0000 BFGS: 204 15:57:04 -2711.280228 0.0000 BFGS: 205 15:57:04 -2711.280270 0.0000 BFGS: 206 15:57:04 -2711.280248 0.0000 BFGS: 207 15:57:04 -2711.280261 0.0000 BFGS: 208 15:57:04 -2711.280229 0.0000 BFGS: 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-2711.280253 0.0000 BFGS: 338 15:57:12 -2711.280228 0.0000 BFGS: 339 15:57:12 -2711.280257 0.0000 BFGS: 340 15:57:12 -2711.280262 0.0000 BFGS: 341 15:57:12 -2711.280229 0.0000 BFGS: 342 15:57:12 -2711.280260 0.0000 BFGS: 343 15:57:12 -2711.280253 0.0000 BFGS: 344 15:57:12 -2711.280247 0.0000 BFGS: 345 15:57:12 -2711.280261 0.0000 BFGS: 346 15:57:12 -2711.280228 0.0000 BFGS: 347 15:57:12 -2711.280270 0.0000 BFGS: 348 15:57:12 -2711.280229 0.0000 BFGS: 349 15:57:12 -2711.280260 0.0000 BFGS: 350 15:57:12 -2711.280253 0.0000 BFGS: 351 15:57:13 -2711.280261 0.0000 BFGS: 352 15:57:13 -2711.280229 0.0000 BFGS: 353 15:57:13 -2711.280257 0.0000 BFGS: 354 15:57:13 -2711.280248 0.0000 BFGS: 355 15:57:13 -2711.280261 0.0000 BFGS: 356 15:57:13 -2711.280228 0.0000 BFGS: 357 15:57:13 -2711.280261 0.0000 BFGS: 358 15:57:13 -2711.280253 0.0000 BFGS: 359 15:57:13 -2711.280247 0.0000 BFGS: 360 15:57:13 -2711.280261 0.0000 BFGS: 361 15:57:13 -2711.280227 0.0000 BFGS: 362 15:57:13 -2711.280273 0.0000 BFGS: 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-2711.280261 0.0000 BFGS: 9780 16:06:29 -2711.280228 0.0000 BFGS: 9781 16:06:29 -2711.280270 0.0000 BFGS: 9782 16:06:29 -2711.280229 0.0000 BFGS: 9783 16:06:29 -2711.280260 0.0000 BFGS: 9784 16:06:29 -2711.280253 0.0000 BFGS: 9785 16:06:29 -2711.280261 0.0000 BFGS: 9786 16:06:29 -2711.280229 0.0000 BFGS: 9787 16:06:29 -2711.280257 0.0000 BFGS: 9788 16:06:29 -2711.280248 0.0000 BFGS: 9789 16:06:29 -2711.280261 0.0000 BFGS: 9790 16:06:30 -2711.280228 0.0000 BFGS: 9791 16:06:30 -2711.280261 0.0000 BFGS: 9792 16:06:30 -2711.280253 0.0000 BFGS: 9793 16:06:30 -2711.280247 0.0000 BFGS: 9794 16:06:30 -2711.280261 0.0000 BFGS: 9795 16:06:30 -2711.280227 0.0000 BFGS: 9796 16:06:30 -2711.280273 0.0000 BFGS: 9797 16:06:30 -2711.280247 0.0000 BFGS: 9798 16:06:30 -2711.280260 0.0000 BFGS: 9799 16:06:30 -2711.280228 0.0000 BFGS: 9800 16:06:30 -2711.280261 0.0000 BFGS: 9801 16:06:30 -2711.280248 0.0000 BFGS: 9802 16:06:30 -2711.280260 0.0000 BFGS: 9803 16:06:30 -2711.280228 0.0000 BFGS: 9804 16:06:30 -2711.280258 0.0000 BFGS: 9805 16:06:30 -2711.280234 0.0000 BFGS: 9806 16:06:30 -2711.280261 0.0000 BFGS: 9807 16:06:30 -2711.280248 0.0000 BFGS: 9808 16:06:31 -2711.280260 0.0000 BFGS: 9809 16:06:31 -2711.280228 0.0000 BFGS: 9810 16:06:31 -2711.280258 0.0000 BFGS: 9811 16:06:31 -2711.280253 0.0000 BFGS: 9812 16:06:31 -2711.280233 0.0000 BFGS: 9813 16:06:31 -2711.280263 0.0000 BFGS: 9814 16:06:31 -2711.280245 0.0000 BFGS: 9815 16:06:31 -2711.280262 0.0000 BFGS: 9816 16:06:31 -2711.280228 0.0000 BFGS: 9817 16:06:31 -2711.280270 0.0000 BFGS: 9818 16:06:31 -2711.280248 0.0000 BFGS: 9819 16:06:31 -2711.280261 0.0000 BFGS: 9820 16:06:31 -2711.280229 0.0000 BFGS: 9821 16:06:31 -2711.280260 0.0000 BFGS: 9822 16:06:31 -2711.280253 0.0000 BFGS: 9823 16:06:31 -2711.280256 0.0000 BFGS: 9824 16:06:31 -2711.280251 0.0000 BFGS: 9825 16:06:32 -2711.280227 0.0000 BFGS: 9826 16:06:32 -2711.280261 0.0000 BFGS: 9827 16:06:32 -2711.280248 0.0000 BFGS: 9828 16:06:32 -2711.280261 0.0000 BFGS: 9829 16:06:32 -2711.280228 0.0000 BFGS: 9830 16:06:32 -2711.280257 0.0000 BFGS: 9831 16:06:32 -2711.280229 0.0000 BFGS: 9832 16:06:32 -2711.280260 0.0000 BFGS: 9833 16:06:32 -2711.280253 0.0000 BFGS: 9834 16:06:32 -2711.280261 0.0000 BFGS: 9835 16:06:32 -2711.280229 0.0000 BFGS: 9836 16:06:32 -2711.280269 0.0000 BFGS: 9837 16:06:32 -2711.280247 0.0000 BFGS: 9838 16:06:32 -2711.280260 0.0000 BFGS: 9839 16:06:32 -2711.280229 0.0000 BFGS: 9840 16:06:32 -2711.280260 0.0000 BFGS: 9841 16:06:32 -2711.280252 0.0000 BFGS: 9842 16:06:32 -2711.280229 0.0000 BFGS: 9843 16:06:33 -2711.280257 0.0000 BFGS: 9844 16:06:33 -2711.280262 0.0000 BFGS: 9845 16:06:33 -2711.280228 0.0000 BFGS: 9846 16:06:33 -2711.280261 0.0000 BFGS: 9847 16:06:33 -2711.280253 0.0000 BFGS: 9848 16:06:33 -2711.280247 0.0000 BFGS: 9849 16:06:33 -2711.280260 0.0000 BFGS: 9850 16:06:33 -2711.280228 0.0000 BFGS: 9851 16:06:33 -2711.280273 0.0000 BFGS: 9852 16:06:33 -2711.280247 0.0000 BFGS: 9853 16:06:33 -2711.280260 0.0000 BFGS: 9854 16:06:33 -2711.280228 0.0000 BFGS: 9855 16:06:33 -2711.280258 0.0000 BFGS: 9856 16:06:33 -2711.280248 0.0000 BFGS: 9857 16:06:33 -2711.280261 0.0000 BFGS: 9858 16:06:33 -2711.280228 0.0000 BFGS: 9859 16:06:33 -2711.280261 0.0000 BFGS: 9860 16:06:33 -2711.280253 0.0000 BFGS: 9861 16:06:34 -2711.280228 0.0000 BFGS: 9862 16:06:34 -2711.280257 0.0000 BFGS: 9863 16:06:34 -2711.280262 0.0000 BFGS: 9864 16:06:34 -2711.280229 0.0000 BFGS: 9865 16:06:34 -2711.280260 0.0000 BFGS: 9866 16:06:34 -2711.280253 0.0000 BFGS: 9867 16:06:34 -2711.280247 0.0000 BFGS: 9868 16:06:34 -2711.280261 0.0000 BFGS: 9869 16:06:34 -2711.280228 0.0000 BFGS: 9870 16:06:34 -2711.280270 0.0000 BFGS: 9871 16:06:34 -2711.280229 0.0000 BFGS: 9872 16:06:34 -2711.280260 0.0000 BFGS: 9873 16:06:34 -2711.280253 0.0000 BFGS: 9874 16:06:34 -2711.280261 0.0000 BFGS: 9875 16:06:34 -2711.280229 0.0000 BFGS: 9876 16:06:34 -2711.280257 0.0000 BFGS: 9877 16:06:34 -2711.280248 0.0000 BFGS: 9878 16:06:35 -2711.280261 0.0000 BFGS: 9879 16:06:35 -2711.280228 0.0000 BFGS: 9880 16:06:35 -2711.280261 0.0000 BFGS: 9881 16:06:35 -2711.280253 0.0000 BFGS: 9882 16:06:35 -2711.280247 0.0000 BFGS: 9883 16:06:35 -2711.280261 0.0000 BFGS: 9884 16:06:35 -2711.280227 0.0000 BFGS: 9885 16:06:35 -2711.280273 0.0000 BFGS: 9886 16:06:35 -2711.280247 0.0000 BFGS: 9887 16:06:35 -2711.280260 0.0000 BFGS: 9888 16:06:35 -2711.280228 0.0000 BFGS: 9889 16:06:35 -2711.280261 0.0000 BFGS: 9890 16:06:35 -2711.280248 0.0000 BFGS: 9891 16:06:35 -2711.280260 0.0000 BFGS: 9892 16:06:35 -2711.280228 0.0000 BFGS: 9893 16:06:35 -2711.280258 0.0000 BFGS: 9894 16:06:35 -2711.280234 0.0000 BFGS: 9895 16:06:35 -2711.280261 0.0000 BFGS: 9896 16:06:36 -2711.280248 0.0000 BFGS: 9897 16:06:36 -2711.280260 0.0000 BFGS: 9898 16:06:36 -2711.280228 0.0000 BFGS: 9899 16:06:36 -2711.280258 0.0000 BFGS: 9900 16:06:36 -2711.280253 0.0000 BFGS: 9901 16:06:36 -2711.280233 0.0000 BFGS: 9902 16:06:36 -2711.280263 0.0000 BFGS: 9903 16:06:36 -2711.280245 0.0000 BFGS: 9904 16:06:36 -2711.280262 0.0000 BFGS: 9905 16:06:36 -2711.280228 0.0000 BFGS: 9906 16:06:36 -2711.280270 0.0000 BFGS: 9907 16:06:36 -2711.280248 0.0000 BFGS: 9908 16:06:36 -2711.280261 0.0000 BFGS: 9909 16:06:36 -2711.280229 0.0000 BFGS: 9910 16:06:36 -2711.280260 0.0000 BFGS: 9911 16:06:36 -2711.280253 0.0000 BFGS: 9912 16:06:36 -2711.280256 0.0000 BFGS: 9913 16:06:36 -2711.280251 0.0000 BFGS: 9914 16:06:37 -2711.280227 0.0000 BFGS: 9915 16:06:37 -2711.280261 0.0000 BFGS: 9916 16:06:37 -2711.280248 0.0000 BFGS: 9917 16:06:37 -2711.280261 0.0000 BFGS: 9918 16:06:37 -2711.280228 0.0000 BFGS: 9919 16:06:37 -2711.280257 0.0000 BFGS: 9920 16:06:37 -2711.280229 0.0000 BFGS: 9921 16:06:37 -2711.280260 0.0000 BFGS: 9922 16:06:37 -2711.280253 0.0000 BFGS: 9923 16:06:37 -2711.280261 0.0000 BFGS: 9924 16:06:37 -2711.280229 0.0000 BFGS: 9925 16:06:37 -2711.280269 0.0000 BFGS: 9926 16:06:37 -2711.280247 0.0000 BFGS: 9927 16:06:37 -2711.280260 0.0000 BFGS: 9928 16:06:37 -2711.280229 0.0000 BFGS: 9929 16:06:37 -2711.280260 0.0000 BFGS: 9930 16:06:37 -2711.280252 0.0000 BFGS: 9931 16:06:37 -2711.280229 0.0000 BFGS: 9932 16:06:38 -2711.280257 0.0000 BFGS: 9933 16:06:38 -2711.280262 0.0000 BFGS: 9934 16:06:38 -2711.280228 0.0000 BFGS: 9935 16:06:38 -2711.280261 0.0000 BFGS: 9936 16:06:38 -2711.280253 0.0000 BFGS: 9937 16:06:38 -2711.280247 0.0000 BFGS: 9938 16:06:38 -2711.280260 0.0000 BFGS: 9939 16:06:38 -2711.280228 0.0000 BFGS: 9940 16:06:38 -2711.280273 0.0000 BFGS: 9941 16:06:38 -2711.280247 0.0000 BFGS: 9942 16:06:38 -2711.280260 0.0000 BFGS: 9943 16:06:38 -2711.280228 0.0000 BFGS: 9944 16:06:38 -2711.280258 0.0000 BFGS: 9945 16:06:38 -2711.280248 0.0000 BFGS: 9946 16:06:38 -2711.280261 0.0000 BFGS: 9947 16:06:38 -2711.280228 0.0000 BFGS: 9948 16:06:38 -2711.280261 0.0000 BFGS: 9949 16:06:39 -2711.280253 0.0000 BFGS: 9950 16:06:39 -2711.280228 0.0000 BFGS: 9951 16:06:39 -2711.280257 0.0000 BFGS: 9952 16:06:39 -2711.280262 0.0000 BFGS: 9953 16:06:39 -2711.280229 0.0000 BFGS: 9954 16:06:39 -2711.280260 0.0000 BFGS: 9955 16:06:39 -2711.280253 0.0000 BFGS: 9956 16:06:39 -2711.280247 0.0000 BFGS: 9957 16:06:39 -2711.280261 0.0000 BFGS: 9958 16:06:39 -2711.280228 0.0000 BFGS: 9959 16:06:39 -2711.280270 0.0000 BFGS: 9960 16:06:39 -2711.280229 0.0000 BFGS: 9961 16:06:39 -2711.280260 0.0000 BFGS: 9962 16:06:39 -2711.280253 0.0000 BFGS: 9963 16:06:39 -2711.280261 0.0000 BFGS: 9964 16:06:39 -2711.280229 0.0000 BFGS: 9965 16:06:39 -2711.280257 0.0000 BFGS: 9966 16:06:39 -2711.280248 0.0000 BFGS: 9967 16:06:40 -2711.280261 0.0000 BFGS: 9968 16:06:40 -2711.280228 0.0000 BFGS: 9969 16:06:40 -2711.280261 0.0000 BFGS: 9970 16:06:40 -2711.280253 0.0000 BFGS: 9971 16:06:40 -2711.280247 0.0000 BFGS: 9972 16:06:40 -2711.280261 0.0000 BFGS: 9973 16:06:40 -2711.280227 0.0000 BFGS: 9974 16:06:40 -2711.280273 0.0000 BFGS: 9975 16:06:40 -2711.280247 0.0000 BFGS: 9976 16:06:40 -2711.280260 0.0000 BFGS: 9977 16:06:40 -2711.280228 0.0000 BFGS: 9978 16:06:40 -2711.280261 0.0000 BFGS: 9979 16:06:40 -2711.280248 0.0000 BFGS: 9980 16:06:40 -2711.280260 0.0000 BFGS: 9981 16:06:40 -2711.280228 0.0000 BFGS: 9982 16:06:40 -2711.280258 0.0000 BFGS: 9983 16:06:40 -2711.280234 0.0000 BFGS: 9984 16:06:40 -2711.280261 0.0000 BFGS: 9985 16:06:41 -2711.280248 0.0000 BFGS: 9986 16:06:41 -2711.280260 0.0000 BFGS: 9987 16:06:41 -2711.280228 0.0000 BFGS: 9988 16:06:41 -2711.280258 0.0000 BFGS: 9989 16:06:41 -2711.280253 0.0000 BFGS: 9990 16:06:41 -2711.280233 0.0000 BFGS: 9991 16:06:41 -2711.280263 0.0000 BFGS: 9992 16:06:41 -2711.280245 0.0000 BFGS: 9993 16:06:41 -2711.280262 0.0000 BFGS: 9994 16:06:41 -2711.280228 0.0000 BFGS: 9995 16:06:41 -2711.280270 0.0000 BFGS: 9996 16:06:41 -2711.280248 0.0000 BFGS: 9997 16:06:41 -2711.280261 0.0000 BFGS: 9998 16:06:41 -2711.280229 0.0000 BFGS: 9999 16:06:41 -2711.280260 0.0000 BFGS: 10000 16:06:41 -2711.280253 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.660601748025942e-07 eV/Angstrom Maximum stress component: 3.3216638153035633e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.25 0.60514169 0.10514169] [0.75 0.39485831 0.10514169] [0.75 0.60514169 0.89485831] [0.25 0.39485831 0.89485831] [0.10514169 0.25 0.60514169] [0.10514169 0.75 0.39485831] [0.89485831 0.75 0.60514169] [0.89485831 0.25 0.39485831] [0.60514169 0.10514169 0.25 ] [0.39485831 0.10514169 0.75 ] [0.60514169 0.89485831 0.75 ] [0.39485831 0.89485831 0.25 ] [0.25 0.89485831 0.39485831] [0.75 0.10514169 0.39485831] [0.75 0.89485831 0.60514169] [0.25 0.10514169 0.60514169] [0.39485831 0.25 0.89485831] [0.39485831 0.75 0.10514169] [0.60514169 0.75 0.89485831] [0.60514169 0.25 0.10514169] [0.89485831 0.39485831 0.25 ] [0.10514169 0.39485831 0.75 ] [0.89485831 0.60514169 0.75 ] [0.10514169 0.60514169 0.25 ] [0.25 0.58600239 0.91399761] [0.75 0.41399761 0.91399761] [0.75 0.58600239 0.08600239] [0.25 0.41399761 0.08600239] [0.91399761 0.25 0.58600239] [0.91399761 0.75 0.41399761] [0.08600239 0.75 0.58600239] [0.08600239 0.25 0.41399761] [0.58600239 0.91399761 0.25 ] [0.41399761 0.91399761 0.75 ] [0.58600239 0.08600239 0.75 ] [0.41399761 0.08600239 0.25 ] [0.25 0.91399761 0.58600239] [0.75 0.08600239 0.58600239] [0.75 0.91399761 0.41399761] [0.25 0.08600239 0.41399761] [0.58600239 0.25 0.91399761] [0.58600239 0.75 0.08600239] [0.41399761 0.75 0.91399761] [0.41399761 0.25 0.08600239] [0.91399761 0.58600239 0.25 ] [0.08600239 0.58600239 0.75 ] [0.91399761 0.41399761 0.75 ] [0.08600239 0.41399761 0.25 ] [0.22378995 0.22378995 0.01003728] [0.77621005 0.77621005 0.01003728] [0.77621005 0.22378995 0.98996272] [0.22378995 0.77621005 0.98996272] [0.01003728 0.22378995 0.22378995] [0.01003728 0.77621005 0.77621005] [0.98996272 0.77621005 0.22378995] [0.98996272 0.22378995 0.77621005] [0.22378995 0.01003728 0.22378995] [0.77621005 0.01003728 0.77621005] [0.22378995 0.98996272 0.77621005] [0.77621005 0.98996272 0.22378995] [0.72378995 0.72378995 0.48996272] [0.27621005 0.27621005 0.48996272] [0.72378995 0.27621005 0.51003728] [0.27621005 0.72378995 0.51003728] [0.72378995 0.51003728 0.27621005] [0.27621005 0.51003728 0.72378995] [0.27621005 0.48996272 0.27621005] [0.72378995 0.48996272 0.72378995] [0.51003728 0.72378995 0.27621005] [0.51003728 0.27621005 0.72378995] [0.48996272 0.72378995 0.72378995] [0.48996272 0.27621005 0.27621005] [0.06804519 0.06804519 0.64782051] [0.93195481 0.93195481 0.64782051] [0.93195481 0.06804519 0.35217949] [0.06804519 0.93195481 0.35217949] [0.64782051 0.06804519 0.06804519] [0.64782051 0.93195481 0.93195481] [0.35217949 0.93195481 0.06804519] [0.35217949 0.06804519 0.93195481] [0.06804519 0.64782051 0.06804519] [0.93195481 0.64782051 0.93195481] [0.06804519 0.35217949 0.93195481] [0.93195481 0.35217949 0.06804519] [0.56804519 0.56804519 0.85217949] [0.43195481 0.43195481 0.85217949] [0.56804519 0.43195481 0.14782051] [0.43195481 0.56804519 0.14782051] [0.56804519 0.14782051 0.43195481] [0.43195481 0.14782051 0.56804519] [0.43195481 0.85217949 0.43195481] [0.56804519 0.85217949 0.56804519] [0.14782051 0.56804519 0.43195481] [0.14782051 0.43195481 0.56804519] [0.85217949 0.56804519 0.56804519] [0.85217949 0.43195481 0.43195481] [0.48947762 0.8443922 0.31371523] [0.51052238 0.1556078 0.31371523] [0.51052238 0.8443922 0.68628477] [0.48947762 0.1556078 0.68628477] [0.31371523 0.48947762 0.8443922 ] [0.31371523 0.51052238 0.1556078 ] [0.68628477 0.51052238 0.8443922 ] [0.68628477 0.48947762 0.1556078 ] [0.8443922 0.31371523 0.48947762] [0.1556078 0.31371523 0.51052238] [0.8443922 0.68628477 0.51052238] [0.1556078 0.68628477 0.48947762] [0.3443922 0.98947762 0.18628477] [0.6556078 0.01052238 0.18628477] [0.3443922 0.01052238 0.81371523] [0.6556078 0.98947762 0.81371523] [0.98947762 0.81371523 0.6556078 ] [0.01052238 0.81371523 0.3443922 ] [0.01052238 0.18628477 0.6556078 ] [0.98947762 0.18628477 0.3443922 ] [0.81371523 0.3443922 0.01052238] [0.81371523 0.6556078 0.98947762] [0.18628477 0.3443922 0.98947762] [0.18628477 0.6556078 0.01052238] [0.01052238 0.6556078 0.18628477] [0.98947762 0.3443922 0.18628477] [0.98947762 0.6556078 0.81371523] [0.01052238 0.3443922 0.81371523] [0.18628477 0.01052238 0.6556078 ] [0.18628477 0.98947762 0.3443922 ] [0.81371523 0.98947762 0.6556078 ] [0.81371523 0.01052238 0.3443922 ] [0.6556078 0.18628477 0.01052238] [0.3443922 0.18628477 0.98947762] [0.6556078 0.81371523 0.98947762] [0.3443922 0.81371523 0.01052238] [0.1556078 0.51052238 0.31371523] [0.8443922 0.48947762 0.31371523] [0.1556078 0.48947762 0.68628477] [0.8443922 0.51052238 0.68628477] [0.51052238 0.68628477 0.8443922 ] [0.48947762 0.68628477 0.1556078 ] [0.48947762 0.31371523 0.8443922 ] [0.51052238 0.31371523 0.1556078 ] [0.68628477 0.1556078 0.48947762] [0.68628477 0.8443922 0.51052238] [0.31371523 0.1556078 0.51052238] [0.31371523 0.8443922 0.48947762]] cellpar = Cell([[12.551626199014748, 2.8091836589782426e-32, 1.0426862629199386e-32], [1.9030513325279082e-32, 12.551626199014748, 7.160367416404505e-19], [-1.0428490212823551e-32, 7.160367416404673e-19, 12.551626199014748]]) forces = [[ 3.96059488e-29 5.06511512e-09 5.06511512e-09] [ 3.30049574e-30 -5.06511512e-09 5.06511512e-09] [-1.58423795e-28 5.06511512e-09 -5.06511512e-09] [-1.05615864e-28 -5.06511512e-09 -5.06511512e-09] [ 5.06511512e-09 2.65847815e-28 5.06511512e-09] [ 5.06511512e-09 -2.09739388e-28 -5.06511512e-09] [-5.06511512e-09 3.41759217e-28 5.06511512e-09] [-5.06511512e-09 -2.36143354e-28 -5.06511512e-09] [ 5.06511512e-09 5.06511512e-09 3.94567149e-28] [-5.06511512e-09 5.06511512e-09 3.41759217e-28] [ 5.06511512e-09 -5.06511512e-09 -1.76734431e-28] [-5.06511512e-09 -5.06511512e-09 -2.36143354e-28] [-2.64039659e-29 -5.06511512e-09 -5.06511512e-09] [ 5.28079318e-29 5.06511512e-09 -5.06511512e-09] [-4.29064446e-29 -5.06511512e-09 5.06511512e-09] [ 1.05615864e-28 5.06511512e-09 5.06511512e-09] [-5.06511512e-09 -2.88951286e-28 -5.06511512e-09] [-5.06511512e-09 1.83335422e-28 5.06511512e-09] [ 5.06511512e-09 -3.94567149e-28 -5.06511512e-09] [ 5.06511512e-09 2.79049798e-28 5.06511512e-09] [-5.06511512e-09 -5.06511512e-09 -3.41759217e-28] [ 5.06511512e-09 -5.06511512e-09 -2.98852773e-28] [-5.06511512e-09 5.06511512e-09 1.83335422e-28] [ 5.06511512e-09 5.06511512e-09 2.09739388e-28] [-7.92118976e-29 1.50015277e-08 -1.50015277e-08] [ 1.65024787e-29 -1.50015277e-08 -1.50015277e-08] [ 6.60099147e-29 1.50015277e-08 1.50015277e-08] [-1.32019829e-29 -1.50015277e-08 1.50015277e-08] [-1.50015277e-08 8.22792119e-28 1.50015277e-08] [-1.50015277e-08 -8.55797077e-28 -1.50015277e-08] [ 1.50015277e-08 8.29393111e-28 1.50015277e-08] [ 1.50015277e-08 -8.16191128e-28 -1.50015277e-08] [ 1.50015277e-08 -1.50015277e-08 -8.82201043e-28] [-1.50015277e-08 -1.50015277e-08 -9.35008974e-28] [ 1.50015277e-08 1.50015277e-08 8.85501538e-28] [-1.50015277e-08 1.50015277e-08 8.42595094e-28] [-2.64039659e-29 -1.50015277e-08 1.50015277e-08] [ 9.90148721e-30 1.50015277e-08 1.50015277e-08] [-3.96059488e-29 -1.50015277e-08 -1.50015277e-08] [ 5.28079318e-29 1.50015277e-08 -1.50015277e-08] [ 1.50015277e-08 -8.98703521e-28 -1.50015277e-08] [ 1.50015277e-08 8.68999060e-28 1.50015277e-08] [-1.50015277e-08 -8.82201043e-28 -1.50015277e-08] [-1.50015277e-08 8.29393111e-28 1.50015277e-08] [-1.50015277e-08 1.50015277e-08 8.82201043e-28] [ 1.50015277e-08 1.50015277e-08 8.82201043e-28] [-1.50015277e-08 -1.50015277e-08 -8.98703521e-28] [ 1.50015277e-08 -1.50015277e-08 -8.02989145e-28] [-6.27302030e-08 -6.27302030e-08 6.85946451e-08] [ 6.27302030e-08 6.27302030e-08 6.85946451e-08] [ 6.27302030e-08 -6.27302030e-08 -6.85946451e-08] [-6.27302030e-08 6.27302030e-08 -6.85946451e-08] [ 6.85946451e-08 -6.27302030e-08 -6.27302030e-08] [ 6.85946451e-08 6.27302030e-08 6.27302030e-08] [-6.85946451e-08 6.27302030e-08 -6.27302030e-08] [-6.85946451e-08 -6.27302030e-08 6.27302030e-08] [-6.27302030e-08 6.85946451e-08 -6.27302030e-08] [ 6.27302030e-08 6.85946451e-08 6.27302030e-08] [-6.27302030e-08 -6.85946451e-08 6.27302030e-08] [ 6.27302030e-08 -6.85946451e-08 -6.27302030e-08] [-6.27302030e-08 -6.27302030e-08 -6.85946451e-08] [ 6.27302030e-08 6.27302030e-08 -6.85946451e-08] [-6.27302030e-08 6.27302030e-08 6.85946451e-08] [ 6.27302030e-08 -6.27302030e-08 6.85946451e-08] [-6.27302030e-08 6.85946451e-08 6.27302030e-08] [ 6.27302030e-08 6.85946451e-08 -6.27302030e-08] [ 6.27302030e-08 -6.85946451e-08 6.27302030e-08] [-6.27302030e-08 -6.85946451e-08 -6.27302030e-08] [ 6.85946451e-08 -6.27302030e-08 6.27302030e-08] [ 6.85946451e-08 6.27302030e-08 -6.27302030e-08] [-6.85946451e-08 -6.27302030e-08 -6.27302030e-08] [-6.85946451e-08 6.27302030e-08 6.27302030e-08] [ 4.36109754e-08 4.36109754e-08 2.41832660e-08] [-4.36109754e-08 -4.36109754e-08 2.41832660e-08] [-4.36109754e-08 4.36109754e-08 -2.41832660e-08] [ 4.36109754e-08 -4.36109754e-08 -2.41832660e-08] [ 2.41832660e-08 4.36109754e-08 4.36109754e-08] [ 2.41832660e-08 -4.36109754e-08 -4.36109754e-08] [-2.41832660e-08 -4.36109754e-08 4.36109754e-08] [-2.41832660e-08 4.36109754e-08 -4.36109754e-08] [ 4.36109754e-08 2.41832660e-08 4.36109754e-08] [-4.36109754e-08 2.41832660e-08 -4.36109754e-08] [ 4.36109754e-08 -2.41832660e-08 -4.36109754e-08] [-4.36109754e-08 -2.41832660e-08 4.36109754e-08] [ 4.36109754e-08 4.36109754e-08 -2.41832660e-08] [-4.36109754e-08 -4.36109754e-08 -2.41832660e-08] [ 4.36109754e-08 -4.36109754e-08 2.41832660e-08] [-4.36109754e-08 4.36109754e-08 2.41832660e-08] [ 4.36109754e-08 2.41832660e-08 -4.36109754e-08] [-4.36109754e-08 2.41832660e-08 4.36109754e-08] [-4.36109754e-08 -2.41832660e-08 -4.36109754e-08] [ 4.36109754e-08 -2.41832660e-08 4.36109754e-08] [ 2.41832660e-08 4.36109754e-08 -4.36109754e-08] [ 2.41832660e-08 -4.36109754e-08 4.36109754e-08] [-2.41832660e-08 4.36109754e-08 4.36109754e-08] [-2.41832660e-08 -4.36109754e-08 -4.36109754e-08] [-1.31272756e-07 1.66060175e-07 -9.62987651e-08] [ 1.31272756e-07 -1.66060175e-07 -9.62987651e-08] [ 1.31272756e-07 1.66060175e-07 9.62987651e-08] [-1.31272756e-07 -1.66060175e-07 9.62987651e-08] [-9.62987651e-08 -1.31272756e-07 1.66060175e-07] [-9.62987651e-08 1.31272756e-07 -1.66060175e-07] [ 9.62987651e-08 1.31272756e-07 1.66060175e-07] [ 9.62987651e-08 -1.31272756e-07 -1.66060175e-07] [ 1.66060175e-07 -9.62987651e-08 -1.31272756e-07] [-1.66060175e-07 -9.62987651e-08 1.31272756e-07] [ 1.66060175e-07 9.62987651e-08 1.31272756e-07] [-1.66060175e-07 9.62987651e-08 -1.31272756e-07] [ 1.66060175e-07 -1.31272756e-07 9.62987651e-08] [-1.66060175e-07 1.31272756e-07 9.62987651e-08] [ 1.66060175e-07 1.31272756e-07 -9.62987651e-08] [-1.66060175e-07 -1.31272756e-07 -9.62987651e-08] [-1.31272756e-07 -9.62987651e-08 -1.66060175e-07] [ 1.31272756e-07 -9.62987651e-08 1.66060175e-07] [ 1.31272756e-07 9.62987651e-08 -1.66060175e-07] [-1.31272756e-07 9.62987651e-08 1.66060175e-07] [-9.62987651e-08 1.66060175e-07 1.31272756e-07] [-9.62987651e-08 -1.66060175e-07 -1.31272756e-07] [ 9.62987651e-08 1.66060175e-07 -1.31272756e-07] [ 9.62987651e-08 -1.66060175e-07 1.31272756e-07] [ 1.31272756e-07 -1.66060175e-07 9.62987651e-08] [-1.31272756e-07 1.66060175e-07 9.62987651e-08] [-1.31272756e-07 -1.66060175e-07 -9.62987651e-08] [ 1.31272756e-07 1.66060175e-07 -9.62987651e-08] [ 9.62987651e-08 1.31272756e-07 -1.66060175e-07] [ 9.62987651e-08 -1.31272756e-07 1.66060175e-07] [-9.62987651e-08 -1.31272756e-07 -1.66060175e-07] [-9.62987651e-08 1.31272756e-07 1.66060175e-07] [-1.66060175e-07 9.62987651e-08 1.31272756e-07] [ 1.66060175e-07 9.62987651e-08 -1.31272756e-07] [-1.66060175e-07 -9.62987651e-08 -1.31272756e-07] [ 1.66060175e-07 -9.62987651e-08 1.31272756e-07] [-1.66060175e-07 1.31272756e-07 -9.62987651e-08] [ 1.66060175e-07 -1.31272756e-07 -9.62987651e-08] [-1.66060175e-07 -1.31272756e-07 9.62987651e-08] [ 1.66060175e-07 1.31272756e-07 9.62987651e-08] [ 1.31272756e-07 9.62987651e-08 1.66060175e-07] [-1.31272756e-07 9.62987651e-08 -1.66060175e-07] [-1.31272756e-07 -9.62987651e-08 1.66060175e-07] [ 1.31272756e-07 -9.62987651e-08 -1.66060175e-07] [ 9.62987651e-08 -1.66060175e-07 -1.31272756e-07] [ 9.62987651e-08 1.66060175e-07 1.31272756e-07] [-9.62987651e-08 -1.66060175e-07 1.31272756e-07] [-9.62987651e-08 1.66060175e-07 -1.31272756e-07]] stress = [ 3.32166382e-09 3.32166382e-09 3.32166382e-09 -1.24758592e-29 -6.62561183e-58 -8.77889025e-58] energy per atom = -18.82833508930477 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0