element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF48_70_ce_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9525', '2.0629865', '0.21895002', '0.74086936', '0.93730469'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.38413064 0. 0. ] [0. 0.18769531 0. ]] spacegroup = 70 cell = [[7.9525, 0, 0], [0, 16.4059, 0], [0, 0, 1.7412]] ========================================= Step Time Energy fmax BFGS: 0 21:53:14 -590.360030 21.2673 BFGS: 1 21:53:14 -607.720844 18.6221 BFGS: 2 21:53:14 -614.078821 18.4479 BFGS: 3 21:53:15 -618.093865 18.3498 BFGS: 4 21:53:16 -621.233240 18.2566 BFGS: 5 21:53:16 -623.930112 18.1869 BFGS: 6 21:53:16 -626.353112 18.1146 BFGS: 7 21:53:17 -628.598529 18.0525 BFGS: 8 21:53:18 -630.710037 17.9894 BFGS: 9 21:53:19 -632.715612 17.9314 BFGS: 10 21:53:20 -634.637813 17.8736 BFGS: 11 21:53:21 -636.501244 17.8174 BFGS: 12 21:53:21 -638.302946 17.7619 BFGS: 13 21:53:22 -640.055461 17.7077 BFGS: 14 21:53:23 -641.764049 17.6544 BFGS: 15 21:53:25 -643.438177 17.6011 BFGS: 16 21:53:28 -645.084789 17.5480 BFGS: 17 21:53:28 -646.694463 17.4957 BFGS: 18 21:53:30 -648.281567 17.4433 BFGS: 19 21:53:30 -649.823925 17.3925 BFGS: 20 21:53:31 -651.360239 17.3406 BFGS: 21 21:53:32 -652.868677 17.2895 BFGS: 22 21:53:32 -654.356620 17.2379 BFGS: 23 21:53:33 -655.826162 17.1865 BFGS: 24 21:53:34 -657.279139 17.1352 BFGS: 25 21:53:34 -658.706873 17.0843 BFGS: 26 21:53:36 -660.115258 17.0332 BFGS: 27 21:53:37 -661.513645 16.9822 BFGS: 28 21:53:38 -662.899029 16.9311 BFGS: 29 21:53:39 -664.268870 16.8801 BFGS: 30 21:53:40 -665.619982 16.8292 BFGS: 31 21:53:42 -666.961802 16.7783 BFGS: 32 21:53:44 -668.289103 16.7274 BFGS: 33 21:53:44 -669.599994 16.6770 BFGS: 34 21:53:45 -670.896967 16.6264 BFGS: 35 21:53:47 -672.182926 16.5757 BFGS: 36 21:53:50 -673.461185 16.5249 BFGS: 37 21:53:52 -674.715540 16.4751 BFGS: 38 21:53:54 -675.962214 16.4247 BFGS: 39 21:53:55 -677.180409 16.3742 BFGS: 40 21:53:56 -678.400435 16.3238 BFGS: 41 21:53:57 -679.620014 16.2731 BFGS: 42 21:53:58 -680.835160 16.2222 BFGS: 43 21:53:59 -682.025987 16.1724 BFGS: 44 21:54:00 -683.217653 16.1215 BFGS: 45 21:54:01 -684.395379 16.0711 BFGS: 46 21:54:03 -685.565194 16.0205 BFGS: 47 21:54:07 -686.735712 15.9695 BFGS: 48 21:54:08 -687.897239 15.9185 BFGS: 49 21:54:10 -689.041720 15.8680 BFGS: 50 21:54:12 -690.172127 15.8178 BFGS: 51 21:54:15 -691.309262 15.7668 BFGS: 52 21:54:18 -692.433678 15.7161 BFGS: 53 21:54:20 -693.556080 15.6651 BFGS: 54 21:54:21 -694.666748 15.6145 BFGS: 55 21:54:21 -695.774634 15.5634 BFGS: 56 21:54:22 -696.874994 15.5124 BFGS: 57 21:54:22 -697.964331 15.4616 BFGS: 58 21:54:23 -699.051279 15.4105 BFGS: 59 21:54:24 -700.122871 15.3601 BFGS: 60 21:54:24 -701.196196 15.3090 BFGS: 61 21:54:25 -702.263465 15.2580 BFGS: 62 21:54:26 -703.324362 15.2069 BFGS: 63 21:54:27 -704.374300 15.1560 BFGS: 64 21:54:28 -705.423009 15.1050 BFGS: 65 21:54:28 -706.457202 15.0546 BFGS: 66 21:54:29 -707.493857 15.0036 BFGS: 67 21:54:30 -708.524582 14.9526 BFGS: 68 21:54:31 -709.549006 14.9017 BFGS: 69 21:54:31 -710.565987 14.8510 BFGS: 70 21:54:31 -711.570946 14.8007 BFGS: 71 21:54:32 -712.573644 14.7502 BFGS: 72 21:54:32 -713.576130 14.6993 BFGS: 73 21:54:33 -714.569128 14.6487 BFGS: 74 21:54:33 -715.556877 14.5979 BFGS: 75 21:54:33 -716.540597 14.5473 BFGS: 76 21:54:34 -717.518403 14.4967 BFGS: 77 21:54:34 -718.494665 14.4460 BFGS: 78 21:54:36 -719.466376 14.3953 BFGS: 79 21:54:37 -720.432964 14.3446 BFGS: 80 21:54:37 -721.384761 14.2946 BFGS: 81 21:54:38 -722.341741 14.2440 BFGS: 82 21:54:38 -723.285131 14.1940 BFGS: 83 21:54:38 -724.221574 14.1438 BFGS: 84 21:54:39 -725.150311 14.0938 BFGS: 85 21:54:39 -726.083061 14.0438 BFGS: 86 21:54:39 -727.016715 13.9934 BFGS: 87 21:54:40 -727.945820 13.9430 BFGS: 88 21:54:40 -728.870274 13.8928 BFGS: 89 21:54:41 -729.784847 13.8428 BFGS: 90 21:54:41 -730.689326 13.7934 BFGS: 91 21:54:41 -731.600759 13.7433 BFGS: 92 21:54:42 -732.503303 13.6933 BFGS: 93 21:54:43 -733.405674 13.6433 BFGS: 94 21:54:43 -734.304523 13.5933 BFGS: 95 21:54:43 -735.194055 13.5435 BFGS: 96 21:54:44 -736.083992 13.4936 BFGS: 97 21:54:44 -736.962652 13.4442 BFGS: 98 21:54:45 -737.844616 13.3945 BFGS: 99 21:54:45 -738.712676 13.3453 BFGS: 100 21:54:46 -739.585717 13.2957 BFGS: 101 21:54:47 -740.451104 13.2465 BFGS: 102 21:54:48 -741.311290 13.1974 BFGS: 103 21:54:48 -742.173173 13.1480 BFGS: 104 21:54:49 -743.016731 13.0991 BFGS: 105 21:54:49 -743.866453 13.0504 BFGS: 106 21:54:50 -744.716088 13.0013 BFGS: 107 21:54:51 -745.562161 12.9522 BFGS: 108 21:54:51 -746.404903 12.9032 BFGS: 109 21:54:52 -747.234388 12.8543 BFGS: 110 21:54:54 -748.065004 12.8059 BFGS: 111 21:54:55 -748.896093 12.7571 BFGS: 112 21:54:56 -749.723612 12.7084 BFGS: 113 21:54:56 -750.547043 12.6598 BFGS: 114 21:54:56 -751.364107 12.6116 BFGS: 115 21:54:57 -752.180928 12.5632 BFGS: 116 21:54:59 -752.993030 12.5149 BFGS: 117 21:54:59 -753.796619 12.4671 BFGS: 118 21:55:00 -754.601702 12.4189 BFGS: 119 21:55:00 -755.403485 12.3709 BFGS: 120 21:55:01 -756.201912 12.3229 BFGS: 121 21:55:02 -756.996607 12.2750 BFGS: 122 21:55:03 -757.777788 12.2278 BFGS: 123 21:55:03 -758.556423 12.1808 BFGS: 124 21:55:03 -759.340511 12.1332 BFGS: 125 21:55:05 -760.121524 12.0857 BFGS: 126 21:55:05 -760.899111 12.0383 BFGS: 127 21:55:06 -761.667045 11.9913 BFGS: 128 21:55:07 -762.431581 11.9442 BFGS: 129 21:55:08 -763.194684 11.8973 BFGS: 130 21:55:08 -763.957960 11.8503 BFGS: 131 21:55:08 -764.713904 11.8039 BFGS: 132 21:55:09 -765.470851 11.7570 BFGS: 133 21:55:09 -766.220183 11.7105 BFGS: 134 21:55:10 -766.970693 11.6639 BFGS: 135 21:55:11 -767.717437 11.6174 BFGS: 136 21:55:12 -768.461078 11.5710 BFGS: 137 21:55:12 -769.201468 11.5247 BFGS: 138 21:55:13 -769.934189 11.4786 BFGS: 139 21:55:14 -770.660072 11.4329 BFGS: 140 21:55:17 -771.381194 11.3871 BFGS: 141 21:55:19 -772.108549 11.3413 BFGS: 142 21:55:22 -772.828381 11.2956 BFGS: 143 21:55:24 -773.543993 11.2505 BFGS: 144 21:55:26 -774.262146 11.2049 BFGS: 145 21:55:26 -774.972728 11.1599 BFGS: 146 21:55:27 -775.684006 11.1146 BFGS: 147 21:55:27 -776.381520 11.0697 BFGS: 148 21:55:28 -777.082480 11.0248 BFGS: 149 21:55:28 -777.784776 10.9799 BFGS: 150 21:55:29 -778.478640 10.9351 BFGS: 151 21:55:29 -779.173950 10.8905 BFGS: 152 21:55:30 -779.858572 10.8461 BFGS: 153 21:55:30 -780.532192 10.8026 BFGS: 154 21:55:30 -781.216125 10.7583 BFGS: 155 21:55:30 -781.900099 10.7140 BFGS: 156 21:55:31 -782.576389 10.6702 BFGS: 157 21:55:31 -783.248605 10.6265 BFGS: 158 21:55:33 -783.924011 10.5825 BFGS: 159 21:55:34 -784.587039 10.5396 BFGS: 160 21:55:35 -785.251425 10.4963 BFGS: 161 21:55:36 -785.917418 10.4527 BFGS: 162 21:55:38 -786.580372 10.4093 BFGS: 163 21:55:38 -787.240474 10.3660 BFGS: 164 21:55:39 -787.897002 10.3228 BFGS: 165 21:55:39 -788.546532 10.2801 BFGS: 166 21:55:39 -789.197800 10.2372 BFGS: 167 21:55:39 -789.845698 10.1943 BFGS: 168 21:55:39 -790.491064 10.1516 BFGS: 169 21:55:40 -791.133182 10.1090 BFGS: 170 21:55:41 -791.772895 10.0666 BFGS: 171 21:55:41 -792.409312 10.0242 BFGS: 172 21:55:42 -793.042858 9.9820 BFGS: 173 21:55:42 -793.662888 9.9406 BFGS: 174 21:55:42 -794.286559 9.8986 BFGS: 175 21:55:42 -794.904600 9.8572 BFGS: 176 21:55:43 -795.521480 9.8158 BFGS: 177 21:55:43 -796.138420 9.7744 BFGS: 178 21:55:43 -796.746727 9.7331 BFGS: 179 21:55:44 -797.360602 9.6917 BFGS: 180 21:55:44 -797.963270 9.6512 BFGS: 181 21:55:44 -798.571641 9.6101 BFGS: 182 21:55:45 -799.177679 9.5691 BFGS: 183 21:55:45 -799.780562 9.5282 BFGS: 184 21:55:46 -800.380791 9.4875 BFGS: 185 21:55:47 -800.969761 9.4474 BFGS: 186 21:55:47 -801.564207 9.4070 BFGS: 187 21:55:48 -802.156442 9.3666 BFGS: 188 21:55:48 -802.745695 9.3264 BFGS: 189 21:55:48 -803.328050 9.2868 BFGS: 190 21:55:50 -803.911626 9.2468 BFGS: 191 21:55:50 -804.484106 9.2078 BFGS: 192 21:55:51 -805.062911 9.1681 BFGS: 193 21:55:51 -805.638754 9.1286 BFGS: 194 21:55:52 -806.211956 9.0891 BFGS: 195 21:55:53 -806.782337 9.0498 BFGS: 196 21:55:53 -807.350119 9.0106 BFGS: 197 21:55:55 -807.908291 8.9717 BFGS: 198 21:55:56 -808.471198 8.9327 BFGS: 199 21:55:56 -809.031069 8.8939 BFGS: 200 21:55:56 -809.588844 8.8552 BFGS: 201 21:55:57 -810.143423 8.8167 BFGS: 202 21:55:58 -810.695753 8.7782 BFGS: 203 21:55:59 -811.241260 8.7401 BFGS: 204 21:56:01 -811.766354 8.7033 BFGS: 205 21:56:01 -812.305649 8.6656 BFGS: 206 21:56:02 -812.847651 8.6277 BFGS: 207 21:56:03 -813.381670 8.5903 BFGS: 208 21:56:03 -813.918792 8.5527 BFGS: 209 21:56:04 -814.453341 8.5152 BFGS: 210 21:56:04 -814.982354 8.4779 BFGS: 211 21:56:05 -815.512142 8.4406 BFGS: 212 21:56:05 -816.039093 8.4035 BFGS: 213 21:56:07 -816.563817 8.3665 BFGS: 214 21:56:07 -817.083006 8.3296 BFGS: 215 21:56:08 -817.602441 8.2928 BFGS: 216 21:56:09 -818.119951 8.2562 BFGS: 217 21:56:10 -818.634599 8.2197 BFGS: 218 21:56:10 -819.146923 8.1833 BFGS: 219 21:56:11 -819.656771 8.1471 BFGS: 220 21:56:11 -820.164003 8.1110 BFGS: 221 21:56:11 -820.664911 8.0754 BFGS: 222 21:56:11 -821.157579 8.0403 BFGS: 223 21:56:11 -821.657633 8.0045 BFGS: 224 21:56:11 -822.155610 7.9689 BFGS: 225 21:56:12 -822.646668 7.9338 BFGS: 226 21:56:13 -823.110541 7.8991 BFGS: 227 21:56:14 -823.586046 7.8646 BFGS: 228 21:56:14 -824.070301 7.8295 BFGS: 229 21:56:14 -824.556550 7.7945 BFGS: 230 21:56:15 -825.040015 7.7597 BFGS: 231 21:56:15 -825.521608 7.7249 BFGS: 232 21:56:15 -826.000849 7.6904 BFGS: 233 21:56:16 -826.477857 7.6559 BFGS: 234 21:56:16 -826.943826 7.6217 BFGS: 235 21:56:17 -827.410706 7.5879 BFGS: 236 21:56:18 -827.880371 7.5538 BFGS: 237 21:56:18 -828.348254 7.5199 BFGS: 238 21:56:19 -828.813543 7.4861 BFGS: 239 21:56:20 -829.276888 7.4523 BFGS: 240 21:56:21 -829.733207 7.4188 BFGS: 241 21:56:21 -830.192173 7.3854 BFGS: 242 21:56:22 -830.643060 7.3524 BFGS: 243 21:56:22 -831.091728 7.3192 BFGS: 244 21:56:23 -831.544018 7.2862 BFGS: 245 21:56:23 -831.991104 7.2535 BFGS: 246 21:56:24 -832.432933 7.2207 BFGS: 247 21:56:25 -832.878374 7.1880 BFGS: 248 21:56:25 -833.311975 7.1555 BFGS: 249 21:56:26 -833.750392 7.1231 BFGS: 250 21:56:26 -834.189461 7.0907 BFGS: 251 21:56:26 -834.621732 7.0589 BFGS: 252 21:56:26 -835.056276 7.0268 BFGS: 253 21:56:26 -835.488802 6.9949 BFGS: 254 21:56:26 -835.914894 6.9631 BFGS: 255 21:56:26 -836.343202 6.9313 BFGS: 256 21:56:26 -836.755136 6.9006 BFGS: 257 21:56:26 -837.179093 6.8691 BFGS: 258 21:56:26 -837.601169 6.8378 BFGS: 259 21:56:26 -838.021042 6.8065 BFGS: 260 21:56:26 -838.438887 6.7754 BFGS: 261 21:56:26 -838.854719 6.7444 BFGS: 262 21:56:26 -839.268122 6.7136 BFGS: 263 21:56:27 -839.679648 6.6828 BFGS: 264 21:56:27 -840.089028 6.6522 BFGS: 265 21:56:27 -840.496683 6.6217 BFGS: 266 21:56:27 -840.902074 6.5913 BFGS: 267 21:56:27 -841.305550 6.5610 BFGS: 268 21:56:27 -841.702530 6.5309 BFGS: 269 21:56:27 -842.101789 6.5009 BFGS: 270 21:56:27 -842.493612 6.4715 BFGS: 271 21:56:27 -842.883828 6.4421 BFGS: 272 21:56:27 -843.272532 6.4126 BFGS: 273 21:56:27 -843.655216 6.3838 BFGS: 274 21:56:27 -844.044605 6.3544 BFGS: 275 21:56:27 -844.432189 6.3250 BFGS: 276 21:56:27 -844.817912 6.2958 BFGS: 277 21:56:27 -845.191501 6.2671 BFGS: 278 21:56:27 -845.573305 6.2381 BFGS: 279 21:56:27 -845.953291 6.2093 BFGS: 280 21:56:28 -846.326343 6.1809 BFGS: 281 21:56:28 -846.702444 6.1522 BFGS: 282 21:56:29 -847.076339 6.1237 BFGS: 283 21:56:30 -847.448583 6.0954 BFGS: 284 21:56:31 -847.818978 6.0671 BFGS: 285 21:56:31 -848.187166 6.0390 BFGS: 286 21:56:32 -848.553412 6.0109 BFGS: 287 21:56:32 -848.912493 5.9833 BFGS: 288 21:56:32 -849.269836 5.9557 BFGS: 289 21:56:33 -849.631008 5.9280 BFGS: 290 21:56:33 -849.989806 5.9004 BFGS: 291 21:56:34 -850.341375 5.8732 BFGS: 292 21:56:34 -850.697009 5.8458 BFGS: 293 21:56:35 -851.050500 5.8186 BFGS: 294 21:56:36 -851.398026 5.7915 BFGS: 295 21:56:36 -851.742620 5.7649 BFGS: 296 21:56:37 -852.086149 5.7383 BFGS: 297 21:56:37 -852.432554 5.7115 BFGS: 298 21:56:38 -852.772805 5.6851 BFGS: 299 21:56:39 -853.115677 5.6586 BFGS: 300 21:56:39 -853.456778 5.6321 BFGS: 301 21:56:40 -853.796044 5.6058 BFGS: 302 21:56:40 -854.133922 5.5796 BFGS: 303 21:56:41 -854.469560 5.5534 BFGS: 304 21:56:41 -854.799281 5.5277 BFGS: 305 21:56:42 -855.131825 5.5018 BFGS: 306 21:56:42 -855.459910 5.4763 BFGS: 307 21:56:43 -855.774581 5.4509 BFGS: 308 21:56:43 -856.101704 5.4254 BFGS: 309 21:56:43 -856.427187 5.3999 BFGS: 310 21:56:43 -856.751290 5.3745 BFGS: 311 21:56:44 -857.073643 5.3493 BFGS: 312 21:56:45 -857.394013 5.3242 BFGS: 313 21:56:45 -857.712957 5.2991 BFGS: 314 21:56:46 -858.024382 5.2743 BFGS: 315 21:56:46 -858.331131 5.2497 BFGS: 316 21:56:47 -858.639692 5.2255 BFGS: 317 21:56:47 -858.949282 5.2010 BFGS: 318 21:56:48 -859.254752 5.1768 BFGS: 319 21:56:48 -859.563458 5.1524 BFGS: 320 21:56:49 -859.871408 5.1281 BFGS: 321 21:56:49 -860.166255 5.1040 BFGS: 322 21:56:49 -860.470359 5.0799 BFGS: 323 21:56:50 -860.766033 5.0563 BFGS: 324 21:56:50 -861.062868 5.0328 BFGS: 325 21:56:50 -861.362416 5.0090 BFGS: 326 21:56:51 -861.660441 4.9853 BFGS: 327 21:56:51 -861.956676 4.9618 BFGS: 328 21:56:51 -862.251596 4.9383 BFGS: 329 21:56:51 -862.545096 4.9149 BFGS: 330 21:56:52 -862.836822 4.8917 BFGS: 331 21:56:52 -863.127382 4.8685 BFGS: 332 21:56:52 -863.416035 4.8454 BFGS: 333 21:56:53 -863.697514 4.8227 BFGS: 334 21:56:53 -863.983442 4.7998 BFGS: 335 21:56:54 -864.267575 4.7770 BFGS: 336 21:56:54 -864.550352 4.7544 BFGS: 337 21:56:55 -864.827050 4.7320 BFGS: 338 21:56:55 -865.095654 4.7097 BFGS: 339 21:56:55 -865.374083 4.6873 BFGS: 340 21:56:55 -865.650980 4.6651 BFGS: 341 21:56:55 -865.926065 4.6429 BFGS: 342 21:56:56 -866.200311 4.6208 BFGS: 343 21:56:56 -866.472572 4.5989 BFGS: 344 21:56:57 -866.739435 4.5770 BFGS: 345 21:56:57 -867.009070 4.5552 BFGS: 346 21:56:58 -867.277094 4.5335 BFGS: 347 21:57:00 -867.543770 4.5120 BFGS: 348 21:57:00 -867.808790 4.4905 BFGS: 349 21:57:01 -868.072803 4.4691 BFGS: 350 21:57:02 -868.326628 4.4481 BFGS: 351 21:57:03 -868.588028 4.4269 BFGS: 352 21:57:03 -868.842030 4.4061 BFGS: 353 21:57:04 -869.100525 4.3851 BFGS: 354 21:57:05 -869.353082 4.3643 BFGS: 355 21:57:06 -869.606163 4.3437 BFGS: 356 21:57:06 -869.860387 4.3230 BFGS: 357 21:57:07 -870.110466 4.3025 BFGS: 358 21:57:07 -870.362019 4.2820 BFGS: 359 21:57:08 -870.612079 4.2615 BFGS: 360 21:57:08 -870.855476 4.2415 BFGS: 361 21:57:09 -871.097526 4.2214 BFGS: 362 21:57:09 -871.335270 4.2016 BFGS: 363 21:57:10 -871.573073 4.1816 BFGS: 364 21:57:10 -871.816819 4.1616 BFGS: 365 21:57:11 -872.053596 4.1419 BFGS: 366 21:57:12 -872.294828 4.1221 BFGS: 367 21:57:13 -872.534443 4.1024 BFGS: 368 21:57:13 -872.773051 4.0828 BFGS: 369 21:57:13 -873.007446 4.0634 BFGS: 370 21:57:14 -873.243393 4.0440 BFGS: 371 21:57:15 -873.478429 4.0246 BFGS: 372 21:57:16 -873.711941 4.0053 BFGS: 373 21:57:16 -873.944118 3.9861 BFGS: 374 21:57:16 -874.169409 3.9671 BFGS: 375 21:57:17 -874.398847 3.9481 BFGS: 376 21:57:17 -874.627442 3.9292 BFGS: 377 21:57:18 -874.850532 3.9106 BFGS: 378 21:57:18 -875.076637 3.8918 BFGS: 379 21:57:18 -875.295935 3.8733 BFGS: 380 21:57:18 -875.519601 3.8547 BFGS: 381 21:57:18 -875.737825 3.8363 BFGS: 382 21:57:18 -875.958894 3.8179 BFGS: 383 21:57:19 -876.178970 3.7996 BFGS: 384 21:57:19 -876.392423 3.7816 BFGS: 385 21:57:20 -876.604560 3.7635 BFGS: 386 21:57:20 -876.816879 3.7457 BFGS: 387 21:57:21 -877.026866 3.7277 BFGS: 388 21:57:22 -877.241474 3.7098 BFGS: 389 21:57:22 -877.454207 3.6920 BFGS: 390 21:57:23 -877.666198 3.6743 BFGS: 391 21:57:23 -877.876907 3.6566 BFGS: 392 21:57:24 -878.086450 3.6390 BFGS: 393 21:57:24 -878.295244 3.6215 BFGS: 394 21:57:24 -878.502758 3.6041 BFGS: 395 21:57:25 -878.709110 3.5868 BFGS: 396 21:57:26 -878.914202 3.5696 BFGS: 397 21:57:27 -879.118182 3.5524 BFGS: 398 21:57:27 -879.312752 3.5359 BFGS: 399 21:57:27 -879.514812 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22:45:06 -932.129299 0.0000 BFGS: 9982 22:45:06 -932.129293 0.0000 BFGS: 9983 22:45:06 -932.129299 0.0000 BFGS: 9984 22:45:06 -932.129293 0.0000 BFGS: 9985 22:45:06 -932.129299 0.0000 BFGS: 9986 22:45:06 -932.129299 0.0000 BFGS: 9987 22:45:07 -932.129293 0.0000 BFGS: 9988 22:45:07 -932.129212 0.0000 BFGS: 9989 22:45:07 -932.129305 0.0000 BFGS: 9990 22:45:07 -932.129293 0.0000 BFGS: 9991 22:45:08 -932.129299 0.0000 BFGS: 9992 22:45:08 -932.129293 0.0000 BFGS: 9993 22:45:08 -932.129214 0.0000 BFGS: 9994 22:45:09 -932.129305 0.0000 BFGS: 9995 22:45:09 -932.129293 0.0000 BFGS: 9996 22:45:10 -932.129299 0.0000 BFGS: 9997 22:45:10 -932.129296 0.0000 BFGS: 9998 22:45:10 -932.129301 0.0000 BFGS: 9999 22:45:10 -932.129293 0.0000 BFGS: 10000 22:45:10 -932.129301 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.225940756459352e-07 eV/Angstrom Maximum stress component: 7.061719732392143e-08 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.04996180e-01 1.20216555e-30 5.49468578e-31] [6.95003820e-01 1.20216584e-30 5.47156989e-31] [9.45003820e-01 2.50000000e-01 2.50000000e-01] [5.54996180e-01 2.50000000e-01 2.50000000e-01] [3.04996180e-01 5.00000000e-01 5.00000000e-01] [6.95003820e-01 5.00000000e-01 5.00000000e-01] [9.45003820e-01 7.50000000e-01 7.50000000e-01] [5.54996180e-01 7.50000000e-01 7.50000000e-01] [8.04996180e-01 1.20216573e-30 5.00000000e-01] [1.95003820e-01 1.20216609e-30 5.00000000e-01] [4.45003820e-01 2.50000000e-01 7.50000000e-01] [5.49961797e-02 2.50000000e-01 7.50000000e-01] [8.04996180e-01 5.00000000e-01 5.47157221e-31] [1.95003820e-01 5.00000000e-01 5.47926760e-31] [4.45003820e-01 7.50000000e-01 2.50000000e-01] [5.49961797e-02 7.50000000e-01 2.50000000e-01] [8.27957283e-31 1.86492570e-01 5.47927069e-31] [8.27957283e-31 8.13507430e-01 5.47927069e-31] [2.50000000e-01 6.35074302e-02 2.50000000e-01] [2.50000000e-01 4.36492570e-01 2.50000000e-01] [8.27957283e-31 6.86492570e-01 5.00000000e-01] [8.27957283e-31 3.13507430e-01 5.00000000e-01] [2.50000000e-01 5.63507430e-01 7.50000000e-01] [2.50000000e-01 9.36492570e-01 7.50000000e-01] [5.00000000e-01 1.86492570e-01 5.00000000e-01] [5.00000000e-01 8.13507430e-01 5.00000000e-01] [7.50000000e-01 6.35074302e-02 7.50000000e-01] [7.50000000e-01 4.36492570e-01 7.50000000e-01] [5.00000000e-01 6.86492570e-01 5.47927069e-31] [5.00000000e-01 3.13507430e-01 5.47927069e-31] [7.50000000e-01 5.63507430e-01 2.50000000e-01] [7.50000000e-01 9.36492570e-01 2.50000000e-01]] cellpar = Cell([9.316883225556955, 14.844458895405626, 4.7790630766237605]) forces = [[-1.23307923e-22 -2.21022875e-22 -5.13909282e-23] [ 1.54134903e-23 0.00000000e+00 3.36017607e-23] [-3.08269807e-23 -7.36742916e-23 1.18594450e-23] [ 9.24809421e-23 -7.36742916e-23 3.95314832e-24] [ 2.31202355e-23 -8.59533402e-23 3.36017607e-23] [-3.08269807e-23 -9.82323888e-23 7.90629665e-24] [ 1.31014668e-22 1.22790486e-23 -1.97657416e-24] [ 7.32140791e-23 -4.91161944e-23 -3.55783349e-23] [ 3.08269807e-23 -9.82323888e-23 4.34846316e-23] [ 4.62404710e-23 -9.82323888e-23 1.58125933e-23] [ 0.00000000e+00 1.22790486e-22 4.34846316e-23] [ 6.55073340e-23 -1.47348583e-22 1.97657416e-23] [-6.16539614e-23 -2.70139069e-22 -2.76720383e-23] [-7.70674517e-23 9.82323888e-23 -1.77891675e-23] [ 1.84961884e-22 0.00000000e+00 -1.97657416e-23] [-4.62404710e-23 9.82323888e-23 1.58125933e-23] [-2.15287146e-07 3.06976215e-24 0.00000000e+00] [ 2.15287146e-07 9.20928645e-24 0.00000000e+00] [ 2.15287146e-07 3.06976215e-24 0.00000000e+00] [-2.15287146e-07 -3.06976215e-24 0.00000000e+00] [-2.15287146e-07 -6.13952430e-24 0.00000000e+00] [ 2.15287146e-07 0.00000000e+00 -7.90629665e-24] [ 2.15287146e-07 1.22790369e-23 -7.90629665e-24] [-2.15287146e-07 -1.17102133e-29 -7.54003205e-30] [-2.15287146e-07 -3.06976215e-24 0.00000000e+00] [ 2.15287146e-07 3.06976215e-24 0.00000000e+00] [ 2.15287146e-07 -3.06976215e-24 9.42504006e-31] [-2.15287146e-07 -9.20928645e-24 0.00000000e+00] [-2.15287146e-07 -1.22790486e-23 7.90629665e-24] [ 2.15287146e-07 0.00000000e+00 0.00000000e+00] [ 2.15287146e-07 6.13951259e-24 -1.13100481e-29] [-2.15287146e-07 -2.34204266e-29 7.90629665e-24] [ 3.69923768e-22 2.22594076e-07 0.00000000e+00] [ 6.16539614e-23 -2.22594076e-07 -7.90629665e-24] [ 1.23307923e-22 -2.22594076e-07 -3.16251866e-23] [-1.23307923e-22 2.22594076e-07 -1.58125933e-23] [-3.08269807e-23 2.22594076e-07 -3.95314832e-24] [-2.46615846e-22 -2.22594076e-07 0.00000000e+00] [-1.54134903e-22 -2.22594076e-07 -3.95314832e-24] [ 0.00000000e+00 2.22594076e-07 0.00000000e+00] [-1.23307923e-22 2.22594076e-07 3.16251866e-23] [ 1.23307923e-22 -2.22594076e-07 1.58125933e-23] [-3.69923768e-22 -2.22594076e-07 0.00000000e+00] [-6.16539614e-23 2.22594076e-07 7.90629665e-24] [ 1.54134903e-22 2.22594076e-07 3.95314832e-24] [ 0.00000000e+00 -2.22594076e-07 0.00000000e+00] [ 3.08269807e-23 -2.22594076e-07 3.95314832e-24] [ 2.46615846e-22 2.22594076e-07 0.00000000e+00]] stress = [4.65559405e-08 5.48472133e-08 7.06171973e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.419360433351784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0