element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_aP30_2_3i_9i_3i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.0183', '0.92165422', '0.89137348', '90.0532', '95.4194', '103.4407', '0.9957359', '0.24908564', '0.97057755', '0.70365761', '0.92863942', '0.2636599', '0.69816354', '0.42328826', '0.2611699', '0.10036925', '0.27363209', '0.66885072', '0.070004926', '0.76950658', '0.70132301', '0.19914831', '0.063638413', '0.033601289', '0.19668969', '0.53593213', '0.033711491', '0.52040478', '0.13161874', '0.2368768', '0.5178965', '0.62682008', '0.2342887', '0.23079468', '0.12906426', '0.40549465', '0.22781696', '0.48793282', '0.40621195', '0.27869739', '0.82007436', '0.27073528', '0.31578845', '0.045800599', '0.22929263', '0.31485542', '0.61185844', '0.2292518', '0.10420235', '0.27609926', '0.44201508'] Parameter values for parameter set 1: ['6.7775', '1.3825895', '0.99430468', '83.5094', '75.9601', '69.7373', '0.75709148', '0.0011147306', '0.73598857', '0.92299988', '0.33483882', '0.57277016', '0.26673272', '0.35208259', '0.90731832', '0.23178876', '0.40353274', '0.54135229', '0.61239375', '0.26425051', '0.63625742', '0.49465368', '0.13777657', '0.36197599', '0.6548869', '0.90512925', '0.11523013', '0.89834602', '0.94027959', '0.3712392', '0.80847639', '0.1347392', '0.045154102', '0.88477946', '0.40443359', '0.91223543', '0.027264404', '0.25524213', '0.23252552', '0.59809072', '0.3866145', '0.25192747', '0.47912857', '0.30143537', '0.45477333', '0.72490732', '0.015737688', '0.22911936', '0.83857573', '0.29268957', '0.10637066'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.9957359 0.24908564 0.97057755] [0.70365761 0.92863942 0.2636599 ] [0.69816354 0.42328826 0.2611699 ] [0.10036925 0.27363209 0.66885072] [0.07000493 0.76950658 0.70132301] [0.19914831 0.06363841 0.03360129] [0.19668969 0.53593213 0.03371149] [0.52040478 0.13161874 0.2368768 ] [0.5178965 0.62682008 0.2342887 ] [0.23079468 0.12906426 0.40549465] [0.22781696 0.48793282 0.40621195] [0.27869739 0.82007436 0.27073528] [0.31578845 0.0458006 0.22929263] [0.31485542 0.61185844 0.2292518 ] [0.10420235 0.27609926 0.44201508]] spacegroup = 2 cell = [[8.0183, 0, 0], [-1.7177463848797, 7.1876926316609, 0], [-0.67502960099312, -0.1681447993181, 7.1133648616]] ========================================= Step Time Energy fmax BFGS: 0 22:08:26 -437.625538 3.5751 BFGS: 1 22:08:26 -439.457789 1.3066 BFGS: 2 22:08:26 -439.902922 0.5770 BFGS: 3 22:08:26 -439.953446 0.4639 BFGS: 4 22:08:26 -440.017828 0.5265 BFGS: 5 22:08:26 -440.052517 0.5788 BFGS: 6 22:08:26 -440.090758 0.3842 BFGS: 7 22:08:26 -440.125016 0.3449 BFGS: 8 22:08:26 -440.155008 0.2703 BFGS: 9 22:08:26 -440.173413 0.2625 BFGS: 10 22:08:26 -440.189967 0.2880 BFGS: 11 22:08:26 -440.204974 0.2288 BFGS: 12 22:08:26 -440.217182 0.1460 BFGS: 13 22:08:26 -440.224691 0.1694 BFGS: 14 22:08:26 -440.230599 0.1609 BFGS: 15 22:08:26 -440.236799 0.1209 BFGS: 16 22:08:26 -440.243271 0.1494 BFGS: 17 22:08:26 -440.248925 0.1499 BFGS: 18 22:08:27 -440.253871 0.1209 BFGS: 19 22:08:27 -440.260191 0.1642 BFGS: 20 22:08:27 -440.266450 0.1433 BFGS: 21 22:08:27 -440.270812 0.1106 BFGS: 22 22:08:27 -440.273306 0.0844 BFGS: 23 22:08:27 -440.274881 0.0658 BFGS: 24 22:08:27 -440.276493 0.0799 BFGS: 25 22:08:27 -440.277649 0.0677 BFGS: 26 22:08:27 -440.279603 0.0591 BFGS: 27 22:08:27 -440.280705 0.0558 BFGS: 28 22:08:27 -440.281684 0.0478 BFGS: 29 22:08:27 -440.282832 0.0495 BFGS: 30 22:08:27 -440.283725 0.0500 BFGS: 31 22:08:27 -440.283827 0.0567 BFGS: 32 22:08:27 -440.284779 0.0653 BFGS: 33 22:08:27 -440.285746 0.0584 BFGS: 34 22:08:27 -440.286664 0.0522 BFGS: 35 22:08:27 -440.287095 0.0647 BFGS: 36 22:08:27 -440.288282 0.0659 BFGS: 37 22:08:27 -440.290076 0.0651 BFGS: 38 22:08:27 -440.291758 0.0651 BFGS: 39 22:08:27 -440.292800 0.0592 BFGS: 40 22:08:27 -440.294344 0.0464 BFGS: 41 22:08:27 -440.295301 0.0450 BFGS: 42 22:08:27 -440.296412 0.0488 BFGS: 43 22:08:27 -440.297525 0.0450 BFGS: 44 22:08:27 -440.298845 0.0443 BFGS: 45 22:08:27 -440.299442 0.0477 BFGS: 46 22:08:27 -440.299731 0.0461 BFGS: 47 22:08:27 -440.299911 0.0453 BFGS: 48 22:08:27 -440.300459 0.0449 BFGS: 49 22:08:27 -440.300921 0.0395 BFGS: 50 22:08:28 -440.301321 0.0316 BFGS: 51 22:08:28 -440.301654 0.0349 BFGS: 52 22:08:28 -440.301863 0.0303 BFGS: 53 22:08:28 -440.302075 0.0268 BFGS: 54 22:08:28 -440.302061 0.0328 BFGS: 55 22:08:28 -440.301707 0.0339 BFGS: 56 22:08:28 -440.302470 0.0291 BFGS: 57 22:08:28 -440.302274 0.0354 BFGS: 58 22:08:28 -440.302525 0.0292 BFGS: 59 22:08:28 -440.302362 0.0184 BFGS: 60 22:08:28 -440.302444 0.0165 BFGS: 61 22:08:28 -440.302516 0.0131 BFGS: 62 22:08:28 -440.302579 0.0141 BFGS: 63 22:08:28 -440.302615 0.0135 BFGS: 64 22:08:28 -440.302657 0.0107 BFGS: 65 22:08:28 -440.302347 0.0101 BFGS: 66 22:08:28 -440.302376 0.0097 BFGS: 67 22:08:28 -440.302745 0.0092 BFGS: 68 22:08:28 -440.302489 0.0086 BFGS: 69 22:08:28 -440.302507 0.0081 BFGS: 70 22:08:28 -440.302525 0.0075 BFGS: 71 22:08:28 -440.302536 0.0082 BFGS: 72 22:08:28 -440.302545 0.0098 BFGS: 73 22:08:28 -440.302573 0.0093 BFGS: 74 22:08:28 -440.302935 0.0083 BFGS: 75 22:08:28 -440.302962 0.0073 BFGS: 76 22:08:28 -440.302973 0.0058 BFGS: 77 22:08:28 -440.302978 0.0040 BFGS: 78 22:08:28 -440.302634 0.0026 BFGS: 79 22:08:28 -440.302638 0.0022 BFGS: 80 22:08:28 -440.302641 0.0021 BFGS: 81 22:08:28 -440.302640 0.0023 BFGS: 82 22:08:28 -440.302638 0.0021 BFGS: 83 22:08:28 -440.302643 0.0024 BFGS: 84 22:08:28 -440.302637 0.0026 BFGS: 85 22:08:28 -440.302643 0.0022 BFGS: 86 22:08:28 -440.302642 0.0020 BFGS: 87 22:08:28 -440.302647 0.0023 BFGS: 88 22:08:28 -440.302649 0.0024 BFGS: 89 22:08:28 -440.302651 0.0019 BFGS: 90 22:08:28 -440.302651 0.0018 BFGS: 91 22:08:28 -440.302652 0.0020 BFGS: 92 22:08:28 -440.302302 0.0022 BFGS: 93 22:08:28 -440.302575 0.0023 BFGS: 94 22:08:28 -440.302578 0.0020 BFGS: 95 22:08:28 -440.302922 0.0014 BFGS: 96 22:08:28 -440.302921 0.0017 BFGS: 97 22:08:28 -440.302922 0.0017 BFGS: 98 22:08:28 -440.302580 0.0012 BFGS: 99 22:08:28 -440.302587 0.0009 BFGS: 100 22:08:28 -440.302579 0.0007 BFGS: 101 22:08:28 -440.302583 0.0007 BFGS: 102 22:08:28 -440.302585 0.0007 BFGS: 103 22:08:28 -440.302584 0.0009 BFGS: 104 22:08:28 -440.302580 0.0008 BFGS: 105 22:08:28 -440.302581 0.0009 BFGS: 106 22:08:29 -440.302582 0.0009 BFGS: 107 22:08:29 -440.302583 0.0006 BFGS: 108 22:08:29 -440.302579 0.0005 BFGS: 109 22:08:30 -440.302582 0.0005 BFGS: 110 22:08:30 -440.302583 0.0006 BFGS: 111 22:08:31 -440.302582 0.0006 BFGS: 112 22:08:31 -440.302577 0.0005 BFGS: 113 22:08:32 -440.302581 0.0004 BFGS: 114 22:08:32 -440.302586 0.0004 BFGS: 115 22:08:33 -440.302576 0.0003 BFGS: 116 22:08:33 -440.302582 0.0003 BFGS: 117 22:08:34 -440.302585 0.0003 BFGS: 118 22:08:34 -440.302581 0.0002 BFGS: 119 22:08:34 -440.302584 0.0002 BFGS: 120 22:08:34 -440.302582 0.0002 BFGS: 121 22:08:34 -440.302584 0.0002 BFGS: 122 22:08:34 -440.302580 0.0001 BFGS: 123 22:08:34 -440.302579 0.0001 BFGS: 124 22:08:34 -440.302576 0.0001 BFGS: 125 22:08:35 -440.302576 0.0001 BFGS: 126 22:08:35 -440.302578 0.0001 BFGS: 127 22:08:35 -440.302581 0.0001 BFGS: 128 22:08:35 -440.302578 0.0001 BFGS: 129 22:08:35 -440.302579 0.0001 BFGS: 130 22:08:35 -440.302578 0.0001 BFGS: 131 22:08:36 -440.302575 0.0001 BFGS: 132 22:08:36 -440.302579 0.0001 BFGS: 133 22:08:37 -440.302579 0.0001 BFGS: 134 22:08:37 -440.302576 0.0001 BFGS: 135 22:08:38 -440.302579 0.0001 BFGS: 136 22:08:38 -440.302581 0.0001 BFGS: 137 22:08:38 -440.302581 0.0001 BFGS: 138 22:08:39 -440.302582 0.0001 BFGS: 139 22:08:39 -440.302578 0.0001 BFGS: 140 22:08:40 -440.302579 0.0001 BFGS: 141 22:08:40 -440.302579 0.0001 BFGS: 142 22:08:40 -440.302577 0.0001 BFGS: 143 22:08:40 -440.302578 0.0001 BFGS: 144 22:08:41 -440.302579 0.0000 BFGS: 145 22:08:41 -440.302578 0.0000 BFGS: 146 22:08:41 -440.302580 0.0000 BFGS: 147 22:08:42 -440.302579 0.0000 BFGS: 148 22:08:42 -440.302582 0.0000 BFGS: 149 22:08:42 -440.302580 0.0000 BFGS: 150 22:08:42 -440.302578 0.0000 BFGS: 151 22:08:43 -440.302580 0.0000 BFGS: 152 22:08:43 -440.302581 0.0000 BFGS: 153 22:08:43 -440.302580 0.0000 BFGS: 154 22:08:43 -440.302579 0.0000 BFGS: 155 22:08:44 -440.302579 0.0000 BFGS: 156 22:08:45 -440.302579 0.0000 BFGS: 157 22:08:45 -440.302579 0.0000 BFGS: 158 22:08:45 -440.302580 0.0000 BFGS: 159 22:08:46 -440.302578 0.0000 BFGS: 160 22:08:47 -440.302576 0.0000 BFGS: 161 22:08:47 -440.302582 0.0000 BFGS: 162 22:08:47 -440.302582 0.0000 BFGS: 163 22:08:48 -440.302581 0.0000 BFGS: 164 22:08:48 -440.302582 0.0000 BFGS: 165 22:08:48 -440.302582 0.0000 BFGS: 166 22:08:48 -440.302581 0.0000 BFGS: 167 22:08:48 -440.302581 0.0000 BFGS: 168 22:08:49 -440.302580 0.0000 BFGS: 169 22:08:49 -440.302583 0.0000 BFGS: 170 22:08:50 -440.302580 0.0000 BFGS: 171 22:08:50 -440.302580 0.0000 BFGS: 172 22:08:50 -440.302580 0.0000 BFGS: 173 22:08:50 -440.302582 0.0000 BFGS: 174 22:08:51 -440.302586 0.0000 BFGS: 175 22:08:51 -440.302586 0.0000 BFGS: 176 22:08:51 -440.302581 0.0000 BFGS: 177 22:08:51 -440.302584 0.0000 BFGS: 178 22:08:51 -440.302582 0.0000 BFGS: 179 22:08:51 -440.302584 0.0000 BFGS: 180 22:08:51 -440.302584 0.0000 BFGS: 181 22:08:52 -440.302580 0.0000 BFGS: 182 22:08:52 -440.302582 0.0000 BFGS: 183 22:08:52 -440.302581 0.0000 BFGS: 184 22:08:52 -440.302583 0.0000 BFGS: 185 22:08:52 -440.302581 0.0000 BFGS: 186 22:08:53 -440.302583 0.0000 BFGS: 187 22:08:53 -440.302582 0.0000 BFGS: 188 22:08:53 -440.302583 0.0000 BFGS: 189 22:08:53 -440.302582 0.0000 BFGS: 190 22:08:53 -440.302583 0.0000 BFGS: 191 22:08:53 -440.302584 0.0000 BFGS: 192 22:08:54 -440.302580 0.0000 BFGS: 193 22:08:54 -440.302581 0.0000 BFGS: 194 22:08:54 -440.302582 0.0000 BFGS: 195 22:08:54 -440.302583 0.0000 BFGS: 196 22:08:54 -440.302583 0.0000 BFGS: 197 22:08:54 -440.302581 0.0000 BFGS: 198 22:08:55 -440.302581 0.0000 BFGS: 199 22:08:55 -440.302583 0.0000 BFGS: 200 22:08:55 -440.302581 0.0000 BFGS: 201 22:08:56 -440.302582 0.0000 BFGS: 202 22:08:56 -440.302583 0.0000 BFGS: 203 22:08:56 -440.302581 0.0000 BFGS: 204 22:08:56 -440.302581 0.0000 BFGS: 205 22:08:57 -440.302583 0.0000 BFGS: 206 22:08:57 -440.302582 0.0000 BFGS: 207 22:08:57 -440.302583 0.0000 BFGS: 208 22:08:57 -440.302582 0.0000 BFGS: 209 22:08:57 -440.302582 0.0000 BFGS: 210 22:08:58 -440.302581 0.0000 BFGS: 211 22:08:58 -440.302584 0.0000 BFGS: 212 22:08:59 -440.302582 0.0000 BFGS: 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-440.302583 0.0000 BFGS: 240 22:09:06 -440.302582 0.0000 BFGS: 241 22:09:07 -440.302582 0.0000 BFGS: 242 22:09:07 -440.302582 0.0000 BFGS: 243 22:09:07 -440.302584 0.0000 BFGS: 244 22:09:07 -440.302581 0.0000 BFGS: 245 22:09:07 -440.302581 0.0000 BFGS: 246 22:09:08 -440.302582 0.0000 BFGS: 247 22:09:08 -440.302583 0.0000 BFGS: 248 22:09:08 -440.302582 0.0000 BFGS: 249 22:09:08 -440.302581 0.0000 BFGS: 250 22:09:08 -440.302583 0.0000 BFGS: 251 22:09:08 -440.302583 0.0000 BFGS: 252 22:09:09 -440.302581 0.0000 BFGS: 253 22:09:09 -440.302583 0.0000 BFGS: 254 22:09:09 -440.302581 0.0000 BFGS: 255 22:09:09 -440.302582 0.0000 BFGS: 256 22:09:09 -440.302582 0.0000 BFGS: 257 22:09:10 -440.302583 0.0000 BFGS: 258 22:09:10 -440.302581 0.0000 BFGS: 259 22:09:10 -440.302582 0.0000 BFGS: 260 22:09:10 -440.302583 0.0000 BFGS: 261 22:09:10 -440.302583 0.0000 BFGS: 262 22:09:10 -440.302581 0.0000 BFGS: 263 22:09:10 -440.302581 0.0000 BFGS: 264 22:09:10 -440.302584 0.0000 BFGS: 265 22:09:10 -440.302581 0.0000 BFGS: 266 22:09:10 -440.302582 0.0000 BFGS: 267 22:09:10 -440.302583 0.0000 BFGS: 268 22:09:11 -440.302582 0.0000 BFGS: 269 22:09:11 -440.302581 0.0000 BFGS: 270 22:09:11 -440.302583 0.0000 BFGS: 271 22:09:11 -440.302582 0.0000 BFGS: 272 22:09:11 -440.302584 0.0000 BFGS: 273 22:09:11 -440.302581 0.0000 BFGS: 274 22:09:11 -440.302583 0.0000 BFGS: 275 22:09:12 -440.302582 0.0000 BFGS: 276 22:09:12 -440.302582 0.0000 BFGS: 277 22:09:12 -440.302582 0.0000 BFGS: 278 22:09:13 -440.302583 0.0000 BFGS: 279 22:09:13 -440.302581 0.0000 BFGS: 280 22:09:14 -440.302582 0.0000 BFGS: 281 22:09:14 -440.302582 0.0000 BFGS: 282 22:09:14 -440.302583 0.0000 BFGS: 283 22:09:15 -440.302582 0.0000 BFGS: 284 22:09:15 -440.302582 0.0000 BFGS: 285 22:09:15 -440.302584 0.0000 BFGS: 286 22:09:15 -440.302582 0.0000 BFGS: 287 22:09:16 -440.302582 0.0000 BFGS: 288 22:09:16 -440.302582 0.0000 BFGS: 289 22:09:16 -440.302583 0.0000 BFGS: 290 22:09:17 -440.302582 0.0000 BFGS: 291 22:09:17 -440.302581 0.0000 BFGS: 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22:33:57 -440.302581 0.0000 BFGS: 9980 22:33:57 -440.302581 0.0000 BFGS: 9981 22:33:57 -440.302582 0.0000 BFGS: 9982 22:33:57 -440.302583 0.0000 BFGS: 9983 22:33:57 -440.302581 0.0000 BFGS: 9984 22:33:57 -440.302583 0.0000 BFGS: 9985 22:33:57 -440.302581 0.0000 BFGS: 9986 22:33:57 -440.302582 0.0000 BFGS: 9987 22:33:57 -440.302581 0.0000 BFGS: 9988 22:33:57 -440.302582 0.0000 BFGS: 9989 22:33:58 -440.302582 0.0000 BFGS: 9990 22:33:58 -440.302584 0.0000 BFGS: 9991 22:33:58 -440.302581 0.0000 BFGS: 9992 22:33:58 -440.302581 0.0000 BFGS: 9993 22:33:59 -440.302582 0.0000 BFGS: 9994 22:33:59 -440.302581 0.0000 BFGS: 9995 22:33:59 -440.302582 0.0000 BFGS: 9996 22:33:59 -440.302582 0.0000 BFGS: 9997 22:33:59 -440.302582 0.0000 BFGS: 9998 22:33:59 -440.302582 0.0000 BFGS: 9999 22:33:59 -440.302582 0.0000 BFGS: 10000 22:33:59 -440.302581 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.3854507437733082e-07 eV/Angstrom Maximum stress component: 3.5643357859626482e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.99754341 0.24822635 0.9883122 ] [0.00245659 0.75177365 0.0116878 ] [0.70721966 0.93057041 0.2578286 ] [0.29278034 0.06942959 0.7421714 ] [0.72177337 0.42573141 0.25567731] [0.27822663 0.57426859 0.74432269] [0.07921585 0.26471761 0.67267732] [0.92078415 0.73528239 0.32732268] [0.06708094 0.77209948 0.68228422] [0.93291906 0.22790052 0.31771578] [0.20599094 0.05740755 0.05613711] [0.79400906 0.94259245 0.94386289] [0.20334918 0.54404721 0.06143807] [0.79665082 0.45595279 0.93856193] [0.51530611 0.14006446 0.23778899] [0.48469389 0.85993554 0.76221101] [0.51467758 0.61413553 0.24958675] [0.48532242 0.38586447 0.75041325] [0.22481635 0.1325665 0.40847397] [0.77518365 0.8674335 0.59152603] [0.21645235 0.48016237 0.41069866] [0.78354765 0.51983763 0.58930134] [0.3091102 0.82746608 0.28452349] [0.6908898 0.17253392 0.71547651] [0.31633335 0.04425236 0.24630652] [0.68366665 0.95574764 0.75369348] [0.3157274 0.61301186 0.25098232] [0.6842726 0.38698814 0.74901768] [0.10109381 0.27304873 0.4559169 ] [0.89890619 0.72695127 0.5440831 ]] cellpar = Cell([[7.917072542647868, -0.009017710741483758, 0.133396728109713], [-1.7041727560781594, 7.155298828135208, 0.007482133082775368], [-0.5489776624437118, -0.13110051033514938, 7.164522413707361]]) forces = [[ 1.54193208e-08 1.05263805e-08 -1.67809096e-09] [-1.54193208e-08 -1.05263805e-08 1.67809096e-09] [ 3.55442097e-08 -3.24463014e-08 -2.20546786e-08] [-3.55442097e-08 3.24463014e-08 2.20546786e-08] [-4.80459998e-08 1.07483265e-07 3.99920569e-08] [ 4.80459998e-08 -1.07483265e-07 -3.99920569e-08] [-4.11460994e-08 -1.03386383e-07 -7.97045400e-08] [ 4.11460994e-08 1.03386383e-07 7.97045400e-08] [-1.73644979e-08 5.12223477e-08 -8.23593646e-08] [ 1.73644979e-08 -5.12223477e-08 8.23593646e-08] [ 5.26880180e-08 -1.06529597e-08 -3.48381027e-08] [-5.26880180e-08 1.06529597e-08 3.48381027e-08] [ 1.19959212e-07 -1.56180759e-09 1.38545074e-07] [-1.19959212e-07 1.56180759e-09 -1.38545074e-07] [-8.97250500e-09 2.95831399e-08 4.64598400e-08] [ 8.97250500e-09 -2.95831399e-08 -4.64598400e-08] [-1.91661302e-08 4.03100398e-08 -8.98833481e-08] [ 1.91661302e-08 -4.03100398e-08 8.98833481e-08] [-6.26143956e-08 -1.10532211e-07 -5.72195990e-08] [ 6.26143956e-08 1.10532211e-07 5.72195990e-08] [-9.58464895e-08 2.45795582e-08 8.35999007e-08] [ 9.58464895e-08 -2.45795582e-08 -8.35999007e-08] [-1.23604146e-07 7.83244346e-09 -3.98750777e-08] [ 1.23604146e-07 -7.83244346e-09 3.98750777e-08] [-2.98268447e-08 2.88080367e-09 -3.30402697e-08] [ 2.98268447e-08 -2.88080367e-09 3.30402697e-08] [ 1.33177037e-07 1.02043580e-07 -1.35373778e-07] [-1.33177037e-07 -1.02043580e-07 1.35373778e-07] [-1.64242634e-08 1.14886705e-07 8.16466124e-08] [ 1.64242634e-08 -1.14886705e-07 -8.16466124e-08]] stress = [-1.21524360e-09 -3.56433579e-09 -1.53930557e-10 1.55070378e-09 1.53978506e-10 1.27065389e-10] energy per atom = -14.676752716339587 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.75709148 0.00111473 0.73598857] [0.92299988 0.33483882 0.57277016] [0.26673272 0.35208259 0.90731832] [0.23178876 0.40353274 0.54135229] [0.61239375 0.26425051 0.63625742] [0.49465368 0.13777657 0.36197599] [0.6548869 0.90512925 0.11523013] [0.89834602 0.94027959 0.3712392 ] [0.80847639 0.1347392 0.0451541 ] [0.88477946 0.40443359 0.91223543] [0.0272644 0.25524213 0.23252552] [0.59809072 0.3866145 0.25192747] [0.47912857 0.30143537 0.45477333] [0.72490732 0.01573769 0.22911936] [0.83857573 0.29268957 0.10637066]] spacegroup = 2 cell = [[6.7775, 0, 0], [3.2452384600694, 8.7906027999954, 0], [1.6348405461644, 0.20848250781836, 6.5342638944682]] ========================================= Step Time Energy fmax BFGS: 0 22:34:02 -435.676656 3.7047 BFGS: 1 22:34:02 -437.733035 1.7498 BFGS: 2 22:34:02 -438.192374 0.7171 BFGS: 3 22:34:02 -438.229713 0.4398 BFGS: 4 22:34:02 -438.246205 0.3227 BFGS: 5 22:34:02 -438.269105 0.2465 BFGS: 6 22:34:02 -438.276879 0.1852 BFGS: 7 22:34:02 -438.284248 0.1437 BFGS: 8 22:34:02 -438.289602 0.1139 BFGS: 9 22:34:02 -438.294564 0.1349 BFGS: 10 22:34:02 -438.299719 0.1383 BFGS: 11 22:34:03 -438.306521 0.1580 BFGS: 12 22:34:03 -438.314058 0.1504 BFGS: 13 22:34:03 -438.319598 0.1343 BFGS: 14 22:34:03 -438.322884 0.0987 BFGS: 15 22:34:03 -438.325019 0.0848 BFGS: 16 22:34:03 -438.327342 0.0754 BFGS: 17 22:34:04 -438.329587 0.0948 BFGS: 18 22:34:04 -438.332930 0.0828 BFGS: 19 22:34:04 -438.335421 0.0717 BFGS: 20 22:34:04 -438.336918 0.0746 BFGS: 21 22:34:04 -438.338591 0.0824 BFGS: 22 22:34:05 -438.340390 0.0906 BFGS: 23 22:34:05 -438.341907 0.0680 BFGS: 24 22:34:05 -438.342986 0.0536 BFGS: 25 22:34:05 -438.343595 0.0461 BFGS: 26 22:34:05 -438.344314 0.0493 BFGS: 27 22:34:05 -438.344978 0.0517 BFGS: 28 22:34:05 -438.345375 0.0491 BFGS: 29 22:34:05 -438.345940 0.0458 BFGS: 30 22:34:06 -438.346449 0.0430 BFGS: 31 22:34:06 -438.346942 0.0498 BFGS: 32 22:34:06 -438.347510 0.0506 BFGS: 33 22:34:06 -438.348187 0.0478 BFGS: 34 22:34:06 -438.348932 0.0571 BFGS: 35 22:34:06 -438.349871 0.0600 BFGS: 36 22:34:06 -438.350753 0.0467 BFGS: 37 22:34:06 -438.351568 0.0418 BFGS: 38 22:34:06 -438.351957 0.0375 BFGS: 39 22:34:07 -438.352632 0.0295 BFGS: 40 22:34:07 -438.352946 0.0287 BFGS: 41 22:34:07 -438.353216 0.0285 BFGS: 42 22:34:07 -438.353450 0.0265 BFGS: 43 22:34:07 -438.353630 0.0217 BFGS: 44 22:34:07 -438.353752 0.0197 BFGS: 45 22:34:07 -438.354217 0.0176 BFGS: 46 22:34:07 -438.354292 0.0139 BFGS: 47 22:34:07 -438.354361 0.0133 BFGS: 48 22:34:07 -438.354690 0.0117 BFGS: 49 22:34:07 -438.354720 0.0097 BFGS: 50 22:34:07 -438.354761 0.0092 BFGS: 51 22:34:07 -438.354786 0.0088 BFGS: 52 22:34:07 -438.354807 0.0085 BFGS: 53 22:34:07 -438.354481 0.0082 BFGS: 54 22:34:07 -438.354508 0.0102 BFGS: 55 22:34:07 -438.354518 0.0114 BFGS: 56 22:34:07 -438.354538 0.0092 BFGS: 57 22:34:07 -438.354581 0.0111 BFGS: 58 22:34:07 -438.354619 0.0118 BFGS: 59 22:34:07 -438.354670 0.0105 BFGS: 60 22:34:07 -438.354373 0.0114 BFGS: 61 22:34:07 -438.354709 0.0111 BFGS: 62 22:34:07 -438.355059 0.0149 BFGS: 63 22:34:07 -438.355457 0.0153 BFGS: 64 22:34:07 -438.355487 0.0137 BFGS: 65 22:34:07 -438.355525 0.0128 BFGS: 66 22:34:07 -438.355581 0.0146 BFGS: 67 22:34:07 -438.355654 0.0188 BFGS: 68 22:34:07 -438.355765 0.0209 BFGS: 69 22:34:07 -438.356247 0.0207 BFGS: 70 22:34:07 -438.356367 0.0236 BFGS: 71 22:34:07 -438.356816 0.0259 BFGS: 72 22:34:07 -438.357268 0.0229 BFGS: 73 22:34:07 -438.357340 0.0268 BFGS: 74 22:34:07 -438.357754 0.0272 BFGS: 75 22:34:07 -438.358260 0.0259 BFGS: 76 22:34:07 -438.358248 0.0241 BFGS: 77 22:34:07 -438.358695 0.0157 BFGS: 78 22:34:07 -438.359023 0.0135 BFGS: 79 22:34:08 -438.359058 0.0109 BFGS: 80 22:34:08 -438.359086 0.0092 BFGS: 81 22:34:08 -438.359101 0.0107 BFGS: 82 22:34:08 -438.359125 0.0089 BFGS: 83 22:34:08 -438.359158 0.0101 BFGS: 84 22:34:08 -438.359520 0.0099 BFGS: 85 22:34:09 -438.359829 0.0079 BFGS: 86 22:34:09 -438.359847 0.0076 BFGS: 87 22:34:09 -438.359864 0.0076 BFGS: 88 22:34:09 -438.360012 0.0075 BFGS: 89 22:34:09 -438.360029 0.0067 BFGS: 90 22:34:09 -438.360038 0.0060 BFGS: 91 22:34:09 -438.360051 0.0047 BFGS: 92 22:34:10 -438.360050 0.0044 BFGS: 93 22:34:10 -438.360060 0.0047 BFGS: 94 22:34:10 -438.360060 0.0043 BFGS: 95 22:34:11 -438.360070 0.0035 BFGS: 96 22:34:11 -438.360074 0.0034 BFGS: 97 22:34:11 -438.360075 0.0037 BFGS: 98 22:34:12 -438.360079 0.0028 BFGS: 99 22:34:12 -438.360079 0.0023 BFGS: 100 22:34:12 -438.360082 0.0017 BFGS: 101 22:34:12 -438.360085 0.0017 BFGS: 102 22:34:12 -438.360089 0.0017 BFGS: 103 22:34:12 -438.360093 0.0017 BFGS: 104 22:34:12 -438.360098 0.0016 BFGS: 105 22:34:12 -438.360093 0.0014 BFGS: 106 22:34:12 -438.360099 0.0014 BFGS: 107 22:34:12 -438.360093 0.0015 BFGS: 108 22:34:12 -438.360096 0.0016 BFGS: 109 22:34:12 -438.360098 0.0014 BFGS: 110 22:34:12 -438.360097 0.0015 BFGS: 111 22:34:13 -438.360101 0.0013 BFGS: 112 22:34:13 -438.360099 0.0015 BFGS: 113 22:34:14 -438.360109 0.0015 BFGS: 114 22:34:14 -438.360109 0.0013 BFGS: 115 22:34:14 -438.360106 0.0014 BFGS: 116 22:34:14 -438.360108 0.0012 BFGS: 117 22:34:14 -438.360109 0.0013 BFGS: 118 22:34:14 -438.360111 0.0015 BFGS: 119 22:34:14 -438.360107 0.0014 BFGS: 120 22:34:14 -438.360103 0.0009 BFGS: 121 22:34:14 -438.360104 0.0009 BFGS: 122 22:34:15 -438.360106 0.0008 BFGS: 123 22:34:15 -438.360103 0.0009 BFGS: 124 22:34:15 -438.360102 0.0008 BFGS: 125 22:34:15 -438.360103 0.0005 BFGS: 126 22:34:15 -438.360106 0.0004 BFGS: 127 22:34:15 -438.360104 0.0003 BFGS: 128 22:34:15 -438.360109 0.0003 BFGS: 129 22:34:15 -438.360105 0.0003 BFGS: 130 22:34:15 -438.360101 0.0003 BFGS: 131 22:34:15 -438.360106 0.0003 BFGS: 132 22:34:16 -438.360104 0.0003 BFGS: 133 22:34:16 -438.360104 0.0002 BFGS: 134 22:34:16 -438.360103 0.0002 BFGS: 135 22:34:16 -438.360103 0.0002 BFGS: 136 22:34:16 -438.360102 0.0002 BFGS: 137 22:34:16 -438.360108 0.0002 BFGS: 138 22:34:16 -438.360108 0.0003 BFGS: 139 22:34:16 -438.360105 0.0002 BFGS: 140 22:34:16 -438.360106 0.0001 BFGS: 141 22:34:16 -438.360111 0.0001 BFGS: 142 22:34:16 -438.360111 0.0001 BFGS: 143 22:34:16 -438.360104 0.0001 BFGS: 144 22:34:17 -438.360108 0.0002 BFGS: 145 22:34:17 -438.360107 0.0002 BFGS: 146 22:34:17 -438.360105 0.0002 BFGS: 147 22:34:17 -438.360104 0.0002 BFGS: 148 22:34:17 -438.360107 0.0002 BFGS: 149 22:34:18 -438.360109 0.0002 BFGS: 150 22:34:18 -438.360114 0.0002 BFGS: 151 22:34:18 -438.360108 0.0001 BFGS: 152 22:34:18 -438.360109 0.0001 BFGS: 153 22:34:18 -438.360107 0.0001 BFGS: 154 22:34:19 -438.360111 0.0001 BFGS: 155 22:34:19 -438.360116 0.0001 BFGS: 156 22:34:20 -438.360111 0.0000 BFGS: 157 22:34:20 -438.360106 0.0000 BFGS: 158 22:34:20 -438.360105 0.0000 BFGS: 159 22:34:20 -438.360112 0.0000 BFGS: 160 22:34:20 -438.360108 0.0001 BFGS: 161 22:34:20 -438.360110 0.0001 BFGS: 162 22:34:20 -438.360112 0.0001 BFGS: 163 22:34:20 -438.360111 0.0001 BFGS: 164 22:34:20 -438.360108 0.0001 BFGS: 165 22:34:20 -438.360111 0.0001 BFGS: 166 22:34:20 -438.360106 0.0001 BFGS: 167 22:34:20 -438.360106 0.0001 BFGS: 168 22:34:20 -438.359983 0.0001 BFGS: 169 22:34:20 -438.359981 0.0040 BFGS: 170 22:34:20 -438.359978 0.0000 BFGS: 171 22:34:20 -438.359981 0.0000 BFGS: 172 22:34:20 -438.359982 0.0000 BFGS: 173 22:34:20 -438.359985 0.0000 BFGS: 174 22:34:20 -438.359979 0.0000 BFGS: 175 22:34:20 -438.359979 0.0000 BFGS: 176 22:34:20 -438.359980 0.0000 BFGS: 177 22:34:20 -438.359980 0.0000 BFGS: 178 22:34:20 -438.359978 0.0000 BFGS: 179 22:34:20 -438.359979 0.0000 BFGS: 180 22:34:20 -438.359981 0.0000 BFGS: 181 22:34:20 -438.359979 0.0000 BFGS: 182 22:34:21 -438.359978 0.0000 BFGS: 183 22:34:21 -438.359977 0.0000 BFGS: 184 22:34:21 -438.359983 0.0000 BFGS: 185 22:34:21 -438.359981 0.0000 BFGS: 186 22:34:21 -438.359981 0.0000 BFGS: 187 22:34:21 -438.359978 0.0000 BFGS: 188 22:34:21 -438.359981 0.0000 BFGS: 189 22:34:21 -438.359983 0.0000 BFGS: 190 22:34:21 -438.359977 0.0000 BFGS: 191 22:34:21 -438.359980 0.0000 BFGS: 192 22:34:21 -438.359983 0.0000 BFGS: 193 22:34:21 -438.359979 0.0000 BFGS: 194 22:34:21 -438.359979 0.0000 BFGS: 195 22:34:21 -438.359980 0.0000 BFGS: 196 22:34:21 -438.359977 0.0000 BFGS: 197 22:34:21 -438.359978 0.0000 BFGS: 198 22:34:21 -438.359980 0.0000 BFGS: 199 22:34:21 -438.359979 0.0000 BFGS: 200 22:34:21 -438.359978 0.0000 BFGS: 201 22:34:21 -438.359980 0.0000 BFGS: 202 22:34:21 -438.359978 0.0000 BFGS: 203 22:34:21 -438.359979 0.0000 BFGS: 204 22:34:21 -438.359979 0.0000 BFGS: 205 22:34:21 -438.359979 0.0000 BFGS: 206 22:34:21 -438.359978 0.0000 BFGS: 207 22:34:21 -438.359977 0.0000 BFGS: 208 22:34:21 -438.359979 0.0000 BFGS: 209 22:34:21 -438.359975 0.0000 BFGS: 210 22:34:21 -438.359979 0.0000 BFGS: 211 22:34:21 -438.359977 0.0000 BFGS: 212 22:34:21 -438.359978 0.0000 BFGS: 213 22:34:21 -438.359977 0.0000 BFGS: 214 22:34:21 -438.359979 0.0000 BFGS: 215 22:34:21 -438.359977 0.0000 BFGS: 216 22:34:22 -438.359977 0.0000 BFGS: 217 22:34:22 -438.359978 0.0000 BFGS: 218 22:34:22 -438.359979 0.0000 BFGS: 219 22:34:22 -438.359975 0.0000 BFGS: 220 22:34:22 -438.359976 0.0000 BFGS: 221 22:34:22 -438.359979 0.0000 BFGS: 222 22:34:22 -438.359979 0.0000 BFGS: 223 22:34:22 -438.359980 0.0000 BFGS: 224 22:34:22 -438.359977 0.0000 BFGS: 225 22:34:23 -438.359978 0.0000 BFGS: 226 22:34:23 -438.359979 0.0000 BFGS: 227 22:34:24 -438.359976 0.0000 BFGS: 228 22:34:24 -438.359978 0.0000 BFGS: 229 22:34:24 -438.359978 0.0000 BFGS: 230 22:34:24 -438.359980 0.0000 BFGS: 231 22:34:25 -438.359977 0.0000 BFGS: 232 22:34:25 -438.359978 0.0000 BFGS: 233 22:34:25 -438.359980 0.0000 BFGS: 234 22:34:26 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22:53:48 -438.359980 0.0000 BFGS: 9975 22:53:48 -438.359978 0.0000 BFGS: 9976 22:53:49 -438.359980 0.0000 BFGS: 9977 22:53:49 -438.359977 0.0000 BFGS: 9978 22:53:49 -438.359978 0.0000 BFGS: 9979 22:53:49 -438.359980 0.0000 BFGS: 9980 22:53:49 -438.359978 0.0000 BFGS: 9981 22:53:49 -438.359978 0.0000 BFGS: 9982 22:53:49 -438.359979 0.0000 BFGS: 9983 22:53:49 -438.359979 0.0000 BFGS: 9984 22:53:49 -438.359978 0.0000 BFGS: 9985 22:53:49 -438.359978 0.0000 BFGS: 9986 22:53:49 -438.359979 0.0000 BFGS: 9987 22:53:49 -438.359978 0.0000 BFGS: 9988 22:53:49 -438.359979 0.0000 BFGS: 9989 22:53:49 -438.359977 0.0000 BFGS: 9990 22:53:49 -438.359980 0.0000 BFGS: 9991 22:53:49 -438.359979 0.0000 BFGS: 9992 22:53:49 -438.359979 0.0000 BFGS: 9993 22:53:49 -438.359978 0.0000 BFGS: 9994 22:53:49 -438.359979 0.0000 BFGS: 9995 22:53:49 -438.359977 0.0000 BFGS: 9996 22:53:49 -438.359978 0.0000 BFGS: 9997 22:53:49 -438.359978 0.0000 BFGS: 9998 22:53:49 -438.359981 0.0000 BFGS: 9999 22:53:49 -438.359978 0.0000 BFGS: 10000 22:53:49 -438.359978 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.672849334116413e-07 eV/Angstrom Maximum stress component: 3.0012886441214462e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.75891584 0.0096396 0.74166846] [0.24108416 0.9903604 0.25833154] [0.94304901 0.33400298 0.55724672] [0.05695099 0.66599702 0.44275328] [0.2720493 0.36016795 0.91011399] [0.7279507 0.63983205 0.08988601] [0.25126325 0.40620907 0.53540591] [0.74873675 0.59379093 0.46459409] [0.61502477 0.27617142 0.62985182] [0.38497523 0.72382858 0.37014818] [0.51364567 0.14218565 0.3705749 ] [0.48635433 0.85781435 0.6294251 ] [0.64343099 0.90667946 0.13104253] [0.35656901 0.09332054 0.86895747] [0.8867174 0.93982304 0.36636604] [0.1132826 0.06017696 0.63363396] [0.80412834 0.13370965 0.05710835] [0.19587166 0.86629035 0.94289165] [0.88183886 0.40384771 0.90584214] [0.11816114 0.59615229 0.09415786] [0.02784768 0.25304974 0.20990018] [0.97215232 0.74695026 0.79009982] [0.61754576 0.37623368 0.24843749] [0.38245424 0.62376632 0.75156251] [0.48558103 0.30849251 0.4524304 ] [0.51441897 0.69150749 0.5475696 ] [0.71468943 0.01781273 0.23306355] [0.28531057 0.98218727 0.76693645] [0.83991454 0.29237276 0.09201625] [0.16008546 0.70762724 0.90798375]] cellpar = Cell([[6.81244474858593, -0.07033176823147344, -0.026652725694203253], [3.170493121050526, 8.736382124992739, 0.032638541279903004], [1.615376149917118, 0.22485048365009042, 6.4849041713290765]]) forces = [[-6.28667564e-08 2.67284933e-07 -1.21280229e-07] [ 6.28667564e-08 -2.67284933e-07 1.21280229e-07] [ 7.45653197e-08 4.23024440e-08 -5.14435509e-08] [-7.45653197e-08 -4.23024440e-08 5.14435509e-08] [ 4.34050827e-09 1.58420252e-07 2.37371651e-07] [-4.34050827e-09 -1.58420252e-07 -2.37371651e-07] [ 4.98078851e-08 2.91036168e-08 -8.52103369e-08] [-4.98078851e-08 -2.91036168e-08 8.52103369e-08] [-2.42256923e-07 -1.46676407e-07 1.72032984e-07] [ 2.42256923e-07 1.46676407e-07 -1.72032984e-07] [ 3.67430514e-08 -1.29377454e-07 3.16300906e-08] [-3.67430514e-08 1.29377454e-07 -3.16300906e-08] [ 7.47304043e-09 -1.21951908e-08 1.43469487e-07] [-7.47304043e-09 1.21951908e-08 -1.43469487e-07] [-5.40476273e-08 7.59041013e-08 -4.64260073e-08] [ 5.40476273e-08 -7.59041013e-08 4.64260073e-08] [-1.65775114e-07 -1.81385355e-07 7.01736056e-08] [ 1.65775114e-07 1.81385355e-07 -7.01736056e-08] [ 1.33642519e-07 1.39594817e-07 -1.11837706e-07] [-1.33642519e-07 -1.39594817e-07 1.11837706e-07] [-2.51004459e-07 4.29694121e-08 2.77146275e-08] [ 2.51004459e-07 -4.29694121e-08 -2.77146275e-08] [ 2.73521658e-08 -4.97533136e-09 -4.06109347e-09] [-2.73521658e-08 4.97533136e-09 4.06109347e-09] [-1.60751793e-07 1.28935583e-08 2.12231511e-07] [ 1.60751793e-07 -1.28935583e-08 -2.12231511e-07] [-1.05575290e-07 -7.73692072e-08 -8.20127037e-08] [ 1.05575290e-07 7.73692072e-08 8.20127037e-08] [ 1.23129302e-07 2.66958112e-07 -2.28899272e-07] [-1.23129302e-07 -2.66958112e-07 2.28899272e-07]] stress = [-1.22324719e-09 2.99885932e-09 -3.00128864e-09 9.97945879e-10 2.11162121e-10 2.03914316e-09] energy per atom = -14.611999280814814 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1