element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A3B7C2_oI96_46_ab2c_2b6c_abc Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', '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: 1 Parameter values for parameter set 0: ['22.2409', '0.23102033', '0.51930003', '0.42519209', '0.67726115', '0.99927361', '0.72200132', '0.74624252', '0.53285794', '0.20861583', '0.9009792', '0.42651704', '0.53237005', '0.66864597', '0.50255428', '0.94585819', '0.6045498', '0.50549165', '0.65296927', '0.54134011', '0.18761105', '0.76690004', '0.59699754', '0.74351082', '0.83943445', '0.59236153', '0.19400401', '0.97125023', '0.84088778', '0.3003992', '0.28144038', '0.80870361', '0.79553873', '0.099100736', '0.95875448', '0.68066063', '0.095950358', '0.60089107', '0.059409557', '0.84394546'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.42519209] [0.25 0.99927361 0.72200132] [0.16864597 0.00255428 0.44585819] [0.1045498 0.00549165 0.15296927] [0.25 0.74624252 0.53285794] [0.25 0.20861583 0.9009792 ] [0.04134011 0.68761105 0.26690004] [0.09699754 0.24351082 0.33943445] [0.09236153 0.69400401 0.47125023] [0.34088778 0.8003992 0.78144038] [0.30870361 0.29553873 0.59910074] [0.45875448 0.18066063 0.59595036] [0. 0. 0.67726115] [0.25 0.42651704 0.53237005] [0.10089107 0.55940956 0.34394546]] spacegroup = 46 cell = [[22.2409, 0, 0], [0, 5.1381, 0], [0, 0, 11.5497]] ========================================= Step Time Energy fmax BFGS: 0 15:02:57 -1282.307579 3.3574 BFGS: 1 15:02:58 -1287.862001 1.5112 BFGS: 2 15:02:58 -1288.912323 0.5980 BFGS: 3 15:02:59 -1289.030951 0.4206 BFGS: 4 15:02:59 -1289.169752 0.3066 BFGS: 5 15:03:00 -1289.227732 0.2962 BFGS: 6 15:03:00 -1289.281809 0.2073 BFGS: 7 15:03:01 -1289.312393 0.1773 BFGS: 8 15:03:02 -1289.341953 0.1635 BFGS: 9 15:03:03 -1289.365528 0.1791 BFGS: 10 15:03:04 -1289.379992 0.1679 BFGS: 11 15:03:05 -1289.387388 0.1382 BFGS: 12 15:03:06 -1289.393242 0.0999 BFGS: 13 15:03:09 -1289.398668 0.0862 BFGS: 14 15:03:10 -1289.401409 0.0846 BFGS: 15 15:03:10 -1289.403471 0.0830 BFGS: 16 15:03:11 -1289.404192 0.0815 BFGS: 17 15:03:12 -1289.405202 0.0799 BFGS: 18 15:03:13 -1289.406376 0.0779 BFGS: 19 15:03:14 -1289.407593 0.0758 BFGS: 20 15:03:15 -1289.408919 0.0736 BFGS: 21 15:03:16 -1289.410313 0.0714 BFGS: 22 15:03:17 -1289.412804 0.0686 BFGS: 23 15:03:18 -1289.414468 0.0642 BFGS: 24 15:03:19 -1289.417546 0.0573 BFGS: 25 15:03:19 -1289.421214 0.0555 BFGS: 26 15:03:20 -1289.425147 0.0596 BFGS: 27 15:03:21 -1289.425385 0.0628 BFGS: 28 15:03:21 -1289.427329 0.0791 BFGS: 29 15:03:23 -1289.431280 0.0763 BFGS: 30 15:03:24 -1289.434838 0.0586 BFGS: 31 15:03:25 -1289.437748 0.0573 BFGS: 32 15:03:28 -1289.439504 0.0638 BFGS: 33 15:03:29 -1289.440062 0.0676 BFGS: 34 15:03:30 -1289.441856 0.0686 BFGS: 35 15:03:31 -1289.444867 0.0672 BFGS: 36 15:03:32 -1289.446235 0.0646 BFGS: 37 15:03:33 -1289.447253 0.0623 BFGS: 38 15:03:34 -1289.446799 0.0608 BFGS: 39 15:03:35 -1289.446354 0.0598 BFGS: 40 15:03:35 -1289.447325 0.0587 BFGS: 41 15:03:36 -1289.445631 0.0568 BFGS: 42 15:03:37 -1289.446369 0.0542 BFGS: 43 15:03:39 -1289.446927 0.0515 BFGS: 44 15:03:40 -1289.447431 0.0489 BFGS: 45 15:03:40 -1289.449024 0.0468 BFGS: 46 15:03:41 -1289.450831 0.0449 BFGS: 47 15:03:42 -1289.451458 0.0432 BFGS: 48 15:03:43 -1289.452655 0.0417 BFGS: 49 15:03:44 -1289.453322 0.0397 BFGS: 50 15:03:45 -1289.454004 0.0371 BFGS: 51 15:03:46 -1289.455959 0.0332 BFGS: 52 15:03:48 -1289.457063 0.0367 BFGS: 53 15:03:49 -1289.458456 0.0359 BFGS: 54 15:03:50 -1289.460994 0.0437 BFGS: 55 15:03:51 -1289.461735 0.0312 BFGS: 56 15:03:53 -1289.462187 0.0174 BFGS: 57 15:03:55 -1289.464304 0.0175 BFGS: 58 15:03:56 -1289.464486 0.0190 BFGS: 59 15:03:58 -1289.464614 0.0159 BFGS: 60 15:03:59 -1289.464741 0.0130 BFGS: 61 15:04:00 -1289.464835 0.0112 BFGS: 62 15:04:01 -1289.464968 0.0105 BFGS: 63 15:04:02 -1289.465024 0.0095 BFGS: 64 15:04:03 -1289.465059 0.0063 BFGS: 65 15:04:06 -1289.465120 0.0059 BFGS: 66 15:04:08 -1289.465140 0.0074 BFGS: 67 15:04:09 -1289.466572 0.0075 BFGS: 68 15:04:09 -1289.466626 0.0049 BFGS: 69 15:04:11 -1289.466650 0.0031 BFGS: 70 15:04:12 -1289.466686 0.0050 BFGS: 71 15:04:14 -1289.466703 0.0059 BFGS: 72 15:04:16 -1289.466743 0.0040 BFGS: 73 15:04:17 -1289.466737 0.0020 BFGS: 74 15:04:18 -1289.466743 0.0016 BFGS: 75 15:04:18 -1289.466721 0.0018 BFGS: 76 15:04:20 -1289.466744 0.0012 BFGS: 77 15:04:20 -1289.466750 0.0011 BFGS: 78 15:04:21 -1289.466742 0.0011 BFGS: 79 15:04:23 -1289.466733 0.0012 BFGS: 80 15:04:24 -1289.466747 0.0012 BFGS: 81 15:04:26 -1289.466749 0.0012 BFGS: 82 15:04:27 -1289.466746 0.0012 BFGS: 83 15:04:28 -1289.466743 0.0012 BFGS: 84 15:04:29 -1289.466739 0.0012 BFGS: 85 15:04:31 -1289.466733 0.0012 BFGS: 86 15:04:31 -1289.466748 0.0011 BFGS: 87 15:04:32 -1289.466755 0.0011 BFGS: 88 15:04:32 -1289.466763 0.0016 BFGS: 89 15:04:33 -1289.466769 0.0019 BFGS: 90 15:04:34 -1289.466785 0.0018 BFGS: 91 15:04:34 -1289.466773 0.0013 BFGS: 92 15:04:35 -1289.466749 0.0011 BFGS: 93 15:04:35 -1289.466763 0.0009 BFGS: 94 15:04:36 -1289.466763 0.0005 BFGS: 95 15:04:37 -1289.466740 0.0004 BFGS: 96 15:04:37 -1289.466761 0.0002 BFGS: 97 15:04:38 -1289.466770 0.0002 BFGS: 98 15:04:39 -1289.466748 0.0001 BFGS: 99 15:04:41 -1289.466753 0.0001 BFGS: 100 15:04:42 -1289.466780 0.0002 BFGS: 101 15:04:43 -1289.466764 0.0002 BFGS: 102 15:04:44 -1289.466754 0.0001 BFGS: 103 15:04:44 -1289.466766 0.0001 BFGS: 104 15:04:45 -1289.466770 0.0001 BFGS: 105 15:04:45 -1289.466776 0.0001 BFGS: 106 15:04:46 -1289.466761 0.0001 BFGS: 107 15:04:47 -1289.466750 0.0000 BFGS: 108 15:04:48 -1289.466760 0.0000 BFGS: 109 15:04:48 -1289.466756 0.0000 BFGS: 110 15:04:49 -1289.466758 0.0000 BFGS: 111 15:04:50 -1289.466761 0.0000 BFGS: 112 15:04:52 -1289.466770 0.0000 BFGS: 113 15:04:52 -1289.466751 0.0000 BFGS: 114 15:04:53 -1289.466758 0.0000 BFGS: 115 15:04:54 -1289.466756 0.0000 BFGS: 116 15:04:55 -1289.466753 0.0000 BFGS: 117 15:04:56 -1289.466758 0.0000 BFGS: 118 15:04:56 -1289.466744 0.0000 BFGS: 119 15:04:57 -1289.466750 0.0000 BFGS: 120 15:04:58 -1289.466761 0.0000 BFGS: 121 15:04:58 -1289.466747 0.0000 BFGS: 122 15:04:58 -1289.466751 0.0000 BFGS: 123 15:05:00 -1289.466753 0.0000 BFGS: 124 15:05:00 -1289.466749 0.0000 BFGS: 125 15:05:00 -1289.466748 0.0000 BFGS: 126 15:05:01 -1289.466767 0.0000 BFGS: 127 15:05:01 -1289.466749 0.0000 BFGS: 128 15:05:02 -1289.466752 0.0000 BFGS: 129 15:05:03 -1289.466754 0.0000 BFGS: 130 15:05:03 -1289.466752 0.0000 BFGS: 131 15:05:04 -1289.466749 0.0000 BFGS: 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0.0000 BFGS: 158 15:05:18 -1289.466756 0.0000 BFGS: 159 15:05:18 -1289.466749 0.0000 BFGS: 160 15:05:18 -1289.466752 0.0000 BFGS: 161 15:05:19 -1289.466751 0.0000 BFGS: 162 15:05:20 -1289.466760 0.0000 BFGS: 163 15:05:20 -1289.466749 0.0000 BFGS: 164 15:05:22 -1289.466752 0.0000 BFGS: 165 15:05:22 -1289.466750 0.0000 BFGS: 166 15:05:23 -1289.466749 0.0000 BFGS: 167 15:05:23 -1289.466752 0.0000 BFGS: 168 15:05:24 -1289.466753 0.0000 BFGS: 169 15:05:26 -1289.466747 0.0000 BFGS: 170 15:05:27 -1289.466752 0.0000 BFGS: 171 15:05:28 -1289.466761 0.0000 BFGS: 172 15:05:29 -1289.466751 0.0000 BFGS: 173 15:05:30 -1289.466749 0.0000 BFGS: 174 15:05:32 -1289.466755 0.0000 BFGS: 175 15:05:32 -1289.466746 0.0000 BFGS: 176 15:05:33 -1289.466751 0.0000 BFGS: 177 15:05:33 -1289.466749 0.0000 BFGS: 178 15:05:34 -1289.466756 0.0000 BFGS: 179 15:05:34 -1289.466752 0.0000 BFGS: 180 15:05:35 -1289.466752 0.0000 BFGS: 181 15:05:35 -1289.466752 0.0000 BFGS: 182 15:05:35 -1289.466750 0.0000 BFGS: 183 15:05:36 -1289.466752 0.0000 BFGS: 184 15:05:36 -1289.466747 0.0000 BFGS: 185 15:05:36 -1289.466750 0.0000 BFGS: 186 15:05:37 -1289.466762 0.0000 BFGS: 187 15:05:37 -1289.466752 0.0000 BFGS: 188 15:05:37 -1289.466750 0.0000 BFGS: 189 15:05:37 -1289.466754 0.0000 BFGS: 190 15:05:38 -1289.466753 0.0000 BFGS: 191 15:05:38 -1289.466749 0.0000 BFGS: 192 15:05:40 -1289.466748 0.0000 BFGS: 193 15:05:40 -1289.466748 0.0000 BFGS: 194 15:05:41 -1289.466754 0.0000 BFGS: 195 15:05:41 -1289.466748 0.0000 BFGS: 196 15:05:41 -1289.466751 0.0000 BFGS: 197 15:05:42 -1289.466764 0.0000 BFGS: 198 15:05:43 -1289.466751 0.0000 BFGS: 199 15:05:43 -1289.466748 0.0000 BFGS: 200 15:05:43 -1289.466751 0.0000 BFGS: 201 15:05:44 -1289.466752 0.0000 BFGS: 202 15:05:45 -1289.466753 0.0000 BFGS: 203 15:05:45 -1289.466752 0.0000 BFGS: 204 15:05:45 -1289.466755 0.0000 BFGS: 205 15:05:46 -1289.466751 0.0000 BFGS: 206 15:05:47 -1289.466755 0.0000 BFGS: 207 15:05:48 -1289.466750 0.0000 BFGS: 208 15:05:49 -1289.466751 0.0000 BFGS: 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0.0000 BFGS: 235 15:06:01 -1289.466752 0.0000 BFGS: 236 15:06:01 -1289.466751 0.0000 BFGS: 237 15:06:01 -1289.466752 0.0000 BFGS: 238 15:06:02 -1289.466751 0.0000 BFGS: 239 15:06:02 -1289.466753 0.0000 BFGS: 240 15:06:03 -1289.466759 0.0000 BFGS: 241 15:06:03 -1289.466751 0.0000 BFGS: 242 15:06:04 -1289.466752 0.0000 BFGS: 243 15:06:04 -1289.466753 0.0000 BFGS: 244 15:06:05 -1289.466749 0.0000 BFGS: 245 15:06:06 -1289.466751 0.0000 BFGS: 246 15:06:06 -1289.466750 0.0000 BFGS: 247 15:06:07 -1289.466754 0.0000 BFGS: 248 15:06:07 -1289.466759 0.0000 BFGS: 249 15:06:07 -1289.466746 0.0000 BFGS: 250 15:06:08 -1289.466750 0.0000 BFGS: 251 15:06:08 -1289.466750 0.0000 BFGS: 252 15:06:08 -1289.466756 0.0000 BFGS: 253 15:06:09 -1289.466751 0.0000 BFGS: 254 15:06:10 -1289.466748 0.0000 BFGS: 255 15:06:10 -1289.466754 0.0000 BFGS: 256 15:06:11 -1289.466753 0.0000 BFGS: 257 15:06:11 -1289.466758 0.0000 BFGS: 258 15:06:11 -1289.466745 0.0000 BFGS: 259 15:06:12 -1289.466754 0.0000 BFGS: 260 15:06:12 -1289.466749 0.0000 BFGS: 261 15:06:12 -1289.466750 0.0000 BFGS: 262 15:06:12 -1289.466752 0.0000 BFGS: 263 15:06:13 -1289.466750 0.0000 BFGS: 264 15:06:13 -1289.466756 0.0000 BFGS: 265 15:06:13 -1289.466752 0.0000 BFGS: 266 15:06:13 -1289.466749 0.0000 BFGS: 267 15:06:13 -1289.466753 0.0000 BFGS: 268 15:06:14 -1289.466748 0.0000 BFGS: 269 15:06:14 -1289.466762 0.0000 BFGS: 270 15:06:15 -1289.466747 0.0000 BFGS: 271 15:06:15 -1289.466752 0.0000 BFGS: 272 15:06:15 -1289.466751 0.0000 BFGS: 273 15:06:16 -1289.466749 0.0000 BFGS: 274 15:06:16 -1289.466753 0.0000 BFGS: 275 15:06:17 -1289.466752 0.0000 BFGS: 276 15:06:17 -1289.466752 0.0000 BFGS: 277 15:06:18 -1289.466750 0.0000 BFGS: 278 15:06:18 -1289.466760 0.0000 BFGS: 279 15:06:19 -1289.466749 0.0000 BFGS: 280 15:06:19 -1289.466754 0.0000 BFGS: 281 15:06:19 -1289.466749 0.0000 BFGS: 282 15:06:19 -1289.466754 0.0000 BFGS: 283 15:06:19 -1289.466751 0.0000 BFGS: 284 15:06:19 -1289.466750 0.0000 BFGS: 285 15:06:20 -1289.466760 0.0000 BFGS: 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-1289.466751 0.0000 BFGS: 9880 15:35:14 -1289.466752 0.0000 BFGS: 9881 15:35:14 -1289.466751 0.0000 BFGS: 9882 15:35:14 -1289.466752 0.0000 BFGS: 9883 15:35:14 -1289.466750 0.0000 BFGS: 9884 15:35:14 -1289.466753 0.0000 BFGS: 9885 15:35:14 -1289.466751 0.0000 BFGS: 9886 15:35:15 -1289.466760 0.0000 BFGS: 9887 15:35:15 -1289.466748 0.0000 BFGS: 9888 15:35:15 -1289.466754 0.0000 BFGS: 9889 15:35:15 -1289.466747 0.0000 BFGS: 9890 15:35:15 -1289.466752 0.0000 BFGS: 9891 15:35:15 -1289.466750 0.0000 BFGS: 9892 15:35:15 -1289.466756 0.0000 BFGS: 9893 15:35:15 -1289.466750 0.0000 BFGS: 9894 15:35:15 -1289.466751 0.0000 BFGS: 9895 15:35:15 -1289.466758 0.0000 BFGS: 9896 15:35:15 -1289.466750 0.0000 BFGS: 9897 15:35:15 -1289.466750 0.0000 BFGS: 9898 15:35:16 -1289.466750 0.0000 BFGS: 9899 15:35:16 -1289.466757 0.0000 BFGS: 9900 15:35:16 -1289.466746 0.0000 BFGS: 9901 15:35:16 -1289.466754 0.0000 BFGS: 9902 15:35:16 -1289.466753 0.0000 BFGS: 9903 15:35:16 -1289.466751 0.0000 BFGS: 9904 15:35:16 -1289.466750 0.0000 BFGS: 9905 15:35:17 -1289.466757 0.0000 BFGS: 9906 15:35:17 -1289.466751 0.0000 BFGS: 9907 15:35:17 -1289.466752 0.0000 BFGS: 9908 15:35:17 -1289.466753 0.0000 BFGS: 9909 15:35:17 -1289.466748 0.0000 BFGS: 9910 15:35:18 -1289.466752 0.0000 BFGS: 9911 15:35:18 -1289.466750 0.0000 BFGS: 9912 15:35:18 -1289.466756 0.0000 BFGS: 9913 15:35:18 -1289.466750 0.0000 BFGS: 9914 15:35:18 -1289.466758 0.0000 BFGS: 9915 15:35:19 -1289.466750 0.0000 BFGS: 9916 15:35:19 -1289.466750 0.0000 BFGS: 9917 15:35:19 -1289.466752 0.0000 BFGS: 9918 15:35:19 -1289.466754 0.0000 BFGS: 9919 15:35:20 -1289.466749 0.0000 BFGS: 9920 15:35:20 -1289.466752 0.0000 BFGS: 9921 15:35:20 -1289.466748 0.0000 BFGS: 9922 15:35:20 -1289.466761 0.0000 BFGS: 9923 15:35:20 -1289.466749 0.0000 BFGS: 9924 15:35:20 -1289.466753 0.0000 BFGS: 9925 15:35:21 -1289.466751 0.0000 BFGS: 9926 15:35:21 -1289.466750 0.0000 BFGS: 9927 15:35:22 -1289.466753 0.0000 BFGS: 9928 15:35:22 -1289.466753 0.0000 BFGS: 9929 15:35:22 -1289.466749 0.0000 BFGS: 9930 15:35:22 -1289.466750 0.0000 BFGS: 9931 15:35:23 -1289.466753 0.0000 BFGS: 9932 15:35:23 -1289.466749 0.0000 BFGS: 9933 15:35:23 -1289.466764 0.0000 BFGS: 9934 15:35:24 -1289.466746 0.0000 BFGS: 9935 15:35:24 -1289.466749 0.0000 BFGS: 9936 15:35:25 -1289.466753 0.0000 BFGS: 9937 15:35:26 -1289.466750 0.0000 BFGS: 9938 15:35:26 -1289.466755 0.0000 BFGS: 9939 15:35:26 -1289.466750 0.0000 BFGS: 9940 15:35:27 -1289.466751 0.0000 BFGS: 9941 15:35:27 -1289.466751 0.0000 BFGS: 9942 15:35:27 -1289.466750 0.0000 BFGS: 9943 15:35:28 -1289.466763 0.0000 BFGS: 9944 15:35:28 -1289.466745 0.0000 BFGS: 9945 15:35:29 -1289.466750 0.0000 BFGS: 9946 15:35:29 -1289.466752 0.0000 BFGS: 9947 15:35:29 -1289.466752 0.0000 BFGS: 9948 15:35:29 -1289.466753 0.0000 BFGS: 9949 15:35:29 -1289.466752 0.0000 BFGS: 9950 15:35:30 -1289.466752 0.0000 BFGS: 9951 15:35:30 -1289.466750 0.0000 BFGS: 9952 15:35:30 -1289.466750 0.0000 BFGS: 9953 15:35:30 -1289.466751 0.0000 BFGS: 9954 15:35:31 -1289.466759 0.0000 BFGS: 9955 15:35:31 -1289.466751 0.0000 BFGS: 9956 15:35:31 -1289.466751 0.0000 BFGS: 9957 15:35:31 -1289.466753 0.0000 BFGS: 9958 15:35:31 -1289.466751 0.0000 BFGS: 9959 15:35:32 -1289.466749 0.0000 BFGS: 9960 15:35:32 -1289.466753 0.0000 BFGS: 9961 15:35:32 -1289.466751 0.0000 BFGS: 9962 15:35:32 -1289.466750 0.0000 BFGS: 9963 15:35:32 -1289.466764 0.0000 BFGS: 9964 15:35:33 -1289.466746 0.0000 BFGS: 9965 15:35:33 -1289.466749 0.0000 BFGS: 9966 15:35:33 -1289.466753 0.0000 BFGS: 9967 15:35:33 -1289.466751 0.0000 BFGS: 9968 15:35:33 -1289.466754 0.0000 BFGS: 9969 15:35:33 -1289.466752 0.0000 BFGS: 9970 15:35:34 -1289.466751 0.0000 BFGS: 9971 15:35:34 -1289.466750 0.0000 BFGS: 9972 15:35:34 -1289.466752 0.0000 BFGS: 9973 15:35:34 -1289.466755 0.0000 BFGS: 9974 15:35:34 -1289.466747 0.0000 BFGS: 9975 15:35:34 -1289.466759 0.0000 BFGS: 9976 15:35:35 -1289.466750 0.0000 BFGS: 9977 15:35:35 -1289.466751 0.0000 BFGS: 9978 15:35:35 -1289.466756 0.0000 BFGS: 9979 15:35:35 -1289.466750 0.0000 BFGS: 9980 15:35:35 -1289.466749 0.0000 BFGS: 9981 15:35:35 -1289.466753 0.0000 BFGS: 9982 15:35:35 -1289.466751 0.0000 BFGS: 9983 15:35:36 -1289.466753 0.0000 BFGS: 9984 15:35:36 -1289.466752 0.0000 BFGS: 9985 15:35:36 -1289.466751 0.0000 BFGS: 9986 15:35:36 -1289.466758 0.0000 BFGS: 9987 15:35:36 -1289.466746 0.0000 BFGS: 9988 15:35:37 -1289.466754 0.0000 BFGS: 9989 15:35:37 -1289.466749 0.0000 BFGS: 9990 15:35:37 -1289.466753 0.0000 BFGS: 9991 15:35:37 -1289.466752 0.0000 BFGS: 9992 15:35:37 -1289.466750 0.0000 BFGS: 9993 15:35:38 -1289.466756 0.0000 BFGS: 9994 15:35:38 -1289.466752 0.0000 BFGS: 9995 15:35:38 -1289.466755 0.0000 BFGS: 9996 15:35:39 -1289.466745 0.0000 BFGS: 9997 15:35:39 -1289.466757 0.0000 BFGS: 9998 15:35:39 -1289.466750 0.0000 BFGS: 9999 15:35:39 -1289.466751 0.0000 BFGS: 10000 15:35:40 -1289.466753 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.1252628240554492e-07 eV/Angstrom Maximum stress component: 1.5403008031747572e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[0. 0. 0.41420661] [0.5 0. 0.41420661] [0.5 0.5 0.91420661] [0. 0.5 0.91420661] [0.25 0.99320853 0.71594144] [0.75 0.00679147 0.71594144] [0.75 0.49320853 0.21594144] [0.25 0.50679147 0.21594144] [0.1688909 0.00350042 0.44594975] [0.8311091 0.99649958 0.44594975] [0.6688909 0.99649958 0.44594975] [0.3311091 0.00350042 0.44594975] [0.6688909 0.50350042 0.94594975] [0.3311091 0.49649958 0.94594975] [0.1688909 0.49649958 0.94594975] [0.8311091 0.50350042 0.94594975] [0.10368817 0.99286237 0.15977997] [0.89631183 0.00713763 0.15977997] [0.60368817 0.00713763 0.15977997] [0.39631183 0.99286237 0.15977997] [0.60368817 0.49286237 0.65977997] [0.39631183 0.50713763 0.65977997] [0.10368817 0.50713763 0.65977997] [0.89631183 0.49286237 0.65977997] [0.25 0.74044008 0.53095241] [0.75 0.25955992 0.53095241] [0.75 0.24044008 0.03095241] [0.25 0.75955992 0.03095241] [0.25 0.19555344 0.90462847] [0.75 0.80444656 0.90462847] [0.75 0.69555344 0.40462847] [0.25 0.30444656 0.40462847] [0.04244339 0.66559048 0.26459981] [0.95755661 0.33440952 0.26459981] [0.54244339 0.33440952 0.26459981] [0.45755661 0.66559048 0.26459981] [0.54244339 0.16559048 0.76459981] [0.45755661 0.83440952 0.76459981] [0.04244339 0.83440952 0.76459981] [0.95755661 0.16559048 0.76459981] [0.09477116 0.25275166 0.34027827] [0.90522884 0.74724834 0.34027827] [0.59477116 0.74724834 0.34027827] [0.40522884 0.25275166 0.34027827] [0.59477116 0.75275166 0.84027827] [0.40522884 0.24724834 0.84027827] [0.09477116 0.24724834 0.84027827] [0.90522884 0.75275166 0.84027827] [0.09166227 0.68749221 0.46912385] [0.90833773 0.31250779 0.46912385] [0.59166227 0.31250779 0.46912385] [0.40833773 0.68749221 0.46912385] [0.59166227 0.18749221 0.96912385] [0.40833773 0.81250779 0.96912385] [0.09166227 0.81250779 0.96912385] [0.90833773 0.18749221 0.96912385] [0.34343221 0.81683204 0.78628065] [0.65656779 0.18316796 0.78628065] [0.84343221 0.18316796 0.78628065] [0.15656779 0.81683204 0.78628065] [0.84343221 0.31683204 0.28628065] [0.15656779 0.68316796 0.28628065] [0.34343221 0.68316796 0.28628065] [0.65656779 0.31683204 0.28628065] [0.30684292 0.31304365 0.59741118] [0.69315708 0.68695635 0.59741118] [0.80684292 0.68695635 0.59741118] [0.19315708 0.31304365 0.59741118] [0.80684292 0.81304365 0.09741118] [0.19315708 0.18695635 0.09741118] [0.30684292 0.18695635 0.09741118] [0.69315708 0.81304365 0.09741118] [0.46124866 0.1807395 0.59707578] [0.53875134 0.8192605 0.59707578] [0.96124866 0.8192605 0.59707578] [0.03875134 0.1807395 0.59707578] [0.96124866 0.6807395 0.09707578] [0.03875134 0.3192605 0.09707578] [0.46124866 0.3192605 0.09707578] [0.53875134 0.6807395 0.09707578] [0. 0. 0.67557317] [0.5 0. 0.67557317] [0.5 0.5 0.17557317] [0. 0.5 0.17557317] [0.25 0.43326993 0.532597 ] [0.75 0.56673007 0.532597 ] [0.75 0.93326993 0.032597 ] [0.25 0.06673007 0.032597 ] [0.09850978 0.55774527 0.34473118] [0.90149022 0.44225473 0.34473118] [0.59850978 0.44225473 0.34473118] [0.40149022 0.55774527 0.34473118] [0.59850978 0.05774527 0.84473118] [0.40149022 0.94225473 0.84473118] [0.09850978 0.94225473 0.84473118] [0.90149022 0.05774527 0.84473118]] cellpar = Cell([22.34892252336131, 5.183769345732318, 11.435892026792336]) forces = [[ 0.00000000e+00 0.00000000e+00 2.00905754e-09] [ 0.00000000e+00 0.00000000e+00 2.00905754e-09] [ 0.00000000e+00 0.00000000e+00 2.00905754e-09] [ 0.00000000e+00 0.00000000e+00 2.00905754e-09] [-1.32226434e-29 3.98197739e-08 4.05521341e-08] [-3.52603825e-29 -3.98197739e-08 4.05521341e-08] [ 0.00000000e+00 3.98197739e-08 4.05521341e-08] [-1.76301913e-29 -3.98197739e-08 4.05521341e-08] [ 8.52923712e-08 5.97817120e-08 1.82416794e-08] [-8.52923712e-08 -5.97817120e-08 1.82416794e-08] [ 8.52923712e-08 -5.97817120e-08 1.82416794e-08] [-8.52923712e-08 5.97817120e-08 1.82416794e-08] [ 8.52923712e-08 5.97817120e-08 1.82416794e-08] [-8.52923712e-08 -5.97817120e-08 1.82416794e-08] [ 8.52923712e-08 -5.97817120e-08 1.82416794e-08] [-8.52923712e-08 5.97817120e-08 1.82416794e-08] [ 1.42854795e-09 -1.74775850e-09 -2.67439698e-09] [-1.42854795e-09 1.74775850e-09 -2.67439698e-09] [ 1.42854795e-09 1.74775850e-09 -2.67439698e-09] [-1.42854795e-09 -1.74775850e-09 -2.67439698e-09] [ 1.42854795e-09 -1.74775850e-09 -2.67439698e-09] [-1.42854795e-09 1.74775850e-09 -2.67439698e-09] [ 1.42854795e-09 1.74775850e-09 -2.67439698e-09] [-1.42854795e-09 -1.74775850e-09 -2.67439698e-09] [ 0.00000000e+00 -2.21723302e-08 1.61397382e-08] [ 0.00000000e+00 2.21723302e-08 1.61397382e-08] [ 0.00000000e+00 -2.21723302e-08 1.61397382e-08] [ 0.00000000e+00 2.21723302e-08 1.61397382e-08] [ 2.31396260e-29 -1.32927863e-09 2.12526282e-07] [ 0.00000000e+00 1.32927863e-09 2.12526282e-07] [ 1.76301913e-29 -1.32927863e-09 2.12526282e-07] [-8.81509563e-30 1.32927863e-09 2.12526282e-07] [-1.09238705e-09 6.68094087e-09 5.58898546e-09] [ 1.09238705e-09 -6.68094087e-09 5.58898546e-09] [-1.09238705e-09 -6.68094087e-09 5.58898546e-09] [ 1.09238705e-09 6.68094087e-09 5.58898546e-09] [-1.09238705e-09 6.68094087e-09 5.58898546e-09] [ 1.09238705e-09 -6.68094087e-09 5.58898546e-09] [-1.09238705e-09 -6.68094087e-09 5.58898546e-09] [ 1.09238705e-09 6.68094087e-09 5.58898546e-09] [-7.12941787e-09 -2.61014406e-09 -3.11685792e-09] [ 7.12941787e-09 2.61014406e-09 -3.11685792e-09] [-7.12941787e-09 2.61014406e-09 -3.11685792e-09] [ 7.12941787e-09 -2.61014406e-09 -3.11685792e-09] [-7.12941787e-09 -2.61014406e-09 -3.11685792e-09] [ 7.12941787e-09 2.61014406e-09 -3.11685792e-09] [-7.12941787e-09 2.61014406e-09 -3.11685792e-09] [ 7.12941787e-09 -2.61014406e-09 -3.11685792e-09] [ 1.63664550e-08 1.51504773e-08 3.18674416e-08] [-1.63664550e-08 -1.51504773e-08 3.18674416e-08] [ 1.63664550e-08 -1.51504773e-08 3.18674416e-08] [-1.63664550e-08 1.51504773e-08 3.18674416e-08] [ 1.63664550e-08 1.51504773e-08 3.18674416e-08] [-1.63664550e-08 -1.51504773e-08 3.18674416e-08] [ 1.63664550e-08 -1.51504773e-08 3.18674416e-08] [-1.63664550e-08 1.51504773e-08 3.18674416e-08] [ 2.86983252e-08 2.40911964e-08 -6.27611123e-09] [-2.86983252e-08 -2.40911964e-08 -6.27611123e-09] [ 2.86983252e-08 -2.40911964e-08 -6.27611123e-09] [-2.86983252e-08 2.40911964e-08 -6.27611123e-09] [ 2.86983252e-08 2.40911964e-08 -6.27611123e-09] [-2.86983252e-08 -2.40911964e-08 -6.27611123e-09] [ 2.86983252e-08 -2.40911964e-08 -6.27611123e-09] [-2.86983252e-08 2.40911964e-08 -6.27611123e-09] [-8.58620643e-08 -1.41323442e-08 -1.43501499e-07] [ 8.58620643e-08 1.41323442e-08 -1.43501499e-07] [-8.58620643e-08 1.41323442e-08 -1.43501499e-07] [ 8.58620643e-08 -1.41323442e-08 -1.43501499e-07] [-8.58620643e-08 -1.41323442e-08 -1.43501499e-07] [ 8.58620643e-08 1.41323442e-08 -1.43501499e-07] [-8.58620643e-08 1.41323442e-08 -1.43501499e-07] [ 8.58620643e-08 -1.41323442e-08 -1.43501499e-07] [ 8.46056308e-08 -1.06015790e-07 3.50802288e-09] [-8.46056308e-08 1.06015790e-07 3.50802288e-09] [ 8.46056308e-08 1.06015790e-07 3.50802288e-09] [-8.46056308e-08 -1.06015790e-07 3.50802288e-09] [ 8.46056308e-08 -1.06015790e-07 3.50802288e-09] [-8.46056308e-08 1.06015790e-07 3.50802288e-09] [ 8.46056308e-08 1.06015790e-07 3.50802288e-09] [-8.46056308e-08 -1.06015790e-07 3.50802288e-09] [ 0.00000000e+00 0.00000000e+00 -1.08651846e-07] [ 0.00000000e+00 0.00000000e+00 -1.08651846e-07] [ 0.00000000e+00 0.00000000e+00 -1.08651846e-07] [ 0.00000000e+00 0.00000000e+00 -1.08651846e-07] [-1.41041530e-28 -9.01342393e-09 -3.54072320e-08] [ 2.82083060e-28 9.01342393e-09 -3.54072320e-08] [ 0.00000000e+00 -9.01342393e-09 -3.54072320e-08] [ 3.87864208e-28 9.01342393e-09 -3.54072320e-08] [ 7.68733298e-08 -4.48077606e-08 3.27786656e-08] [-7.68733298e-08 4.48077606e-08 3.27786656e-08] [ 7.68733298e-08 4.48077606e-08 3.27786656e-08] [-7.68733298e-08 -4.48077606e-08 3.27786656e-08] [ 7.68733298e-08 -4.48077606e-08 3.27786656e-08] [-7.68733298e-08 4.48077606e-08 3.27786656e-08] [ 7.68733298e-08 4.48077606e-08 3.27786656e-08] [-7.68733298e-08 -4.48077606e-08 3.27786656e-08]] stress = [ 1.54030080e-09 -9.35598574e-10 1.31253902e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.431945344556956 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0