element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF408_227_efgh_aeg Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'y7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.0107', '0.82889069', '0.78273951', '0.87602924', '0.45066568', '0.7056959', '0.81751496', '0.62920578', '0.84263958'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.95389069 0.95389069 0.95389069] [0.24897076 0. 0. ] [0.57566568 0.57566568 0.8306959 ] [0.125 0.46763958 0.78236042] [0. 0. 0. ] [0.90773951 0.90773951 0.90773951] [0.44251496 0.44251496 0.75420578]] spacegroup = 227 cell = [[20.0107, 0, 0], [0, 20.0107, 0], [0, 0, 20.0107]] ========================================= Step Time Energy fmax BFGS: 0 02:11:41 -7878.876130 0.961542 BFGS: 1 02:17:15 -7880.408565 0.397848 BFGS: 2 02:18:01 -7880.746746 0.273482 BFGS: 3 02:19:13 -7881.058141 0.260673 BFGS: 4 02:19:44 -7881.222911 0.250034 BFGS: 5 02:20:19 -7881.269472 0.244671 BFGS: 6 02:21:17 -7881.302215 0.240493 BFGS: 7 02:21:47 -7881.312628 0.237655 BFGS: 8 02:22:02 -7881.325685 0.234782 BFGS: 9 02:22:07 -7881.336845 0.232157 BFGS: 10 02:22:23 -7881.359902 0.229650 BFGS: 11 02:22:40 -7881.371710 0.226376 BFGS: 12 02:23:04 -7881.392305 0.220307 BFGS: 13 02:23:21 -7881.414531 0.214190 BFGS: 14 02:23:48 -7881.488190 0.208242 BFGS: 15 02:24:10 -7881.513722 0.202024 BFGS: 16 02:24:37 -7881.540782 0.195786 BFGS: 17 02:24:53 -7881.571283 0.189591 BFGS: 18 02:25:12 -7881.590760 0.183177 BFGS: 19 02:25:36 -7881.617442 0.176889 BFGS: 20 02:26:02 -7881.643367 0.170582 BFGS: 21 02:26:21 -7881.670087 0.164263 BFGS: 22 02:26:50 -7881.696128 0.157934 BFGS: 23 02:26:58 -7881.719529 0.151592 BFGS: 24 02:27:11 -7881.742400 0.145241 BFGS: 25 02:27:40 -7881.765579 0.138882 BFGS: 26 02:27:51 -7881.803132 0.132597 BFGS: 27 02:28:06 -7881.857373 0.126370 BFGS: 28 02:28:15 -7881.877435 0.119992 BFGS: 29 02:28:33 -7881.895944 0.113601 BFGS: 30 02:28:42 -7881.914581 0.107203 BFGS: 31 02:29:01 -7881.932596 0.101483 BFGS: 32 02:29:19 -7881.949726 0.096954 BFGS: 33 02:29:34 -7881.965618 0.092256 BFGS: 34 02:29:53 -7881.981593 0.087396 BFGS: 35 02:30:09 -7881.997026 0.082378 BFGS: 36 02:30:36 -7882.042870 0.077199 BFGS: 37 02:30:55 -7882.056943 0.071915 BFGS: 38 02:31:15 -7882.066631 0.066475 BFGS: 39 02:31:34 -7882.079956 0.060800 BFGS: 40 02:32:02 -7882.087970 0.055007 BFGS: 41 02:32:24 -7882.095485 0.048983 BFGS: 42 02:32:41 -7882.102780 0.042771 BFGS: 43 02:32:47 -7882.144803 0.036330 BFGS: 44 02:32:53 -7882.150189 0.029769 BFGS: 45 02:33:05 -7882.154728 0.022816 BFGS: 46 02:33:17 -7882.158341 0.018069 BFGS: 47 02:33:28 -7882.159728 0.015321 BFGS: 48 02:33:40 -7882.162447 0.011973 BFGS: 49 02:33:54 -7882.161670 0.009312 BFGS: 50 02:34:05 -7882.161865 0.004234 BFGS: 51 02:34:17 -7882.161320 0.001547 BFGS: 52 02:34:33 -7882.161401 0.000263 BFGS: 53 02:34:42 -7882.161379 0.000052 BFGS: 54 02:34:56 -7882.161472 0.000018 BFGS: 55 02:35:06 -7882.161475 0.000009 BFGS: 56 02:35:20 -7882.161438 0.000006 BFGS: 57 02:35:39 -7882.161542 0.000001 BFGS: 58 02:35:57 -7882.163071 0.000049 BFGS: 59 02:36:02 -7882.161512 0.000018 BFGS: 60 02:36:05 -7882.161554 0.000001 BFGS: 61 02:36:15 -7882.161550 0.000000 BFGS: 62 02:36:28 -7882.161546 0.000000 BFGS: 63 02:36:40 -7882.161547 0.000000 BFGS: 64 02:36:45 -7882.163034 0.000049 BFGS: 65 02:37:01 -7882.161582 0.000001 BFGS: 66 02:37:13 -7882.161524 0.000000 BFGS: 67 02:37:20 -7882.161542 0.000001 BFGS: 68 02:37:27 -7882.161581 0.000000 BFGS: 69 02:37:42 -7882.161564 0.000000 BFGS: 70 02:37:49 -7882.161555 0.000001 BFGS: 71 02:38:04 -7882.161564 0.000000 BFGS: 72 02:38:27 -7882.161564 0.000000 BFGS: 73 02:38:34 -7882.161555 0.000001 BFGS: 74 02:38:45 -7882.161564 0.000000 BFGS: 75 02:38:50 -7882.161565 0.000000 BFGS: 76 02:39:05 -7882.161565 0.000000 BFGS: 77 02:39:12 -7882.161556 0.000001 BFGS: 78 02:39:20 -7882.161565 0.000000 BFGS: 79 02:39:27 -7882.161565 0.000000 BFGS: 80 02:39:34 -7882.161565 0.000000 BFGS: 81 02:39:44 -7882.163044 0.000049 BFGS: 82 02:39:55 -7882.161575 0.000001 BFGS: 83 02:40:09 -7882.161554 0.000001 BFGS: 84 02:40:19 -7882.161550 0.000001 BFGS: 85 02:40:28 -7882.161569 0.000001 BFGS: 86 02:40:44 -7882.161531 0.000000 BFGS: 87 02:41:00 -7882.161531 0.000001 BFGS: 88 02:41:20 -7882.161573 0.000001 BFGS: 89 02:41:43 -7882.161563 0.000001 BFGS: 90 02:41:53 -7882.163043 0.000048 BFGS: 91 02:42:03 -7882.161486 0.000002 BFGS: 92 02:42:11 -7882.161549 0.000001 BFGS: 93 02:42:20 -7882.161557 0.000001 BFGS: 94 02:42:26 -7882.161545 0.000001 BFGS: 95 02:42:38 -7882.161558 0.000001 BFGS: 96 02:42:46 -7882.161539 0.000001 BFGS: 97 02:42:58 -7882.161563 0.000001 BFGS: 98 02:43:05 -7882.161540 0.000001 BFGS: 99 02:43:11 -7882.161564 0.000001 BFGS: 100 02:43:18 -7882.161567 0.000001 BFGS: 101 02:43:25 -7882.161564 0.000001 BFGS: 102 02:43:29 -7882.161565 0.000001 BFGS: 103 02:43:39 -7882.163058 0.000048 BFGS: 104 02:43:52 -7882.161465 0.000007 BFGS: 105 02:44:08 -7882.161493 0.000005 BFGS: 106 02:44:21 -7882.161485 0.000002 BFGS: 107 02:44:27 -7882.161499 0.000002 BFGS: 108 02:44:31 -7882.161505 0.000001 BFGS: 109 02:44:38 -7882.161508 0.000001 BFGS: 110 02:44:46 -7882.161418 0.000001 BFGS: 111 02:44:58 -7882.161504 0.000001 BFGS: 112 02:45:05 -7882.161549 0.000001 BFGS: 113 02:45:17 -7882.161566 0.000001 BFGS: 114 02:45:25 -7882.161605 0.000001 BFGS: 115 02:45:29 -7882.163112 0.000049 BFGS: 116 02:45:42 -7882.161596 0.000001 BFGS: 117 02:45:49 -7882.161579 0.000000 BFGS: 118 02:45:53 -7882.161584 0.000000 BFGS: 119 02:46:00 -7882.161578 0.000000 BFGS: 120 02:46:05 -7882.161566 0.000000 BFGS: 121 02:46:12 -7882.161579 0.000000 BFGS: 122 02:46:35 -7882.161579 0.000000 BFGS: 123 02:46:48 -7882.161578 0.000000 BFGS: 124 02:46:53 -7882.161584 0.000000 BFGS: 125 02:46:58 -7882.161578 0.000000 BFGS: 126 02:47:01 -7882.161584 0.000000 BFGS: 127 02:47:03 -7882.161578 0.000000 BFGS: 128 02:47:13 -7882.163073 0.000049 BFGS: 129 02:47:21 -7882.161557 0.000002 BFGS: 130 02:47:32 -7882.161549 0.000001 BFGS: 131 02:47:35 -7882.161577 0.000001 BFGS: 132 02:47:41 -7882.161597 0.000001 BFGS: 133 02:47:52 -7882.161579 0.000000 BFGS: 134 02:48:07 -7882.161596 0.000000 BFGS: 135 02:48:16 -7882.161579 0.000000 BFGS: 136 02:48:24 -7882.161597 0.000000 BFGS: 137 02:48:26 -7882.161579 0.000000 BFGS: 138 02:48:41 -7882.161597 0.000000 BFGS: 139 02:48:48 -7882.161580 0.000000 BFGS: 140 02:49:04 -7882.161597 0.000000 BFGS: 141 02:49:09 -7882.163069 0.000048 BFGS: 142 02:49:14 -7882.161554 0.000001 BFGS: 143 02:49:22 -7882.161539 0.000001 BFGS: 144 02:49:28 -7882.161556 0.000001 BFGS: 145 02:49:33 -7882.161538 0.000001 BFGS: 146 02:49:48 -7882.161515 0.000001 BFGS: 147 02:49:52 -7882.163028 0.000048 BFGS: 148 02:50:03 -7882.161518 0.000005 BFGS: 149 02:50:10 -7882.161548 0.000001 BFGS: 150 02:50:18 -7882.163011 0.000048 BFGS: 151 02:50:26 -7882.161539 0.000001 BFGS: 152 02:50:30 -7882.161555 0.000001 BFGS: 153 02:50:39 -7882.161536 0.000001 BFGS: 154 02:50:46 -7882.161553 0.000001 BFGS: 155 02:50:52 -7882.161552 0.000001 BFGS: 156 02:51:01 -7882.161534 0.000001 BFGS: 157 02:51:07 -7882.161552 0.000001 BFGS: 158 02:51:12 -7882.161538 0.000001 BFGS: 159 02:51:19 -7882.161553 0.000001 BFGS: 160 02:51:27 -7882.161552 0.000001 BFGS: 161 02:51:35 -7882.161534 0.000001 BFGS: 162 02:51:43 -7882.163041 0.000048 BFGS: 163 02:51:55 -7882.161518 0.000001 BFGS: 164 02:52:03 -7882.161557 0.000001 BFGS: 165 02:52:09 -7882.161538 0.000001 BFGS: 166 02:52:14 -7882.161517 0.000001 BFGS: 167 02:52:23 -7882.161554 0.000001 BFGS: 168 02:52:33 -7882.161553 0.000001 BFGS: 169 02:52:43 -7882.161535 0.000001 BFGS: 170 02:52:45 -7882.161553 0.000001 BFGS: 171 02:52:52 -7882.161552 0.000001 BFGS: 172 02:52:55 -7882.161535 0.000001 BFGS: 173 02:52:59 -7882.161552 0.000001 BFGS: 174 02:53:03 -7882.161535 0.000001 BFGS: 175 02:53:08 -7882.161552 0.000001 BFGS: 176 02:53:27 -7882.161552 0.000001 BFGS: 177 02:53:30 -7882.161534 0.000001 BFGS: 178 02:53:34 -7882.161552 0.000001 BFGS: 179 02:53:38 -7882.161552 0.000001 BFGS: 180 02:53:41 -7882.161534 0.000001 BFGS: 181 02:53:45 -7882.161555 0.000001 BFGS: 182 02:53:53 -7882.161534 0.000001 BFGS: 183 02:53:56 -7882.161552 0.000001 BFGS: 184 02:54:04 -7882.161552 0.000001 BFGS: 185 02:54:10 -7882.163022 0.000048 BFGS: 186 02:54:13 -7882.161556 0.000001 BFGS: 187 02:54:14 -7882.161552 0.000001 BFGS: 188 02:54:21 -7882.161552 0.000001 BFGS: 189 02:54:26 -7882.161534 0.000001 BFGS: 190 02:54:30 -7882.161552 0.000001 BFGS: 191 02:54:39 -7882.161552 0.000001 BFGS: 192 02:54:43 -7882.161534 0.000001 BFGS: 193 02:54:49 -7882.161552 0.000001 BFGS: 194 02:54:57 -7882.161552 0.000001 BFGS: 195 02:55:04 -7882.161534 0.000001 BFGS: 196 02:55:12 -7882.163040 0.000048 BFGS: 197 02:55:15 -7882.161555 0.000001 BFGS: 198 02:55:17 -7882.161552 0.000001 BFGS: 199 02:55:19 -7882.161534 0.000001 BFGS: 200 02:55:23 -7882.161552 0.000001 BFGS: 201 02:55:29 -7882.161552 0.000001 BFGS: 202 02:55:33 -7882.161534 0.000001 BFGS: 203 02:55:39 -7882.163040 0.000048 BFGS: 204 02:55:48 -7882.161555 0.000001 BFGS: 205 02:55:52 -7882.161551 0.000001 BFGS: 206 02:55:57 -7882.161534 0.000001 BFGS: 207 02:56:08 -7882.161551 0.000001 BFGS: 208 02:56:09 -7882.161551 0.000001 BFGS: 209 02:56:14 -7882.161534 0.000001 BFGS: 210 02:56:18 -7882.161551 0.000001 BFGS: 211 02:56:26 -7882.161551 0.000001 BFGS: 212 02:56:31 -7882.161534 0.000001 BFGS: 213 02:56:33 -7882.163040 0.000048 BFGS: 214 02:56:44 -7882.161555 0.000001 BFGS: 215 02:56:50 -7882.161551 0.000001 BFGS: 216 02:56:53 -7882.161534 0.000001 BFGS: 217 02:56:58 -7882.161551 0.000001 BFGS: 218 02:57:04 -7882.161551 0.000001 BFGS: 219 02:57:08 -7882.161534 0.000001 BFGS: 220 02:57:14 -7882.161551 0.000001 BFGS: 221 02:57:21 -7882.161534 0.000001 BFGS: 222 02:57:25 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0.000001 BFGS: 247 02:59:30 -7882.161551 0.000001 BFGS: 248 02:59:34 -7882.161534 0.000001 BFGS: 249 02:59:47 -7882.161551 0.000001 BFGS: 250 02:59:50 -7882.161534 0.000001 BFGS: 251 02:59:52 -7882.161551 0.000001 BFGS: 252 02:59:59 -7882.161551 0.000001 BFGS: 253 03:00:05 -7882.161534 0.000001 BFGS: 254 03:00:11 -7882.161551 0.000001 BFGS: 255 03:00:33 -7882.161534 0.000001 BFGS: 256 03:00:37 -7882.161551 0.000001 BFGS: 257 03:00:49 -7882.161551 0.000001 BFGS: 258 03:00:58 -7882.161534 0.000001 BFGS: 259 03:01:00 -7882.161551 0.000001 BFGS: 260 03:01:03 -7882.161551 0.000001 BFGS: 261 03:01:07 -7882.161534 0.000001 BFGS: 262 03:01:11 -7882.161551 0.000001 BFGS: 263 03:01:15 -7882.161534 0.000001 BFGS: 264 03:01:18 -7882.161551 0.000001 BFGS: 265 03:01:21 -7882.161551 0.000001 BFGS: 266 03:01:27 -7882.161534 0.000001 BFGS: 267 03:01:34 -7882.161551 0.000001 BFGS: 268 03:01:39 -7882.161551 0.000001 BFGS: 269 03:01:43 -7882.161534 0.000001 BFGS: 270 03:01:48 -7882.161551 0.000001 BFGS: 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0.000003 BFGS: 9860 09:49:07 -7882.161440 0.000003 BFGS: 9861 09:49:08 -7882.161468 0.000003 BFGS: 9862 09:49:11 -7882.161439 0.000003 BFGS: 9863 09:49:13 -7882.161439 0.000003 BFGS: 9864 09:49:14 -7882.161440 0.000003 BFGS: 9865 09:49:14 -7882.161440 0.000003 BFGS: 9866 09:49:15 -7882.161440 0.000003 BFGS: 9867 09:49:16 -7882.161468 0.000003 BFGS: 9868 09:49:17 -7882.161440 0.000003 BFGS: 9869 09:49:18 -7882.162926 0.000046 BFGS: 9870 09:49:19 -7882.161467 0.000003 BFGS: 9871 09:49:25 -7882.161438 0.000003 BFGS: 9872 09:49:47 -7882.162925 0.000046 BFGS: 9873 09:49:50 -7882.161466 0.000003 BFGS: 9874 09:49:51 -7882.161438 0.000003 BFGS: 9875 09:49:52 -7882.162924 0.000046 BFGS: 9876 09:49:53 -7882.161466 0.000003 BFGS: 9877 09:49:55 -7882.161421 0.000003 BFGS: 9878 09:49:56 -7882.161438 0.000003 BFGS: 9879 09:49:58 -7882.162924 0.000046 BFGS: 9880 09:50:01 -7882.161466 0.000003 BFGS: 9881 09:50:03 -7882.161438 0.000003 BFGS: 9882 09:50:05 -7882.161438 0.000003 BFGS: 9883 09:50:07 -7882.161438 0.000003 BFGS: 9884 09:50:09 -7882.161438 0.000003 BFGS: 9885 09:50:11 -7882.161438 0.000003 BFGS: 9886 09:50:12 -7882.161467 0.000003 BFGS: 9887 09:50:14 -7882.161438 0.000003 BFGS: 9888 09:50:16 -7882.161438 0.000003 BFGS: 9889 09:50:18 -7882.161439 0.000003 BFGS: 9890 09:50:21 -7882.161439 0.000003 BFGS: 9891 09:50:25 -7882.161439 0.000003 BFGS: 9892 09:50:27 -7882.161467 0.000003 BFGS: 9893 09:50:29 -7882.161439 0.000003 BFGS: 9894 09:50:31 -7882.161439 0.000003 BFGS: 9895 09:50:38 -7882.161439 0.000003 BFGS: 9896 09:50:39 -7882.161439 0.000003 BFGS: 9897 09:50:41 -7882.162926 0.000046 BFGS: 9898 09:50:43 -7882.161467 0.000003 BFGS: 9899 09:50:45 -7882.161438 0.000003 BFGS: 9900 09:50:46 -7882.161438 0.000003 BFGS: 9901 09:50:49 -7882.161438 0.000003 BFGS: 9902 09:50:58 -7882.161439 0.000003 BFGS: 9903 09:51:01 -7882.161467 0.000003 BFGS: 9904 09:51:03 -7882.161439 0.000003 BFGS: 9905 09:51:07 -7882.161439 0.000003 BFGS: 9906 09:51:09 -7882.161439 0.000003 BFGS: 9907 09:51:12 -7882.161439 0.000003 BFGS: 9908 09:51:14 -7882.161439 0.000003 BFGS: 9909 09:51:15 -7882.161467 0.000003 BFGS: 9910 09:51:17 -7882.161439 0.000003 BFGS: 9911 09:51:19 -7882.161439 0.000003 BFGS: 9912 09:51:20 -7882.161439 0.000003 BFGS: 9913 09:51:21 -7882.162925 0.000046 BFGS: 9914 09:51:22 -7882.161466 0.000003 BFGS: 9915 09:51:23 -7882.161438 0.000003 BFGS: 9916 09:51:27 -7882.161438 0.000003 BFGS: 9917 09:51:29 -7882.161438 0.000003 BFGS: 9918 09:51:32 -7882.161439 0.000003 BFGS: 9919 09:51:32 -7882.161467 0.000003 BFGS: 9920 09:51:33 -7882.162925 0.000046 BFGS: 9921 09:51:34 -7882.161466 0.000003 BFGS: 9922 09:51:35 -7882.161420 0.000003 BFGS: 9923 09:51:36 -7882.161438 0.000003 BFGS: 9924 09:51:37 -7882.161438 0.000003 BFGS: 9925 09:51:38 -7882.161438 0.000003 BFGS: 9926 09:51:40 -7882.162924 0.000046 BFGS: 9927 09:51:42 -7882.161466 0.000003 BFGS: 9928 09:51:43 -7882.161438 0.000003 BFGS: 9929 09:51:45 -7882.161438 0.000003 BFGS: 9930 09:51:53 -7882.161438 0.000003 BFGS: 9931 09:51:55 -7882.161438 0.000003 BFGS: 9932 09:51:56 -7882.161466 0.000003 BFGS: 9933 09:51:57 -7882.161438 0.000003 BFGS: 9934 09:51:58 -7882.161438 0.000003 BFGS: 9935 09:51:58 -7882.161439 0.000003 BFGS: 9936 09:52:00 -7882.161439 0.000003 BFGS: 9937 09:52:01 -7882.161439 0.000003 BFGS: 9938 09:52:03 -7882.161467 0.000003 BFGS: 9939 09:52:04 -7882.161439 0.000003 BFGS: 9940 09:52:07 -7882.161439 0.000003 BFGS: 9941 09:52:11 -7882.161439 0.000003 BFGS: 9942 09:52:14 -7882.161439 0.000003 BFGS: 9943 09:52:16 -7882.161439 0.000003 BFGS: 9944 09:52:18 -7882.161467 0.000003 BFGS: 9945 09:52:19 -7882.162925 0.000046 BFGS: 9946 09:52:20 -7882.161466 0.000003 BFGS: 9947 09:52:28 -7882.162906 0.000046 BFGS: 9948 09:52:35 -7882.161465 0.000003 BFGS: 9949 09:52:37 -7882.161437 0.000003 BFGS: 9950 09:52:38 -7882.161437 0.000003 BFGS: 9951 09:52:40 -7882.161437 0.000003 BFGS: 9952 09:52:41 -7882.161438 0.000003 BFGS: 9953 09:52:42 -7882.161438 0.000003 BFGS: 9954 09:52:43 -7882.161438 0.000003 BFGS: 9955 09:52:45 -7882.161466 0.000003 BFGS: 9956 09:52:46 -7882.161438 0.000003 BFGS: 9957 09:52:48 -7882.161438 0.000003 BFGS: 9958 09:52:50 -7882.161438 0.000003 BFGS: 9959 09:52:52 -7882.162925 0.000046 BFGS: 9960 09:53:06 -7882.161466 0.000003 BFGS: 9961 09:53:20 -7882.161420 0.000003 BFGS: 9962 09:53:31 -7882.161438 0.000003 BFGS: 9963 09:53:39 -7882.161438 0.000003 BFGS: 9964 09:53:40 -7882.162924 0.000046 BFGS: 9965 09:53:43 -7882.161466 0.000003 BFGS: 9966 09:53:45 -7882.161420 0.000003 BFGS: 9967 09:53:47 -7882.161437 0.000003 BFGS: 9968 09:53:49 -7882.161438 0.000003 BFGS: 9969 09:53:54 -7882.161438 0.000003 BFGS: 9970 09:53:56 -7882.161466 0.000003 BFGS: 9971 09:53:57 -7882.161437 0.000003 BFGS: 9972 09:53:58 -7882.161438 0.000003 BFGS: 9973 09:54:00 -7882.161438 0.000003 BFGS: 9974 09:54:01 -7882.161438 0.000003 BFGS: 9975 09:54:03 -7882.161438 0.000003 BFGS: 9976 09:54:05 -7882.161439 0.000003 BFGS: 9977 09:54:07 -7882.161467 0.000003 BFGS: 9978 09:54:13 -7882.161438 0.000003 BFGS: 9979 09:54:14 -7882.161438 0.000003 BFGS: 9980 09:54:14 -7882.161438 0.000003 BFGS: 9981 09:54:15 -7882.161438 0.000003 BFGS: 9982 09:54:16 -7882.161439 0.000003 BFGS: 9983 09:54:17 -7882.162925 0.000046 BFGS: 9984 09:54:18 -7882.161466 0.000003 BFGS: 9985 09:54:20 -7882.162906 0.000046 BFGS: 9986 09:54:25 -7882.161465 0.000003 BFGS: 9987 09:54:31 -7882.161437 0.000003 BFGS: 9988 09:54:45 -7882.161437 0.000003 BFGS: 9989 09:54:47 -7882.161437 0.000003 BFGS: 9990 09:54:49 -7882.161437 0.000003 BFGS: 9991 09:54:52 -7882.161438 0.000003 BFGS: 9992 09:54:53 -7882.162953 0.000046 BFGS: 9993 09:54:55 -7882.161420 0.000003 BFGS: 9994 09:54:56 -7882.161437 0.000003 BFGS: 9995 09:54:57 -7882.161437 0.000003 BFGS: 9996 09:54:58 -7882.161437 0.000003 BFGS: 9997 09:54:59 -7882.161466 0.000003 BFGS: 9998 09:55:00 -7882.161437 0.000003 BFGS: 9999 09:55:03 -7882.161437 0.000003 BFGS: 10000 09:55:08 -7882.161437 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.076591591808967e-06 eV/Angstrom Maximum stress component: 8.572170845019178e-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', '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', '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', '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', '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', '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 = [[0.95390189 0.95390189 0.95390189] [0.04609811 0.54609811 0.45390189] [0.54609811 0.45390189 0.04609811] ... [0.30747055 0.30747055 0.49576213] [0.30747055 0.99576213 0.80747055] [0.99576213 0.30747055 0.80747055]] cellpar = Cell([[19.916565877901245, -1.8170814817263987e-31, 1.2496670259536146e-31], [2.557153006289171e-31, 19.916565877901245, -1.0306135234696498e-19], [-1.2496711441262475e-31, -1.030613523475493e-19, 19.916565877901245]]) forces = [[-1.04408521e-06 -1.04408521e-06 -1.04408521e-06] [ 1.04408521e-06 1.04408521e-06 -1.04408521e-06] [ 1.04408521e-06 -1.04408521e-06 1.04408521e-06] ... [-4.48422161e-07 -4.48422161e-07 3.07659159e-06] [-4.48422161e-07 3.07659159e-06 -4.48422161e-07] [ 3.07659159e-06 -4.48422161e-07 -4.48422161e-07]] stress = [-8.57217085e-08 -8.57217085e-08 -8.57217085e-08 4.38180392e-29 -1.32580686e-33 4.05956231e-54] energy per atom = -19.319023130743552 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0