element(s): ['Al', 'Ca', 'O'] AFLOW prototype label: A6B5C14_oC100_36_2a2b_a2b_4a5b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', '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', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3819', '0.97363358', '0.91312523', '0.29890126', '0.44063305', '0.99901188', '0.46256069', '0.52500494', '0.24155641', '0.62660688', '0.56733523', '0.14578739', '0.38760331', '0.006839678', '0.63125778', '0.30004762', '0.60948704', '0.85678445', '0.64592765', '0.5086106', '0.24447962', '0.40181924', '0.47598591', '0.65856877', '0.60592673', '0.24963754', '0.85820481', '0.81764976', '0.1988807', '0.78540962', '0.77689081', '0.57604278', '0.7737112', '0.52535548', '0.58470924', '0.37283408', '0.43579295', '0.38469031', '0.84038972', '0.64887544', '0.33982743', '0.12572893', '0.36917156', '0.37284874'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.29890126 0.44063305] [0. 0.99901188 0.46256069] [0.35678445 0.14592765 0.5086106 ] [0.74447962 0.90181924 0.47598591] [0. 0.52500494 0.24155641] [0.15856877 0.10592673 0.24963754] [0.35820481 0.31764976 0.1988807 ] [0. 0.62660688 0.56733523] [0. 0.14578739 0.38760331] [0. 0.00683968 0.63125778] [0. 0.30004762 0.60948704] [0.28540962 0.27689081 0.57604278] [0.2737112 0.02535548 0.58470924] [0.87283408 0.93579295 0.38469031] [0.34038972 0.14887544 0.33982743] [0.62572893 0.86917156 0.37284874]] spacegroup = 36 cell = [[11.3819, 0, 0], [0, 11.0818, 0], [0, 0, 10.3931]] ========================================= Step Time Energy fmax BFGS: 0 18:42:51 -1091.873634 4.0732 BFGS: 1 18:42:51 -1097.061889 2.3732 BFGS: 2 18:42:51 -1099.954567 0.7324 BFGS: 3 18:42:52 -1100.434992 0.3822 BFGS: 4 18:42:52 -1100.481183 0.3749 BFGS: 5 18:42:53 -1100.585254 0.3587 BFGS: 6 18:42:54 -1100.613977 0.3586 BFGS: 7 18:42:54 -1100.646910 0.3607 BFGS: 8 18:42:55 -1100.665704 0.3603 BFGS: 9 18:42:56 -1100.695163 0.3555 BFGS: 10 18:42:58 -1100.728354 0.3457 BFGS: 11 18:43:01 -1100.758141 0.3341 BFGS: 12 18:43:04 -1100.785901 0.3220 BFGS: 13 18:43:07 -1100.811242 0.3100 BFGS: 14 18:43:11 -1100.833013 0.2987 BFGS: 15 18:43:14 -1100.853221 0.2882 BFGS: 16 18:43:16 -1100.872276 0.2784 BFGS: 17 18:43:19 -1100.889124 0.2692 BFGS: 18 18:43:21 -1100.907346 0.2605 BFGS: 19 18:43:24 -1100.925419 0.2521 BFGS: 20 18:43:26 -1100.945054 0.2439 BFGS: 21 18:43:29 -1100.962170 0.2358 BFGS: 22 18:43:31 -1100.977644 0.2274 BFGS: 23 18:43:32 -1100.993039 0.2189 BFGS: 24 18:43:33 -1101.005838 0.2100 BFGS: 25 18:43:37 -1101.017791 0.2008 BFGS: 26 18:43:38 -1101.030085 0.1911 BFGS: 27 18:43:41 -1101.041939 0.1808 BFGS: 28 18:43:42 -1101.053670 0.1699 BFGS: 29 18:43:44 -1101.065620 0.1584 BFGS: 30 18:43:49 -1101.076595 0.1463 BFGS: 31 18:43:50 -1101.087250 0.1336 BFGS: 32 18:43:53 -1101.100472 0.1203 BFGS: 33 18:43:56 -1101.110905 0.1064 BFGS: 34 18:44:00 -1101.120136 0.0918 BFGS: 35 18:44:02 -1101.130809 0.0852 BFGS: 36 18:44:05 -1101.137272 0.0683 BFGS: 37 18:44:07 -1101.139744 0.0564 BFGS: 38 18:44:08 -1101.142600 0.0561 BFGS: 39 18:44:09 -1101.144326 0.0574 BFGS: 40 18:44:10 -1101.145771 0.0571 BFGS: 41 18:44:11 -1101.145337 0.0535 BFGS: 42 18:44:12 -1101.146066 0.0513 BFGS: 43 18:44:16 -1101.146857 0.0524 BFGS: 44 18:44:17 -1101.148093 0.0522 BFGS: 45 18:44:19 -1101.150089 0.0517 BFGS: 46 18:44:21 -1101.151498 0.0512 BFGS: 47 18:44:24 -1101.151125 0.0492 BFGS: 48 18:44:25 -1101.151938 0.0470 BFGS: 49 18:44:27 -1101.154749 0.0453 BFGS: 50 18:44:28 -1101.156342 0.0447 BFGS: 51 18:44:31 -1101.158843 0.0477 BFGS: 52 18:44:33 -1101.161108 0.0500 BFGS: 53 18:44:35 -1101.162822 0.0451 BFGS: 54 18:44:39 -1101.163571 0.0430 BFGS: 55 18:44:42 -1101.164166 0.0434 BFGS: 56 18:44:44 -1101.165902 0.0537 BFGS: 57 18:44:46 -1101.167606 0.0601 BFGS: 58 18:44:48 -1101.169339 0.0586 BFGS: 59 18:44:49 -1101.170559 0.0503 BFGS: 60 18:44:51 -1101.172028 0.0395 BFGS: 61 18:44:52 -1101.173512 0.0381 BFGS: 62 18:44:54 -1101.175268 0.0322 BFGS: 63 18:44:57 -1101.176579 0.0322 BFGS: 64 18:44:59 -1101.177485 0.0262 BFGS: 65 18:45:00 -1101.177870 0.0180 BFGS: 66 18:45:01 -1101.178153 0.0150 BFGS: 67 18:45:03 -1101.178436 0.0148 BFGS: 68 18:45:03 -1101.180007 0.0144 BFGS: 69 18:45:04 -1101.181494 0.0115 BFGS: 70 18:45:05 -1101.181599 0.0092 BFGS: 71 18:45:06 -1101.181684 0.0095 BFGS: 72 18:45:08 -1101.181746 0.0066 BFGS: 73 18:45:10 -1101.181768 0.0046 BFGS: 74 18:45:12 -1101.181788 0.0045 BFGS: 75 18:45:15 -1101.181818 0.0041 BFGS: 76 18:45:18 -1101.181840 0.0032 BFGS: 77 18:45:20 -1101.181864 0.0028 BFGS: 78 18:45:21 -1101.181871 0.0020 BFGS: 79 18:45:23 -1101.181867 0.0021 BFGS: 80 18:45:27 -1101.181890 0.0019 BFGS: 81 18:45:32 -1101.181898 0.0015 BFGS: 82 18:45:35 -1101.181897 0.0015 BFGS: 83 18:45:41 -1101.181912 0.0016 BFGS: 84 18:45:45 -1101.181918 0.0017 BFGS: 85 18:45:49 -1101.181935 0.0014 BFGS: 86 18:45:51 -1101.181934 0.0010 BFGS: 87 18:45:54 -1101.181939 0.0009 BFGS: 88 18:45:55 -1101.181933 0.0009 BFGS: 89 18:45:57 -1101.181925 0.0009 BFGS: 90 18:46:00 -1101.181944 0.0009 BFGS: 91 18:46:02 -1101.181940 0.0009 BFGS: 92 18:46:04 -1101.181933 0.0009 BFGS: 93 18:46:06 -1101.181937 0.0009 BFGS: 94 18:46:09 -1101.181928 0.0009 BFGS: 95 18:46:13 -1101.181937 0.0008 BFGS: 96 18:46:15 -1101.181939 0.0008 BFGS: 97 18:46:18 -1101.181927 0.0008 BFGS: 98 18:46:20 -1101.181958 0.0008 BFGS: 99 18:46:23 -1101.181930 0.0007 BFGS: 100 18:46:26 -1101.181944 0.0007 BFGS: 101 18:46:28 -1101.181951 0.0008 BFGS: 102 18:46:31 -1101.181965 0.0007 BFGS: 103 18:46:33 -1101.181956 0.0007 BFGS: 104 18:46:36 -1101.181960 0.0007 BFGS: 105 18:46:39 -1101.181958 0.0008 BFGS: 106 18:46:40 -1101.181946 0.0008 BFGS: 107 18:46:40 -1101.181942 0.0007 BFGS: 108 18:46:42 -1101.181950 0.0005 BFGS: 109 18:46:44 -1101.181943 0.0004 BFGS: 110 18:46:46 -1101.181944 0.0003 BFGS: 111 18:46:47 -1101.181948 0.0002 BFGS: 112 18:46:52 -1101.181955 0.0001 BFGS: 113 18:46:58 -1101.181946 0.0001 BFGS: 114 18:47:03 -1101.181954 0.0001 BFGS: 115 18:47:07 -1101.181957 0.0001 BFGS: 116 18:47:09 -1101.181945 0.0001 BFGS: 117 18:47:10 -1101.181946 0.0001 BFGS: 118 18:47:14 -1101.181946 0.0001 BFGS: 119 18:47:17 -1101.181945 0.0000 BFGS: 120 18:47:18 -1101.181935 0.0000 BFGS: 121 18:47:25 -1101.181957 0.0000 BFGS: 122 18:47:26 -1101.181957 0.0000 BFGS: 123 18:47:28 -1101.181934 0.0000 BFGS: 124 18:47:29 -1101.181943 0.0000 BFGS: 125 18:47:31 -1101.181943 0.0000 BFGS: 126 18:47:32 -1101.181942 0.0000 BFGS: 127 18:47:32 -1101.181954 0.0000 BFGS: 128 18:47:33 -1101.181942 0.0000 BFGS: 129 18:47:33 -1101.181954 0.0000 BFGS: 130 18:47:34 -1101.181959 0.0000 BFGS: 131 18:47:34 -1101.181945 0.0000 BFGS: 132 18:47:35 -1101.181955 0.0000 BFGS: 133 18:47:36 -1101.181949 0.0000 BFGS: 134 18:47:37 -1101.181945 0.0000 BFGS: 135 18:47:38 -1101.181945 0.0000 BFGS: 136 18:47:39 -1101.181944 0.0000 BFGS: 137 18:47:40 -1101.181943 0.0000 BFGS: 138 18:47:42 -1101.181947 0.0000 BFGS: 139 18:47:43 -1101.181944 0.0000 BFGS: 140 18:47:48 -1101.181941 0.0000 BFGS: 141 18:47:54 -1101.181940 0.0000 BFGS: 142 18:48:00 -1101.181946 0.0000 BFGS: 143 18:48:03 -1101.181943 0.0000 BFGS: 144 18:48:08 -1101.181944 0.0000 BFGS: 145 18:48:10 -1101.181942 0.0000 BFGS: 146 18:48:11 -1101.181946 0.0000 BFGS: 147 18:48:11 -1101.181942 0.0000 BFGS: 148 18:48:14 -1101.181949 0.0000 BFGS: 149 18:48:20 -1101.181941 0.0000 BFGS: 150 18:48:27 -1101.181938 0.0000 BFGS: 151 18:48:33 -1101.181946 0.0000 BFGS: 152 18:48:37 -1101.181944 0.0000 BFGS: 153 18:48:43 -1101.181944 0.0000 BFGS: 154 18:48:50 -1101.181940 0.0000 BFGS: 155 18:48:53 -1101.181944 0.0000 BFGS: 156 18:48:57 -1101.181947 0.0000 BFGS: 157 18:48:58 -1101.181941 0.0000 BFGS: 158 18:49:02 -1101.181947 0.0000 BFGS: 159 18:49:08 -1101.181943 0.0000 BFGS: 160 18:49:12 -1101.181938 0.0000 BFGS: 161 18:49:19 -1101.181945 0.0000 BFGS: 162 18:49:26 -1101.181944 0.0000 BFGS: 163 18:49:28 -1101.181942 0.0000 BFGS: 164 18:49:30 -1101.181943 0.0000 BFGS: 165 18:49:32 -1101.181946 0.0000 BFGS: 166 18:49:34 -1101.181941 0.0000 BFGS: 167 18:49:37 -1101.181943 0.0000 BFGS: 168 18:49:38 -1101.181944 0.0000 BFGS: 169 18:49:39 -1101.181945 0.0000 BFGS: 170 18:49:40 -1101.181941 0.0000 BFGS: 171 18:49:41 -1101.181943 0.0000 BFGS: 172 18:49:43 -1101.181942 0.0000 BFGS: 173 18:49:45 -1101.181947 0.0000 BFGS: 174 18:49:50 -1101.181942 0.0000 BFGS: 175 18:49:53 -1101.181941 0.0000 BFGS: 176 18:49:54 -1101.181945 0.0000 BFGS: 177 18:49:57 -1101.181943 0.0000 BFGS: 178 18:50:02 -1101.181942 0.0000 BFGS: 179 18:50:06 -1101.181942 0.0000 BFGS: 180 18:50:12 -1101.181950 0.0000 BFGS: 181 18:50:13 -1101.181937 0.0000 BFGS: 182 18:50:16 -1101.181944 0.0000 BFGS: 183 18:50:19 -1101.181940 0.0000 BFGS: 184 18:50:22 -1101.181943 0.0000 BFGS: 185 18:50:29 -1101.181944 0.0000 BFGS: 186 18:50:40 -1101.181946 0.0000 BFGS: 187 18:50:45 -1101.181942 0.0000 BFGS: 188 18:50:47 -1101.181941 0.0000 BFGS: 189 18:50:48 -1101.181942 0.0000 BFGS: 190 18:50:49 -1101.181943 0.0000 BFGS: 191 18:50:51 -1101.181943 0.0000 BFGS: 192 18:50:52 -1101.181940 0.0000 BFGS: 193 18:50:56 -1101.181942 0.0000 BFGS: 194 18:51:01 -1101.181947 0.0000 BFGS: 195 18:51:03 -1101.181943 0.0000 BFGS: 196 18:51:05 -1101.181941 0.0000 BFGS: 197 18:51:06 -1101.181941 0.0000 BFGS: 198 18:51:07 -1101.181941 0.0000 BFGS: 199 18:51:11 -1101.181943 0.0000 BFGS: 200 18:51:14 -1101.181938 0.0000 BFGS: 201 18:51:17 -1101.181950 0.0000 BFGS: 202 18:51:23 -1101.181941 0.0000 BFGS: 203 18:51:27 -1101.181944 0.0000 BFGS: 204 18:51:31 -1101.181940 0.0000 BFGS: 205 18:51:32 -1101.181947 0.0000 BFGS: 206 18:51:34 -1101.181938 0.0000 BFGS: 207 18:51:36 -1101.181944 0.0000 BFGS: 208 18:51:38 -1101.181940 0.0000 BFGS: 209 18:51:40 -1101.181947 0.0000 BFGS: 210 18:51:42 -1101.181938 0.0000 BFGS: 211 18:51:45 -1101.181940 0.0000 BFGS: 212 18:51:47 -1101.181945 0.0000 BFGS: 213 18:51:50 -1101.181940 0.0000 BFGS: 214 18:51:51 -1101.181946 0.0000 BFGS: 215 18:51:52 -1101.181938 0.0000 BFGS: 216 18:51:54 -1101.181947 0.0000 BFGS: 217 18:51:56 -1101.181947 0.0000 BFGS: 218 18:51:56 -1101.181938 0.0000 BFGS: 219 18:51:57 -1101.181941 0.0000 BFGS: 220 18:51:58 -1101.181939 0.0000 BFGS: 221 18:51:59 -1101.181945 0.0000 BFGS: 222 18:52:02 -1101.181944 0.0000 BFGS: 223 18:52:05 -1101.181937 0.0000 BFGS: 224 18:52:07 -1101.181946 0.0000 BFGS: 225 18:52:09 -1101.181941 0.0000 BFGS: 226 18:52:10 -1101.181942 0.0000 BFGS: 227 18:52:12 -1101.181940 0.0000 BFGS: 228 18:52:13 -1101.181946 0.0000 BFGS: 229 18:52:15 -1101.181941 0.0000 BFGS: 230 18:52:18 -1101.181945 0.0000 BFGS: 231 18:52:20 -1101.181939 0.0000 BFGS: 232 18:52:23 -1101.181945 0.0000 BFGS: 233 18:52:24 -1101.181938 0.0000 BFGS: 234 18:52:25 -1101.181944 0.0000 BFGS: 235 18:52:29 -1101.181938 0.0000 BFGS: 236 18:52:31 -1101.181944 0.0000 BFGS: 237 18:52:33 -1101.181943 0.0000 BFGS: 238 18:52:34 -1101.181939 0.0000 BFGS: 239 18:52:36 -1101.181944 0.0000 BFGS: 240 18:52:37 -1101.181937 0.0000 BFGS: 241 18:52:41 -1101.181946 0.0000 BFGS: 242 18:52:42 -1101.181939 0.0000 BFGS: 243 18:52:42 -1101.181942 0.0000 BFGS: 244 18:52:44 -1101.181943 0.0000 BFGS: 245 18:52:47 -1101.181942 0.0000 BFGS: 246 18:52:49 -1101.181940 0.0000 BFGS: 247 18:52:50 -1101.181940 0.0000 BFGS: 248 18:52:52 -1101.181944 0.0000 BFGS: 249 18:52:52 -1101.181941 0.0000 BFGS: 250 18:52:55 -1101.181942 0.0000 BFGS: 251 18:52:57 -1101.181947 0.0000 BFGS: 252 18:52:59 -1101.181938 0.0000 BFGS: 253 18:53:00 -1101.181941 0.0000 BFGS: 254 18:53:00 -1101.181947 0.0000 BFGS: 255 18:53:01 -1101.181938 0.0000 BFGS: 256 18:53:02 -1101.181942 0.0000 BFGS: 257 18:53:03 -1101.181944 0.0000 BFGS: 258 18:53:03 -1101.181944 0.0000 BFGS: 259 18:53:04 -1101.181944 0.0000 BFGS: 260 18:53:05 -1101.181941 0.0000 BFGS: 261 18:53:05 -1101.181940 0.0000 BFGS: 262 18:53:06 -1101.181940 0.0000 BFGS: 263 18:53:06 -1101.181941 0.0000 BFGS: 264 18:53:09 -1101.181944 0.0000 BFGS: 265 18:53:10 -1101.181946 0.0000 BFGS: 266 18:53:11 -1101.181939 0.0000 BFGS: 267 18:53:13 -1101.181944 0.0000 BFGS: 268 18:53:15 -1101.181940 0.0000 BFGS: 269 18:53:15 -1101.181942 0.0000 BFGS: 270 18:53:16 -1101.181941 0.0000 BFGS: 271 18:53:17 -1101.181943 0.0000 BFGS: 272 18:53:19 -1101.181943 0.0000 BFGS: 273 18:53:21 -1101.181940 0.0000 BFGS: 274 18:53:22 -1101.181944 0.0000 BFGS: 275 18:53:23 -1101.181939 0.0000 BFGS: 276 18:53:24 -1101.181946 0.0000 BFGS: 277 18:53:26 -1101.181944 0.0000 BFGS: 278 18:53:27 -1101.181944 0.0000 BFGS: 279 18:53:30 -1101.181941 0.0000 BFGS: 280 18:53:33 -1101.181941 0.0000 BFGS: 281 18:53:34 -1101.181943 0.0000 BFGS: 282 18:53:37 -1101.181939 0.0000 BFGS: 283 18:53:39 -1101.181945 0.0000 BFGS: 284 18:53:41 -1101.181942 0.0000 BFGS: 285 18:53:42 -1101.181946 0.0000 BFGS: 286 18:53:44 -1101.181941 0.0000 BFGS: 287 18:53:46 -1101.181943 0.0000 BFGS: 288 18:53:50 -1101.181942 0.0000 BFGS: 289 18:53:54 -1101.181938 0.0000 BFGS: 290 18:53:55 -1101.181944 0.0000 BFGS: 291 18:53:57 -1101.181943 0.0000 BFGS: 292 18:53:58 -1101.181944 0.0000 BFGS: 293 18:54:00 -1101.181942 0.0000 BFGS: 294 18:54:02 -1101.181944 0.0000 BFGS: 295 18:54:06 -1101.181942 0.0000 BFGS: 296 18:54:11 -1101.181941 0.0000 BFGS: 297 18:54:13 -1101.181943 0.0000 BFGS: 298 18:54:15 -1101.181944 0.0000 BFGS: 299 18:54:16 -1101.181943 0.0000 BFGS: 300 18:54:18 -1101.181938 0.0000 BFGS: 301 18:54:20 -1101.181943 0.0000 BFGS: 302 18:54:21 -1101.181945 0.0000 BFGS: 303 18:54:22 -1101.181941 0.0000 BFGS: 304 18:54:24 -1101.181941 0.0000 BFGS: 305 18:54:24 -1101.181944 0.0000 BFGS: 306 18:54:25 -1101.181943 0.0000 BFGS: 307 18:54:26 -1101.181942 0.0000 BFGS: 308 18:54:29 -1101.181941 0.0000 BFGS: 309 18:54:31 -1101.181943 0.0000 BFGS: 310 18:54:33 -1101.181939 0.0000 BFGS: 311 18:54:34 -1101.181947 0.0000 BFGS: 312 18:54:34 -1101.181937 0.0000 BFGS: 313 18:54:35 -1101.181944 0.0000 BFGS: 314 18:54:35 -1101.181943 0.0000 BFGS: 315 18:54:35 -1101.181944 0.0000 BFGS: 316 18:54:36 -1101.181941 0.0000 BFGS: 317 18:54:36 -1101.181940 0.0000 BFGS: 318 18:54:37 -1101.181946 0.0000 BFGS: 319 18:54:39 -1101.181941 0.0000 BFGS: 320 18:54:41 -1101.181942 0.0000 BFGS: 321 18:54:42 -1101.181944 0.0000 BFGS: 322 18:54:44 -1101.181942 0.0000 BFGS: 323 18:54:45 -1101.181942 0.0000 BFGS: 324 18:54:46 -1101.181938 0.0000 BFGS: 325 18:54:47 -1101.181948 0.0000 BFGS: 326 18:54:48 -1101.181940 0.0000 BFGS: 327 18:54:48 -1101.181940 0.0000 BFGS: 328 18:54:49 -1101.181941 0.0000 BFGS: 329 18:54:49 -1101.181946 0.0000 BFGS: 330 18:54:50 -1101.181942 0.0000 BFGS: 331 18:54:51 -1101.181943 0.0000 BFGS: 332 18:54:52 -1101.181942 0.0000 BFGS: 333 18:54:53 -1101.181940 0.0000 BFGS: 334 18:54:54 -1101.181943 0.0000 BFGS: 335 18:54:56 -1101.181941 0.0000 BFGS: 336 18:54:58 -1101.181943 0.0000 BFGS: 337 18:54:59 -1101.181944 0.0000 BFGS: 338 18:55:00 -1101.181941 0.0000 BFGS: 339 18:55:01 -1101.181943 0.0000 BFGS: 340 18:55:02 -1101.181942 0.0000 BFGS: 341 18:55:02 -1101.181944 0.0000 BFGS: 342 18:55:03 -1101.181939 0.0000 BFGS: 343 18:55:04 -1101.181946 0.0000 BFGS: 344 18:55:06 -1101.181942 0.0000 BFGS: 345 18:55:06 -1101.181943 0.0000 BFGS: 346 18:55:08 -1101.181944 0.0000 BFGS: 347 18:55:09 -1101.181940 0.0000 BFGS: 348 18:55:10 -1101.181944 0.0000 BFGS: 349 18:55:12 -1101.181942 0.0000 BFGS: 350 18:55:12 -1101.181942 0.0000 BFGS: 351 18:55:13 -1101.181940 0.0000 BFGS: 352 18:55:13 -1101.181942 0.0000 BFGS: 353 18:55:14 -1101.181942 0.0000 BFGS: 354 18:55:16 -1101.181943 0.0000 BFGS: 355 18:55:17 -1101.181942 0.0000 BFGS: 356 18:55:19 -1101.181939 0.0000 BFGS: 357 18:55:19 -1101.181947 0.0000 BFGS: 358 18:55:20 -1101.181938 0.0000 BFGS: 359 18:55:22 -1101.181947 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21:18:59 -1101.181939 0.0000 BFGS: 9702 21:19:00 -1101.181943 0.0000 BFGS: 9703 21:19:00 -1101.181943 0.0000 BFGS: 9704 21:19:00 -1101.181942 0.0000 BFGS: 9705 21:19:00 -1101.181940 0.0000 BFGS: 9706 21:19:01 -1101.181943 0.0000 BFGS: 9707 21:19:01 -1101.181942 0.0000 BFGS: 9708 21:19:01 -1101.181943 0.0000 BFGS: 9709 21:19:02 -1101.181941 0.0000 BFGS: 9710 21:19:02 -1101.181944 0.0000 BFGS: 9711 21:19:02 -1101.181944 0.0000 BFGS: 9712 21:19:02 -1101.181941 0.0000 BFGS: 9713 21:19:03 -1101.181940 0.0000 BFGS: 9714 21:19:03 -1101.181945 0.0000 BFGS: 9715 21:19:03 -1101.181943 0.0000 BFGS: 9716 21:19:04 -1101.181942 0.0000 BFGS: 9717 21:19:04 -1101.181945 0.0000 BFGS: 9718 21:19:04 -1101.181940 0.0000 BFGS: 9719 21:19:04 -1101.181945 0.0000 BFGS: 9720 21:19:05 -1101.181938 0.0000 BFGS: 9721 21:19:05 -1101.181947 0.0000 BFGS: 9722 21:19:06 -1101.181939 0.0000 BFGS: 9723 21:19:06 -1101.181940 0.0000 BFGS: 9724 21:19:06 -1101.181944 0.0000 BFGS: 9725 21:19:07 -1101.181943 0.0000 BFGS: 9726 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21:20:05 -1101.181946 0.0000 BFGS: 9902 21:20:05 -1101.181942 0.0000 BFGS: 9903 21:20:05 -1101.181942 0.0000 BFGS: 9904 21:20:05 -1101.181939 0.0000 BFGS: 9905 21:20:06 -1101.181947 0.0000 BFGS: 9906 21:20:06 -1101.181940 0.0000 BFGS: 9907 21:20:06 -1101.181946 0.0000 BFGS: 9908 21:20:07 -1101.181939 0.0000 BFGS: 9909 21:20:07 -1101.181946 0.0000 BFGS: 9910 21:20:07 -1101.181936 0.0000 BFGS: 9911 21:20:07 -1101.181946 0.0000 BFGS: 9912 21:20:07 -1101.181941 0.0000 BFGS: 9913 21:20:07 -1101.181944 0.0000 BFGS: 9914 21:20:08 -1101.181938 0.0000 BFGS: 9915 21:20:09 -1101.181950 0.0000 BFGS: 9916 21:20:09 -1101.181936 0.0000 BFGS: 9917 21:20:09 -1101.181944 0.0000 BFGS: 9918 21:20:10 -1101.181943 0.0000 BFGS: 9919 21:20:11 -1101.181937 0.0000 BFGS: 9920 21:20:12 -1101.181941 0.0000 BFGS: 9921 21:20:12 -1101.181947 0.0000 BFGS: 9922 21:20:13 -1101.181938 0.0000 BFGS: 9923 21:20:14 -1101.181948 0.0000 BFGS: 9924 21:20:15 -1101.181937 0.0000 BFGS: 9925 21:20:15 -1101.181946 0.0000 BFGS: 9926 21:20:16 -1101.181940 0.0000 BFGS: 9927 21:20:16 -1101.181946 0.0000 BFGS: 9928 21:20:16 -1101.181939 0.0000 BFGS: 9929 21:20:17 -1101.181946 0.0000 BFGS: 9930 21:20:17 -1101.181940 0.0000 BFGS: 9931 21:20:18 -1101.181946 0.0000 BFGS: 9932 21:20:18 -1101.181939 0.0000 BFGS: 9933 21:20:18 -1101.181943 0.0000 BFGS: 9934 21:20:19 -1101.181938 0.0000 BFGS: 9935 21:20:19 -1101.181947 0.0000 BFGS: 9936 21:20:19 -1101.181938 0.0000 BFGS: 9937 21:20:19 -1101.181947 0.0000 BFGS: 9938 21:20:20 -1101.181939 0.0000 BFGS: 9939 21:20:20 -1101.181943 0.0000 BFGS: 9940 21:20:21 -1101.181942 0.0000 BFGS: 9941 21:20:21 -1101.181942 0.0000 BFGS: 9942 21:20:22 -1101.181941 0.0000 BFGS: 9943 21:20:23 -1101.181944 0.0000 BFGS: 9944 21:20:23 -1101.181940 0.0000 BFGS: 9945 21:20:24 -1101.181944 0.0000 BFGS: 9946 21:20:24 -1101.181941 0.0000 BFGS: 9947 21:20:25 -1101.181944 0.0000 BFGS: 9948 21:20:26 -1101.181940 0.0000 BFGS: 9949 21:20:26 -1101.181945 0.0000 BFGS: 9950 21:20:26 -1101.181940 0.0000 BFGS: 9951 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21:20:37 -1101.181944 0.0000 BFGS: 9977 21:20:37 -1101.181940 0.0000 BFGS: 9978 21:20:37 -1101.181944 0.0000 BFGS: 9979 21:20:37 -1101.181942 0.0000 BFGS: 9980 21:20:37 -1101.181944 0.0000 BFGS: 9981 21:20:38 -1101.181939 0.0000 BFGS: 9982 21:20:38 -1101.181942 0.0000 BFGS: 9983 21:20:38 -1101.181945 0.0000 BFGS: 9984 21:20:39 -1101.181939 0.0000 BFGS: 9985 21:20:39 -1101.181947 0.0000 BFGS: 9986 21:20:39 -1101.181938 0.0000 BFGS: 9987 21:20:39 -1101.181946 0.0000 BFGS: 9988 21:20:40 -1101.181939 0.0000 BFGS: 9989 21:20:40 -1101.181946 0.0000 BFGS: 9990 21:20:40 -1101.181939 0.0000 BFGS: 9991 21:20:40 -1101.181945 0.0000 BFGS: 9992 21:20:41 -1101.181938 0.0000 BFGS: 9993 21:20:41 -1101.181947 0.0000 BFGS: 9994 21:20:41 -1101.181937 0.0000 BFGS: 9995 21:20:41 -1101.181948 0.0000 BFGS: 9996 21:20:41 -1101.181938 0.0000 BFGS: 9997 21:20:42 -1101.181942 0.0000 BFGS: 9998 21:20:42 -1101.181944 0.0000 BFGS: 9999 21:20:42 -1101.181942 0.0000 BFGS: 10000 21:20:42 -1101.181947 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.6543165776025174e-07 eV/Angstrom Maximum stress component: 5.2731975116697e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', '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'] basis = [[2.52069071e-41 3.00080573e-01 4.32391303e-01] [2.80892740e-36 6.99919427e-01 9.32391303e-01] [5.00000000e-01 8.00080573e-01 4.32391303e-01] [5.00000000e-01 1.99919427e-01 9.32391303e-01] [0.00000000e+00 6.56834396e-03 4.58763539e-01] [6.51960628e-37 9.93431656e-01 9.58763539e-01] [5.00000000e-01 5.06568344e-01 4.58763539e-01] [5.00000000e-01 4.93431656e-01 9.58763539e-01] [3.56787396e-01 1.46497242e-01 5.13961142e-01] [6.43212604e-01 8.53502758e-01 1.39611417e-02] [3.56787396e-01 8.53502758e-01 1.39611417e-02] [6.43212604e-01 1.46497242e-01 5.13961142e-01] [8.56787396e-01 6.46497242e-01 5.13961142e-01] [1.43212604e-01 3.53502758e-01 1.39611417e-02] [8.56787396e-01 3.53502758e-01 1.39611417e-02] [1.43212604e-01 6.46497242e-01 5.13961142e-01] [7.44918833e-01 9.00695252e-01 4.77058699e-01] [2.55081167e-01 9.93047478e-02 9.77058699e-01] [7.44918833e-01 9.93047478e-02 9.77058699e-01] [2.55081167e-01 9.00695252e-01 4.77058699e-01] [2.44918833e-01 4.00695252e-01 4.77058699e-01] [7.55081167e-01 5.99304748e-01 9.77058699e-01] [2.44918833e-01 5.99304748e-01 9.77058699e-01] [7.55081167e-01 4.00695252e-01 4.77058699e-01] [0.00000000e+00 5.20064936e-01 2.42184759e-01] [6.39536919e-37 4.79935064e-01 7.42184759e-01] [5.00000000e-01 2.00649365e-02 2.42184759e-01] [5.00000000e-01 9.79935064e-01 7.42184759e-01] [1.60859085e-01 9.85679705e-02 2.42081169e-01] [8.39140915e-01 9.01432029e-01 7.42081169e-01] [1.60859085e-01 9.01432029e-01 7.42081169e-01] [8.39140915e-01 9.85679705e-02 2.42081169e-01] [6.60859085e-01 5.98567971e-01 2.42081169e-01] [3.39140915e-01 4.01432029e-01 7.42081169e-01] [6.60859085e-01 4.01432029e-01 7.42081169e-01] [3.39140915e-01 5.98567971e-01 2.42081169e-01] [3.58969404e-01 3.19937500e-01 2.04099929e-01] [6.41030596e-01 6.80062500e-01 7.04099929e-01] [3.58969404e-01 6.80062500e-01 7.04099929e-01] [6.41030596e-01 3.19937500e-01 2.04099929e-01] [8.58969404e-01 8.19937500e-01 2.04099929e-01] [1.41030596e-01 1.80062500e-01 7.04099929e-01] [8.58969404e-01 1.80062500e-01 7.04099929e-01] [1.41030596e-01 8.19937500e-01 2.04099929e-01] [2.78572809e-37 6.36620313e-01 5.66511693e-01] [2.73425543e-37 3.63379687e-01 6.65116932e-02] [5.00000000e-01 1.36620313e-01 5.66511693e-01] [5.00000000e-01 8.63379687e-01 6.65116932e-02] [0.00000000e+00 1.49887796e-01 3.89768800e-01] [3.38765675e-37 8.50112204e-01 8.89768800e-01] [5.00000000e-01 6.49887796e-01 3.89768800e-01] [5.00000000e-01 3.50112204e-01 8.89768800e-01] [0.00000000e+00 1.41439705e-02 6.22832647e-01] [1.87832634e-37 9.85856030e-01 1.22832647e-01] [5.00000000e-01 5.14143970e-01 6.22832647e-01] [5.00000000e-01 4.85856030e-01 1.22832647e-01] [1.32594126e-37 3.06983083e-01 5.95072658e-01] [0.00000000e+00 6.93016917e-01 9.50726584e-02] [5.00000000e-01 8.06983083e-01 5.95072658e-01] [5.00000000e-01 1.93016917e-01 9.50726584e-02] [2.84564713e-01 2.75562080e-01 5.67309044e-01] [7.15435287e-01 7.24437920e-01 6.73090437e-02] [2.84564713e-01 7.24437920e-01 6.73090437e-02] [7.15435287e-01 2.75562080e-01 5.67309044e-01] [7.84564713e-01 7.75562080e-01 5.67309044e-01] [2.15435287e-01 2.24437920e-01 6.73090437e-02] [7.84564713e-01 2.24437920e-01 6.73090437e-02] [2.15435287e-01 7.75562080e-01 5.67309044e-01] [2.78276049e-01 2.32201881e-02 5.79142763e-01] [7.21723951e-01 9.76779812e-01 7.91427632e-02] [2.78276049e-01 9.76779812e-01 7.91427632e-02] [7.21723951e-01 2.32201881e-02 5.79142763e-01] [7.78276049e-01 5.23220188e-01 5.79142763e-01] [2.21723951e-01 4.76779812e-01 7.91427632e-02] [7.78276049e-01 4.76779812e-01 7.91427632e-02] [2.21723951e-01 5.23220188e-01 5.79142763e-01] [8.73853702e-01 9.39070380e-01 3.96017693e-01] [1.26146298e-01 6.09296202e-02 8.96017693e-01] [8.73853702e-01 6.09296202e-02 8.96017693e-01] [1.26146298e-01 9.39070380e-01 3.96017693e-01] [3.73853702e-01 4.39070380e-01 3.96017693e-01] [6.26146298e-01 5.60929620e-01 8.96017693e-01] [3.73853702e-01 5.60929620e-01 8.96017693e-01] [6.26146298e-01 4.39070380e-01 3.96017693e-01] [3.43780000e-01 1.47171736e-01 3.50937318e-01] [6.56220000e-01 8.52828264e-01 8.50937318e-01] [3.43780000e-01 8.52828264e-01 8.50937318e-01] [6.56220000e-01 1.47171736e-01 3.50937318e-01] [8.43780000e-01 6.47171736e-01 3.50937318e-01] [1.56220000e-01 3.52828264e-01 8.50937318e-01] [8.43780000e-01 3.52828264e-01 8.50937318e-01] [1.56220000e-01 6.47171736e-01 3.50937318e-01] [6.27935970e-01 8.68834925e-01 3.77079550e-01] [3.72064030e-01 1.31165075e-01 8.77079550e-01] [6.27935970e-01 1.31165075e-01 8.77079550e-01] [3.72064030e-01 8.68834925e-01 3.77079550e-01] [1.27935970e-01 3.68834925e-01 3.77079550e-01] [8.72064030e-01 6.31165075e-01 8.77079550e-01] [1.27935970e-01 6.31165075e-01 8.77079550e-01] [8.72064030e-01 3.68834925e-01 3.77079550e-01]] cellpar = Cell([11.14148257384342, 11.035055165212592, 10.369849719329652]) forces = [[ 0.00000000e+00 -1.07349777e-07 -1.80320813e-08] [ 0.00000000e+00 1.07349777e-07 -1.80320813e-08] [ 0.00000000e+00 -1.07349777e-07 -1.80320813e-08] [ 0.00000000e+00 1.07349777e-07 -1.80320813e-08] [ 0.00000000e+00 1.29931463e-08 -7.95410120e-10] [ 0.00000000e+00 -1.29931463e-08 -7.95410120e-10] [ 0.00000000e+00 1.29931463e-08 -7.95410120e-10] [ 0.00000000e+00 -1.29931463e-08 -7.95410120e-10] [-1.65431658e-07 4.16235497e-08 3.22885970e-08] [ 1.65431658e-07 -4.16235497e-08 3.22885970e-08] [-1.65431658e-07 -4.16235497e-08 3.22885970e-08] [ 1.65431658e-07 4.16235497e-08 3.22885970e-08] [-1.65431658e-07 4.16235497e-08 3.22885970e-08] [ 1.65431658e-07 -4.16235497e-08 3.22885970e-08] [-1.65431658e-07 -4.16235497e-08 3.22885970e-08] [ 1.65431658e-07 4.16235497e-08 3.22885970e-08] [ 3.70711345e-08 -3.62111974e-08 9.01801775e-08] [-3.70711345e-08 3.62111974e-08 9.01801775e-08] [ 3.70711345e-08 3.62111974e-08 9.01801775e-08] [-3.70711345e-08 -3.62111974e-08 9.01801775e-08] [ 3.70711345e-08 -3.62111974e-08 9.01801775e-08] [-3.70711345e-08 3.62111974e-08 9.01801775e-08] [ 3.70711345e-08 3.62111974e-08 9.01801775e-08] [-3.70711345e-08 -3.62111974e-08 9.01801775e-08] [ 0.00000000e+00 9.83992994e-08 -1.43443414e-08] [ 0.00000000e+00 -9.83992994e-08 -1.43443414e-08] [ 0.00000000e+00 9.83992994e-08 -1.43443414e-08] [ 0.00000000e+00 -9.83992994e-08 -1.43443414e-08] [ 4.92737595e-08 -7.38907609e-08 -1.33834784e-07] [-4.92737595e-08 7.38907609e-08 -1.33834784e-07] [ 4.92737595e-08 7.38907609e-08 -1.33834784e-07] [-4.92737595e-08 -7.38907609e-08 -1.33834784e-07] [ 4.92737595e-08 -7.38907609e-08 -1.33834784e-07] [-4.92737595e-08 7.38907609e-08 -1.33834784e-07] [ 4.92737595e-08 7.38907609e-08 -1.33834784e-07] [-4.92737595e-08 -7.38907609e-08 -1.33834784e-07] [ 4.79353278e-09 3.63563075e-08 7.69422430e-09] [-4.79353278e-09 -3.63563075e-08 7.69422430e-09] [ 4.79353278e-09 -3.63563075e-08 7.69422430e-09] [-4.79353278e-09 3.63563075e-08 7.69422430e-09] [ 4.79353278e-09 3.63563075e-08 7.69422430e-09] [-4.79353278e-09 -3.63563075e-08 7.69422430e-09] [ 4.79353278e-09 -3.63563075e-08 7.69422430e-09] [-4.79353278e-09 3.63563075e-08 7.69422430e-09] [ 0.00000000e+00 -9.72704497e-10 -1.48842017e-07] [ 0.00000000e+00 9.72704497e-10 -1.48842017e-07] [ 0.00000000e+00 -9.72704497e-10 -1.48842017e-07] [ 0.00000000e+00 9.72704497e-10 -1.48842017e-07] [ 0.00000000e+00 -5.96710152e-09 1.12749043e-08] [ 0.00000000e+00 5.96710152e-09 1.12749043e-08] [ 0.00000000e+00 -5.96710152e-09 1.12749043e-08] [ 0.00000000e+00 5.96710152e-09 1.12749043e-08] [ 0.00000000e+00 -1.69672531e-08 7.05626156e-09] [ 0.00000000e+00 1.69672531e-08 7.05626156e-09] [ 0.00000000e+00 -1.69672531e-08 7.05626156e-09] [ 0.00000000e+00 1.69672531e-08 7.05626156e-09] [ 0.00000000e+00 -1.39764616e-08 -1.90546164e-08] [ 0.00000000e+00 1.39764616e-08 -1.90546164e-08] [ 0.00000000e+00 -1.39764616e-08 -1.90546164e-08] [ 0.00000000e+00 1.39764616e-08 -1.90546164e-08] [-8.84603487e-08 1.58266789e-08 -8.92665271e-09] [ 8.84603487e-08 -1.58266789e-08 -8.92665271e-09] [-8.84603487e-08 -1.58266789e-08 -8.92665271e-09] [ 8.84603487e-08 1.58266789e-08 -8.92665271e-09] [-8.84603487e-08 1.58266789e-08 -8.92665271e-09] [ 8.84603487e-08 -1.58266789e-08 -8.92665271e-09] [-8.84603487e-08 -1.58266789e-08 -8.92665271e-09] [ 8.84603487e-08 1.58266789e-08 -8.92665271e-09] [ 9.62426055e-09 2.06249013e-08 -1.85614350e-08] [-9.62426055e-09 -2.06249013e-08 -1.85614350e-08] [ 9.62426055e-09 -2.06249013e-08 -1.85614350e-08] [-9.62426055e-09 2.06249013e-08 -1.85614350e-08] [ 9.62426055e-09 2.06249013e-08 -1.85614350e-08] [-9.62426055e-09 -2.06249013e-08 -1.85614350e-08] [ 9.62426055e-09 -2.06249013e-08 -1.85614350e-08] [-9.62426055e-09 2.06249013e-08 -1.85614350e-08] [-1.38162185e-08 8.11898357e-08 5.74570045e-09] [ 1.38162185e-08 -8.11898357e-08 5.74570045e-09] [-1.38162185e-08 -8.11898357e-08 5.74570045e-09] [ 1.38162185e-08 8.11898357e-08 5.74570045e-09] [-1.38162185e-08 8.11898357e-08 5.74570045e-09] [ 1.38162185e-08 -8.11898357e-08 5.74570045e-09] [-1.38162185e-08 -8.11898357e-08 5.74570045e-09] [ 1.38162185e-08 8.11898357e-08 5.74570045e-09] [-1.04800468e-08 -8.33171655e-08 1.03974035e-07] [ 1.04800468e-08 8.33171655e-08 1.03974035e-07] [-1.04800468e-08 8.33171655e-08 1.03974035e-07] [ 1.04800468e-08 -8.33171655e-08 1.03974035e-07] [-1.04800468e-08 -8.33171655e-08 1.03974035e-07] [ 1.04800468e-08 8.33171655e-08 1.03974035e-07] [-1.04800468e-08 8.33171655e-08 1.03974035e-07] [ 1.04800468e-08 -8.33171655e-08 1.03974035e-07] [ 1.22904495e-08 -4.31885380e-09 1.28087892e-08] [-1.22904495e-08 4.31885380e-09 1.28087892e-08] [ 1.22904495e-08 4.31885380e-09 1.28087892e-08] [-1.22904495e-08 -4.31885380e-09 1.28087892e-08] [ 1.22904495e-08 -4.31885380e-09 1.28087892e-08] [-1.22904495e-08 4.31885380e-09 1.28087892e-08] [ 1.22904495e-08 4.31885380e-09 1.28087892e-08] [-1.22904495e-08 -4.31885380e-09 1.28087892e-08]] stress = [3.00904451e-09 2.50047228e-09 5.27319751e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -11.011819471889467 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0