element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_48_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2508', '1.1477432', '0.54880739', '0.53383947', '0.39942263', '0.38668341', '0.4158417', '0.34881125', '0.45181576'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.28383947 0. 0. ] [0.14942263 0. 0.5 ] [0. 0.13668341 0. ] [0.1658417 0.09881125 0.20181576]] spacegroup = 48 cell = [[8.2508, 0, 0], [0, 9.4698, 0], [0, 0, 4.5281]] ========================================= Step Time Energy fmax BFGS: 0 17:00:59 -457.171322 3.180741 BFGS: 1 17:01:00 -458.175613 1.239095 BFGS: 2 17:01:00 -458.401954 0.610769 BFGS: 3 17:01:00 -458.465142 0.428260 BFGS: 4 17:01:00 -458.472622 0.405657 BFGS: 5 17:01:00 -458.482859 0.353914 BFGS: 6 17:01:00 -458.492584 0.284549 BFGS: 7 17:01:01 -458.503256 0.216489 BFGS: 8 17:01:01 -458.511984 0.180861 BFGS: 9 17:01:01 -458.521710 0.191703 BFGS: 10 17:01:01 -458.535924 0.221404 BFGS: 11 17:01:02 -458.547144 0.231868 BFGS: 12 17:01:02 -458.560026 0.248667 BFGS: 13 17:01:02 -458.574091 0.238158 BFGS: 14 17:01:02 -458.585195 0.231468 BFGS: 15 17:01:03 -458.593951 0.259797 BFGS: 16 17:01:03 -458.602312 0.282569 BFGS: 17 17:01:03 -458.608870 0.299767 BFGS: 18 17:01:04 -458.613086 0.309921 BFGS: 19 17:01:04 -458.618591 0.311626 BFGS: 20 17:01:05 -458.623939 0.305761 BFGS: 21 17:01:05 -458.631702 0.294003 BFGS: 22 17:01:05 -458.640787 0.278710 BFGS: 23 17:01:05 -458.649714 0.260476 BFGS: 24 17:01:05 -458.659206 0.249754 BFGS: 25 17:01:05 -458.667920 0.255869 BFGS: 26 17:01:05 -458.679546 0.255207 BFGS: 27 17:01:05 -458.688549 0.248107 BFGS: 28 17:01:05 -458.699598 0.234843 BFGS: 29 17:01:06 -458.708744 0.215933 BFGS: 30 17:01:06 -458.717240 0.191310 BFGS: 31 17:01:06 -458.724494 0.160979 BFGS: 32 17:01:06 -458.729314 0.124656 BFGS: 33 17:01:06 -458.732381 0.081476 BFGS: 34 17:01:06 -458.734205 0.027408 BFGS: 35 17:01:06 -458.734313 0.020665 BFGS: 36 17:01:07 -458.734356 0.017687 BFGS: 37 17:01:07 -458.734414 0.018131 BFGS: 38 17:01:07 -458.734456 0.019213 BFGS: 39 17:01:07 -458.734423 0.020433 BFGS: 40 17:01:07 -458.734561 0.020979 BFGS: 41 17:01:07 -458.734681 0.019104 BFGS: 42 17:01:07 -458.734880 0.018454 BFGS: 43 17:01:07 -458.734958 0.013917 BFGS: 44 17:01:07 -458.734931 0.006579 BFGS: 45 17:01:07 -458.734918 0.002469 BFGS: 46 17:01:07 -458.734926 0.000729 BFGS: 47 17:01:07 -458.734956 0.000235 BFGS: 48 17:01:08 -458.734936 0.000043 BFGS: 49 17:01:08 -458.734943 0.000013 BFGS: 50 17:01:09 -458.734938 0.000005 BFGS: 51 17:01:10 -458.734935 0.000002 BFGS: 52 17:01:10 -458.734930 0.000001 BFGS: 53 17:01:10 -458.734936 0.000000 BFGS: 54 17:01:11 -458.734871 0.000264 BFGS: 55 17:01:11 -458.734934 0.000001 BFGS: 56 17:01:11 -458.734943 0.000003 BFGS: 57 17:01:12 -458.734936 0.000001 BFGS: 58 17:01:12 -458.734937 0.000000 BFGS: 59 17:01:12 -458.734936 0.000001 BFGS: 60 17:01:12 -458.734969 0.000027 BFGS: 61 17:01:13 -458.734937 0.000033 BFGS: 62 17:01:13 -458.734924 0.000018 BFGS: 63 17:01:13 -458.734932 0.000002 BFGS: 64 17:01:13 -458.734931 0.000001 BFGS: 65 17:01:14 -458.734924 0.000001 BFGS: 66 17:01:14 -458.734930 0.000001 BFGS: 67 17:01:14 -458.734924 0.000000 BFGS: 68 17:01:15 -458.734927 0.000001 BFGS: 69 17:01:15 -458.734931 0.000002 BFGS: 70 17:01:15 -458.734927 0.000001 BFGS: 71 17:01:16 -458.734927 0.000001 BFGS: 72 17:01:17 -458.734927 0.000001 BFGS: 73 17:01:17 -458.734926 0.000001 BFGS: 74 17:01:18 -458.734926 0.000001 BFGS: 75 17:01:18 -458.734927 0.000001 BFGS: 76 17:01:19 -458.734926 0.000001 BFGS: 77 17:01:19 -458.734927 0.000001 BFGS: 78 17:01:19 -458.734926 0.000001 BFGS: 79 17:01:19 -458.734926 0.000001 BFGS: 80 17:01:19 -458.734926 0.000001 BFGS: 81 17:01:20 -458.734862 0.000263 BFGS: 82 17:01:20 -458.734929 0.000002 BFGS: 83 17:01:20 -458.734925 0.000001 BFGS: 84 17:01:21 -458.734926 0.000001 BFGS: 85 17:01:21 -458.734926 0.000001 BFGS: 86 17:01:21 -458.734927 0.000001 BFGS: 87 17:01:22 -458.734927 0.000001 BFGS: 88 17:01:22 -458.734926 0.000001 BFGS: 89 17:01:22 -458.734927 0.000001 BFGS: 90 17:01:22 -458.734926 0.000001 BFGS: 91 17:01:23 -458.734927 0.000001 BFGS: 92 17:01:23 -458.734926 0.000001 BFGS: 93 17:01:23 -458.734928 0.000001 BFGS: 94 17:01:23 -458.734926 0.000001 BFGS: 95 17:01:24 -458.734927 0.000001 BFGS: 96 17:01:24 -458.734862 0.000263 BFGS: 97 17:01:25 -458.734930 0.000002 BFGS: 98 17:01:25 -458.734938 0.000002 BFGS: 99 17:01:25 -458.734924 0.000001 BFGS: 100 17:01:26 -458.734934 0.000001 BFGS: 101 17:01:26 -458.734934 0.000001 BFGS: 102 17:01:27 -458.734934 0.000001 BFGS: 103 17:01:27 -458.734935 0.000001 BFGS: 104 17:01:27 -458.734934 0.000001 BFGS: 105 17:01:27 -458.734934 0.000001 BFGS: 106 17:01:27 -458.734935 0.000001 BFGS: 107 17:01:27 -458.734934 0.000001 BFGS: 108 17:01:27 -458.734934 0.000001 BFGS: 109 17:01:27 -458.734935 0.000001 BFGS: 110 17:01:27 -458.734967 0.000027 BFGS: 111 17:01:27 -458.734941 0.000027 BFGS: 112 17:01:27 -458.734939 0.000013 BFGS: 113 17:01:28 -458.734865 0.000267 BFGS: 114 17:01:28 -458.734935 0.000013 BFGS: 115 17:01:29 -458.734930 0.000003 BFGS: 116 17:01:30 -458.734940 0.000001 BFGS: 117 17:01:30 -458.734942 0.000001 BFGS: 118 17:01:31 -458.734939 0.000001 BFGS: 119 17:01:31 -458.734941 0.000001 BFGS: 120 17:01:32 -458.734941 0.000001 BFGS: 121 17:01:32 -458.734938 0.000001 BFGS: 122 17:01:32 -458.734940 0.000001 BFGS: 123 17:01:33 -458.734933 0.000001 BFGS: 124 17:01:33 -458.734934 0.000003 BFGS: 125 17:01:34 -458.734931 0.000002 BFGS: 126 17:01:34 -458.734931 0.000002 BFGS: 127 17:01:34 -458.734932 0.000002 BFGS: 128 17:01:34 -458.734966 0.000027 BFGS: 129 17:01:35 -458.734927 0.000008 BFGS: 130 17:01:35 -458.734934 0.000002 BFGS: 131 17:01:35 -458.734932 0.000002 BFGS: 132 17:01:36 -458.734932 0.000002 BFGS: 133 17:01:36 -458.734932 0.000002 BFGS: 134 17:01:36 -458.734868 0.000263 BFGS: 135 17:01:37 -458.734930 0.000003 BFGS: 136 17:01:37 -458.734929 0.000002 BFGS: 137 17:01:37 -458.734933 0.000002 BFGS: 138 17:01:37 -458.734931 0.000002 BFGS: 139 17:01:37 -458.734931 0.000002 BFGS: 140 17:01:38 -458.734931 0.000002 BFGS: 141 17:01:38 -458.734931 0.000002 BFGS: 142 17:01:38 -458.734932 0.000002 BFGS: 143 17:01:39 -458.734867 0.000262 BFGS: 144 17:01:39 -458.734928 0.000003 BFGS: 145 17:01:39 -458.734925 0.000003 BFGS: 146 17:01:39 -458.734926 0.000003 BFGS: 147 17:01:39 -458.734930 0.000003 BFGS: 148 17:01:40 -458.734931 0.000003 BFGS: 149 17:01:40 -458.734931 0.000003 BFGS: 150 17:01:40 -458.734931 0.000003 BFGS: 151 17:01:40 -458.734933 0.000003 BFGS: 152 17:01:40 -458.734929 0.000003 BFGS: 153 17:01:40 -458.734930 0.000003 BFGS: 154 17:01:40 -458.734926 0.000002 BFGS: 155 17:01:41 -458.734964 0.000027 BFGS: 156 17:01:41 -458.734932 0.000004 BFGS: 157 17:01:41 -458.734964 0.000027 BFGS: 158 17:01:42 -458.734931 0.000003 BFGS: 159 17:01:42 -458.734931 0.000003 BFGS: 160 17:01:42 -458.734930 0.000003 BFGS: 161 17:01:43 -458.734963 0.000027 BFGS: 162 17:01:43 -458.734931 0.000003 BFGS: 163 17:01:43 -458.734930 0.000003 BFGS: 164 17:01:44 -458.734932 0.000003 BFGS: 165 17:01:44 -458.734930 0.000003 BFGS: 166 17:01:44 -458.734932 0.000003 BFGS: 167 17:01:44 -458.734930 0.000003 BFGS: 168 17:01:45 -458.734930 0.000003 BFGS: 169 17:01:45 -458.734930 0.000003 BFGS: 170 17:01:46 -458.734930 0.000003 BFGS: 171 17:01:46 -458.734930 0.000003 BFGS: 172 17:01:47 -458.734930 0.000003 BFGS: 173 17:01:47 -458.734930 0.000003 BFGS: 174 17:01:48 -458.734930 0.000003 BFGS: 175 17:01:48 -458.734930 0.000003 BFGS: 176 17:01:48 -458.734930 0.000002 BFGS: 177 17:01:49 -458.734930 0.000003 BFGS: 178 17:01:49 -458.734930 0.000002 BFGS: 179 17:01:49 -458.734930 0.000002 BFGS: 180 17:01:50 -458.734963 0.000027 BFGS: 181 17:01:50 -458.734932 0.000002 BFGS: 182 17:01:50 -458.734930 0.000002 BFGS: 183 17:01:51 -458.734930 0.000002 BFGS: 184 17:01:51 -458.734930 0.000002 BFGS: 185 17:01:51 -458.734930 0.000002 BFGS: 186 17:01:51 -458.734930 0.000002 BFGS: 187 17:01:52 -458.734930 0.000002 BFGS: 188 17:01:52 -458.734930 0.000002 BFGS: 189 17:01:52 -458.734931 0.000002 BFGS: 190 17:01:52 -458.734930 0.000002 BFGS: 191 17:01:53 -458.734930 0.000002 BFGS: 192 17:01:53 -458.734930 0.000002 BFGS: 193 17:01:53 -458.734930 0.000002 BFGS: 194 17:01:54 -458.734865 0.000262 BFGS: 195 17:01:54 -458.734935 0.000004 BFGS: 196 17:01:54 -458.734932 0.000004 BFGS: 197 17:01:55 -458.734926 0.000004 BFGS: 198 17:01:55 -458.734932 0.000004 BFGS: 199 17:01:55 -458.734934 0.000004 BFGS: 200 17:01:56 -458.734931 0.000003 BFGS: 201 17:01:56 -458.734931 0.000003 BFGS: 202 17:01:57 -458.734931 0.000003 BFGS: 203 17:01:57 -458.734963 0.000027 BFGS: 204 17:01:57 -458.734864 0.000261 BFGS: 205 17:01:57 -458.734928 0.000005 BFGS: 206 17:01:58 -458.734932 0.000005 BFGS: 207 17:01:58 -458.734967 0.000027 BFGS: 208 17:01:58 -458.734873 0.000260 BFGS: 209 17:01:58 -458.734926 0.000030 BFGS: 210 17:01:59 -458.734932 0.000004 BFGS: 211 17:01:59 -458.734930 0.000004 BFGS: 212 17:01:59 -458.734931 0.000004 BFGS: 213 17:02:00 -458.734930 0.000004 BFGS: 214 17:02:00 -458.734930 0.000004 BFGS: 215 17:02:01 -458.734930 0.000004 BFGS: 216 17:02:01 -458.734930 0.000004 BFGS: 217 17:02:01 -458.734930 0.000004 BFGS: 218 17:02:01 -458.734930 0.000004 BFGS: 219 17:02:01 -458.734930 0.000004 BFGS: 220 17:02:02 -458.734930 0.000004 BFGS: 221 17:02:02 -458.734930 0.000004 BFGS: 222 17:02:02 -458.734930 0.000004 BFGS: 223 17:02:02 -458.734930 0.000004 BFGS: 224 17:02:03 -458.734930 0.000004 BFGS: 225 17:02:03 -458.734930 0.000004 BFGS: 226 17:02:03 -458.734930 0.000004 BFGS: 227 17:02:03 -458.734962 0.000028 BFGS: 228 17:02:04 -458.734923 0.000003 BFGS: 229 17:02:04 -458.734961 0.000027 BFGS: 230 17:02:04 -458.734924 0.000004 BFGS: 231 17:02:04 -458.734929 0.000004 BFGS: 232 17:02:04 -458.734929 0.000004 BFGS: 233 17:02:05 -458.734929 0.000004 BFGS: 234 17:02:05 -458.734929 0.000004 BFGS: 235 17:02:05 -458.734865 0.000261 BFGS: 236 17:02:05 -458.734922 0.000004 BFGS: 237 17:02:05 -458.734859 0.000261 BFGS: 238 17:02:06 -458.734861 0.000261 BFGS: 239 17:02:06 -458.734925 0.000004 BFGS: 240 17:02:06 -458.734929 0.000004 BFGS: 241 17:02:06 -458.734930 0.000004 BFGS: 242 17:02:07 -458.734929 0.000004 BFGS: 243 17:02:07 -458.734931 0.000004 BFGS: 244 17:02:07 -458.734930 0.000004 BFGS: 245 17:02:07 -458.734963 0.000028 BFGS: 246 17:02:07 -458.734939 0.000004 BFGS: 247 17:02:08 -458.734938 0.000004 BFGS: 248 17:02:08 -458.734934 0.000004 BFGS: 249 17:02:09 -458.734938 0.000004 BFGS: 250 17:02:09 -458.734938 0.000004 BFGS: 251 17:02:09 -458.734933 0.000004 BFGS: 252 17:02:09 -458.734938 0.000004 BFGS: 253 17:02:09 -458.734937 0.000004 BFGS: 254 17:02:10 -458.734937 0.000004 BFGS: 255 17:02:10 -458.734933 0.000004 BFGS: 256 17:02:10 -458.734937 0.000004 BFGS: 257 17:02:11 -458.734873 0.000261 BFGS: 258 17:02:11 -458.734933 0.000004 BFGS: 259 17:02:11 -458.734933 0.000004 BFGS: 260 17:02:11 -458.734937 0.000004 BFGS: 261 17:02:11 -458.734937 0.000004 BFGS: 262 17:02:12 -458.734933 0.000004 BFGS: 263 17:02:12 -458.734937 0.000004 BFGS: 264 17:02:12 -458.734937 0.000004 BFGS: 265 17:02:12 -458.734933 0.000004 BFGS: 266 17:02:13 -458.734937 0.000004 BFGS: 267 17:02:13 -458.734937 0.000004 BFGS: 268 17:02:13 -458.734937 0.000004 BFGS: 269 17:02:14 -458.734933 0.000004 BFGS: 270 17:02:14 -458.734938 0.000004 BFGS: 271 17:02:14 -458.734937 0.000004 BFGS: 272 17:02:15 -458.734936 0.000004 BFGS: 273 17:02:15 -458.734937 0.000004 BFGS: 274 17:02:15 -458.734931 0.000004 BFGS: 275 17:02:15 -458.734938 0.000004 BFGS: 276 17:02:16 -458.734871 0.000261 BFGS: 277 17:02:16 -458.734965 0.000028 BFGS: 278 17:02:16 -458.734935 0.000004 BFGS: 279 17:02:17 -458.734938 0.000004 BFGS: 280 17:02:17 -458.734933 0.000004 BFGS: 281 17:02:17 -458.734938 0.000004 BFGS: 282 17:02:17 -458.734937 0.000004 BFGS: 283 17:02:18 -458.734933 0.000004 BFGS: 284 17:02:18 -458.734937 0.000004 BFGS: 285 17:02:18 -458.734937 0.000004 BFGS: 286 17:02:18 -458.734937 0.000004 BFGS: 287 17:02:19 -458.734871 0.000261 BFGS: 288 17:02:19 -458.734932 0.000004 BFGS: 289 17:02:19 -458.734937 0.000004 BFGS: 290 17:02:19 -458.734937 0.000004 BFGS: 291 17:02:20 -458.734932 0.000004 BFGS: 292 17:02:20 -458.734970 0.000028 BFGS: 293 17:02:20 -458.734972 0.000028 BFGS: 294 17:02:21 -458.734931 0.000004 BFGS: 295 17:02:21 -458.734939 0.000004 BFGS: 296 17:02:21 -458.734937 0.000004 BFGS: 297 17:02:22 -458.734868 0.000261 BFGS: 298 17:02:22 -458.734966 0.000028 BFGS: 299 17:02:23 -458.734937 0.000004 BFGS: 300 17:02:23 -458.734935 0.000004 BFGS: 301 17:02:23 -458.734971 0.000028 BFGS: 302 17:02:24 -458.734935 0.000004 BFGS: 303 17:02:24 -458.734938 0.000004 BFGS: 304 17:02:24 -458.734934 0.000004 BFGS: 305 17:02:24 -458.734970 0.000028 BFGS: 306 17:02:24 -458.734935 0.000004 BFGS: 307 17:02:24 -458.734934 0.000004 BFGS: 308 17:02:24 -458.734938 0.000004 BFGS: 309 17:02:25 -458.734934 0.000004 BFGS: 310 17:02:25 -458.734937 0.000004 BFGS: 311 17:02:25 -458.734868 0.000261 BFGS: 312 17:02:25 -458.734933 0.000004 BFGS: 313 17:02:25 -458.734970 0.000028 BFGS: 314 17:02:25 -458.734934 0.000004 BFGS: 315 17:02:25 -458.734873 0.000261 BFGS: 316 17:02:25 -458.734933 0.000004 BFGS: 317 17:02:25 -458.734932 0.000004 BFGS: 318 17:02:25 -458.734937 0.000004 BFGS: 319 17:02:25 -458.734965 0.000028 BFGS: 320 17:02:25 -458.734874 0.000261 BFGS: 321 17:02:25 -458.734934 0.000004 BFGS: 322 17:02:25 -458.734938 0.000004 BFGS: 323 17:02:25 -458.734934 0.000004 BFGS: 324 17:02:25 -458.734936 0.000004 BFGS: 325 17:02:25 -458.734935 0.000004 BFGS: 326 17:02:25 -458.734937 0.000004 BFGS: 327 17:02:25 -458.734934 0.000004 BFGS: 328 17:02:25 -458.734938 0.000004 BFGS: 329 17:02:26 -458.734934 0.000004 BFGS: 330 17:02:26 -458.734937 0.000004 BFGS: 331 17:02:26 -458.734934 0.000004 BFGS: 332 17:02:26 -458.734938 0.000004 BFGS: 333 17:02:26 -458.734938 0.000004 BFGS: 334 17:02:26 -458.734934 0.000004 BFGS: 335 17:02:26 -458.734938 0.000004 BFGS: 336 17:02:26 -458.734937 0.000004 BFGS: 337 17:02:26 -458.734933 0.000004 BFGS: 338 17:02:26 -458.734938 0.000004 BFGS: 339 17:02:26 -458.734938 0.000004 BFGS: 340 17:02:26 -458.734932 0.000004 BFGS: 341 17:02:26 -458.734938 0.000004 BFGS: 342 17:02:26 -458.734938 0.000004 BFGS: 343 17:02:26 -458.734937 0.000004 BFGS: 344 17:02:26 -458.734936 0.000004 BFGS: 345 17:02:26 -458.734871 0.000261 BFGS: 346 17:02:26 -458.734931 0.000004 BFGS: 347 17:02:26 -458.734936 0.000004 BFGS: 348 17:02:26 -458.734936 0.000004 BFGS: 349 17:02:26 -458.734936 0.000004 BFGS: 350 17:02:26 -458.734936 0.000004 BFGS: 351 17:02:27 -458.734936 0.000004 BFGS: 352 17:02:27 -458.734936 0.000004 BFGS: 353 17:02:27 -458.734936 0.000004 BFGS: 354 17:02:27 -458.734936 0.000004 BFGS: 355 17:02:27 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0.000013 BFGS: 9960 17:06:18 -458.734938 0.000013 BFGS: 9961 17:06:18 -458.734938 0.000013 BFGS: 9962 17:06:18 -458.734938 0.000013 BFGS: 9963 17:06:18 -458.734936 0.000012 BFGS: 9964 17:06:18 -458.734938 0.000013 BFGS: 9965 17:06:18 -458.734936 0.000012 BFGS: 9966 17:06:18 -458.734938 0.000013 BFGS: 9967 17:06:18 -458.734938 0.000013 BFGS: 9968 17:06:18 -458.734936 0.000012 BFGS: 9969 17:06:18 -458.734938 0.000013 BFGS: 9970 17:06:18 -458.734936 0.000012 BFGS: 9971 17:06:18 -458.734938 0.000013 BFGS: 9972 17:06:18 -458.734936 0.000012 BFGS: 9973 17:06:18 -458.734938 0.000013 BFGS: 9974 17:06:18 -458.734936 0.000012 BFGS: 9975 17:06:18 -458.734937 0.000013 BFGS: 9976 17:06:18 -458.734935 0.000012 BFGS: 9977 17:06:18 -458.734937 0.000013 BFGS: 9978 17:06:18 -458.734935 0.000012 BFGS: 9979 17:06:18 -458.734873 0.000252 BFGS: 9980 17:06:18 -458.734935 0.000013 BFGS: 9981 17:06:18 -458.734937 0.000013 BFGS: 9982 17:06:18 -458.734970 0.000030 BFGS: 9983 17:06:18 -458.734968 0.000030 BFGS: 9984 17:06:18 -458.734936 0.000012 BFGS: 9985 17:06:18 -458.734936 0.000012 BFGS: 9986 17:06:18 -458.734938 0.000013 BFGS: 9987 17:06:18 -458.734936 0.000012 BFGS: 9988 17:06:18 -458.734938 0.000013 BFGS: 9989 17:06:18 -458.734936 0.000012 BFGS: 9990 17:06:18 -458.734938 0.000013 BFGS: 9991 17:06:18 -458.734938 0.000013 BFGS: 9992 17:06:18 -458.734936 0.000012 BFGS: 9993 17:06:18 -458.734938 0.000013 BFGS: 9994 17:06:18 -458.734936 0.000012 BFGS: 9995 17:06:18 -458.734938 0.000013 BFGS: 9996 17:06:18 -458.734936 0.000012 BFGS: 9997 17:06:18 -458.734937 0.000013 BFGS: 9998 17:06:18 -458.734935 0.000012 BFGS: 9999 17:06:18 -458.734873 0.000252 BFGS: 10000 17:06:18 -458.734968 0.000030 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.6444644226670026e-05 eV/Angstrom Maximum stress component: 6.495644414776861e-07 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.88200150e-01 1.63162142e-36 6.04998724e-36] [7.11799850e-01 1.14508829e-36 0.00000000e+00] [2.11799850e-01 5.00000000e-01 5.00000000e-01] [7.88200150e-01 5.00000000e-01 5.00000000e-01] [1.61212192e-01 0.00000000e+00 5.00000000e-01] [8.38787808e-01 0.00000000e+00 5.00000000e-01] [3.38787808e-01 5.00000000e-01 0.00000000e+00] [6.61212192e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 1.24848533e-01 0.00000000e+00] [0.00000000e+00 8.75151467e-01 0.00000000e+00] [5.00000000e-01 3.75151467e-01 5.00000000e-01] [5.00000000e-01 6.24848533e-01 5.00000000e-01] [1.73865877e-01 9.82868255e-02 2.07293204e-01] [8.26134123e-01 9.01713175e-01 2.07293204e-01] [8.26134123e-01 9.82868255e-02 7.92706796e-01] [1.73865877e-01 9.01713175e-01 7.92706796e-01] [3.26134123e-01 4.01713175e-01 2.92706796e-01] [6.73865877e-01 5.98286825e-01 2.92706796e-01] [6.73865877e-01 4.01713175e-01 7.07293204e-01] [3.26134123e-01 5.98286825e-01 7.07293204e-01]] cellpar = Cell([7.750537573822594, 9.574937155191472, 4.531673241486957]) forces = [[ 3.07732532e-22 -6.33616190e-23 7.49702450e-24] [ 0.00000000e+00 2.53446476e-22 -1.49940490e-23] [-1.02577511e-22 1.90084857e-22 -7.49702450e-24] [ 1.02577511e-22 1.26723238e-22 0.00000000e+00] [ 1.46910232e-06 3.02131744e-29 2.85988788e-29] [-1.46910232e-06 1.51065872e-29 -1.42994394e-29] [-1.46910232e-06 -6.04263487e-29 -5.71977577e-29] [ 1.46910232e-06 0.00000000e+00 0.00000000e+00] [-2.45464081e-06 -1.51065872e-29 1.42994394e-29] [ 2.45464081e-06 -3.02131744e-29 -1.42994394e-29] [ 2.45464081e-06 0.00000000e+00 0.00000000e+00] [-2.45464081e-06 0.00000000e+00 1.78742993e-29] [ 0.00000000e+00 1.05880521e-05 0.00000000e+00] [ 0.00000000e+00 -1.05880521e-05 0.00000000e+00] [ 0.00000000e+00 -1.05880521e-05 0.00000000e+00] [ 0.00000000e+00 1.05880521e-05 0.00000000e+00] [ 3.83808995e-07 -1.39827899e-05 -2.64446442e-05] [-3.83808995e-07 1.39827899e-05 -2.64446442e-05] [-3.83808995e-07 -1.39827899e-05 2.64446442e-05] [ 3.83808995e-07 1.39827899e-05 2.64446442e-05] [-3.83808995e-07 1.39827899e-05 2.64446442e-05] [ 3.83808995e-07 -1.39827899e-05 2.64446442e-05] [ 3.83808995e-07 1.39827899e-05 -2.64446442e-05] [-3.83808995e-07 -1.39827899e-05 -2.64446442e-05]] stress = [ 5.71341160e-07 6.49564441e-07 -5.54636955e-07 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.113956989567473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0