element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_eg2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5087', '1.4540524', '0.85698516', '74.4859', '0.27536485', '0.12223681', '0.73167461', '0.23958963', '0.29191239', '0.31075054', '0.16404079', '0.22813733', '0.65417887', '0.66369309', '0.8032498', '0.44202604', '0.62047485', '0.71491182', '0.17844536', '0.12187397', '0.51140197', '0.64803849', '0.75614518', '0.89464549', '0.1961221', '0.10156914', '0.32940499', '0.59902499', '0.60145421', '0.6894754'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0. 0.27536485 0. ] [0.87776319 0. 0.26832539] [0.76041037 0. 0.70808761] [0.68924946 0.16404079 0.77186267] [0.34582113 0.66369309 0.1967502 ] [0.55797396 0.62047485 0.28508818] [0.82155464 0.12187397 0.48859803] [0.35196151 0.75614518 0.10535451] [0.8038779 0.10156914 0.67059501] [0.40097501 0.60145421 0.3105246 ]] spacegroup = 12 cell = [[10.5087, 0, 0], [0, 15.2802, 0], [2.4088309405256, 0, 8.6776706056387]] ========================================= Step Time Energy fmax BFGS: 0 18:56:28 -981.053195 1.840024 BFGS: 1 18:56:28 -982.179564 0.881242 BFGS: 2 18:56:28 -982.533320 0.472878 BFGS: 3 18:56:28 -982.602310 0.302499 BFGS: 4 18:56:28 -982.629430 0.288843 BFGS: 5 18:56:28 -982.645275 0.291695 BFGS: 6 18:56:28 -982.662198 0.307024 BFGS: 7 18:56:28 -982.672034 0.318005 BFGS: 8 18:56:28 -982.685826 0.321995 BFGS: 9 18:56:28 -982.702429 0.308002 BFGS: 10 18:56:28 -982.722061 0.280377 BFGS: 11 18:56:28 -982.740349 0.245633 BFGS: 12 18:56:28 -982.760821 0.214917 BFGS: 13 18:56:28 -982.778073 0.204207 BFGS: 14 18:56:29 -982.794195 0.182872 BFGS: 15 18:56:29 -982.805955 0.152066 BFGS: 16 18:56:29 -982.812848 0.121465 BFGS: 17 18:56:29 -982.820266 0.116126 BFGS: 18 18:56:29 -982.825388 0.125447 BFGS: 19 18:56:29 -982.831464 0.127997 BFGS: 20 18:56:30 -982.839416 0.102935 BFGS: 21 18:56:30 -982.845301 0.117481 BFGS: 22 18:56:30 -982.852400 0.122423 BFGS: 23 18:56:30 -982.858010 0.074819 BFGS: 24 18:56:30 -982.861595 0.072205 BFGS: 25 18:56:30 -982.865845 0.065015 BFGS: 26 18:56:30 -982.869094 0.073072 BFGS: 27 18:56:30 -982.871771 0.058816 BFGS: 28 18:56:30 -982.873480 0.062909 BFGS: 29 18:56:30 -982.876115 0.055416 BFGS: 30 18:56:30 -982.877832 0.045134 BFGS: 31 18:56:30 -982.879456 0.044078 BFGS: 32 18:56:30 -982.880337 0.041177 BFGS: 33 18:56:30 -982.880993 0.045593 BFGS: 34 18:56:30 -982.881598 0.049738 BFGS: 35 18:56:31 -982.882080 0.053737 BFGS: 36 18:56:31 -982.882615 0.056485 BFGS: 37 18:56:31 -982.883145 0.057311 BFGS: 38 18:56:31 -982.883733 0.056803 BFGS: 39 18:56:31 -982.884685 0.055187 BFGS: 40 18:56:31 -982.887260 0.071329 BFGS: 41 18:56:31 -982.895136 0.067593 BFGS: 42 18:56:31 -982.899953 0.047665 BFGS: 43 18:56:31 -982.901797 0.050793 BFGS: 44 18:56:31 -982.902681 0.049659 BFGS: 45 18:56:31 -982.903926 0.048354 BFGS: 46 18:56:31 -982.906190 0.057992 BFGS: 47 18:56:31 -982.909440 0.056008 BFGS: 48 18:56:31 -982.911902 0.054151 BFGS: 49 18:56:32 -982.914119 0.045394 BFGS: 50 18:56:32 -982.916330 0.038302 BFGS: 51 18:56:32 -982.919494 0.030743 BFGS: 52 18:56:32 -982.920943 0.027727 BFGS: 53 18:56:32 -982.921282 0.033535 BFGS: 54 18:56:32 -982.921896 0.043344 BFGS: 55 18:56:32 -982.922398 0.045214 BFGS: 56 18:56:32 -982.923285 0.038934 BFGS: 57 18:56:33 -982.924242 0.029401 BFGS: 58 18:56:33 -982.927637 0.026621 BFGS: 59 18:56:33 -982.928054 0.031500 BFGS: 60 18:56:34 -982.928475 0.029293 BFGS: 61 18:56:34 -982.928974 0.024033 BFGS: 62 18:56:34 -982.932615 0.027200 BFGS: 63 18:56:34 -982.934759 0.037228 BFGS: 64 18:56:35 -982.935777 0.037931 BFGS: 65 18:56:35 -982.936356 0.030227 BFGS: 66 18:56:35 -982.936652 0.021055 BFGS: 67 18:56:35 -982.936932 0.012703 BFGS: 68 18:56:36 -982.938103 0.009896 BFGS: 69 18:56:36 -982.938014 0.010368 BFGS: 70 18:56:36 -982.938023 0.011427 BFGS: 71 18:56:37 -982.938038 0.012029 BFGS: 72 18:56:38 -982.938056 0.012031 BFGS: 73 18:56:38 -982.938321 0.011377 BFGS: 74 18:56:38 -982.938285 0.010122 BFGS: 75 18:56:39 -982.938463 0.008966 BFGS: 76 18:56:39 -982.937748 0.007041 BFGS: 77 18:56:39 -982.937786 0.004785 BFGS: 78 18:56:39 -982.938529 0.003906 BFGS: 79 18:56:40 -982.938521 0.004454 BFGS: 80 18:56:40 -982.938530 0.004973 BFGS: 81 18:56:40 -982.938551 0.005744 BFGS: 82 18:56:40 -982.938678 0.006916 BFGS: 83 18:56:40 -982.938725 0.011325 BFGS: 84 18:56:41 -982.938966 0.017660 BFGS: 85 18:56:41 -982.938321 0.021053 BFGS: 86 18:56:42 -982.938407 0.017999 BFGS: 87 18:56:42 -982.935790 0.011275 BFGS: 88 18:56:43 -982.935901 0.009928 BFGS: 89 18:56:43 -982.935947 0.009190 BFGS: 90 18:56:44 -982.935941 0.009049 BFGS: 91 18:56:44 -982.935944 0.009013 BFGS: 92 18:56:45 -982.935966 0.008976 BFGS: 93 18:56:45 -982.936849 0.008821 BFGS: 94 18:56:46 -982.936736 0.012704 BFGS: 95 18:56:46 -982.936986 0.015961 BFGS: 96 18:56:46 -982.937988 0.014244 BFGS: 97 18:56:46 -982.940274 0.006690 BFGS: 98 18:56:47 -982.940218 0.006219 BFGS: 99 18:56:47 -982.940211 0.005799 BFGS: 100 18:56:48 -982.940324 0.005671 BFGS: 101 18:56:48 -982.940346 0.005349 BFGS: 102 18:56:48 -982.940468 0.004867 BFGS: 103 18:56:48 -982.937654 0.004210 BFGS: 104 18:56:48 -982.938578 0.004364 BFGS: 105 18:56:49 -982.941288 0.005306 BFGS: 106 18:56:49 -982.941440 0.006050 BFGS: 107 18:56:49 -982.941570 0.004287 BFGS: 108 18:56:50 -982.941758 0.001340 BFGS: 109 18:56:50 -982.941752 0.000230 BFGS: 110 18:56:50 -982.941751 0.000059 BFGS: 111 18:56:51 -982.941753 0.000038 BFGS: 112 18:56:51 -982.941744 0.000009 BFGS: 113 18:56:51 -982.941745 0.000001 BFGS: 114 18:56:52 -982.941748 0.000001 BFGS: 115 18:56:52 -982.941740 0.000000 BFGS: 116 18:56:52 -982.941751 0.000002 BFGS: 117 18:56:53 -982.941854 0.000071 BFGS: 118 18:56:53 -982.941757 0.000009 BFGS: 119 18:56:53 -982.941744 0.000007 BFGS: 120 18:56:53 -982.941752 0.000002 BFGS: 121 18:56:54 -982.941744 0.000001 BFGS: 122 18:56:54 -982.941741 0.000001 BFGS: 123 18:56:54 -982.941741 0.000000 BFGS: 124 18:56:55 -982.941859 0.000071 BFGS: 125 18:56:56 -982.941751 0.000012 BFGS: 126 18:56:56 -982.941753 0.000001 BFGS: 127 18:56:56 -982.941854 0.000071 BFGS: 128 18:56:57 -982.941859 0.000071 BFGS: 129 18:56:57 -982.941744 0.000008 BFGS: 130 18:56:58 -982.941738 0.000002 BFGS: 131 18:56:58 -982.941752 0.000001 BFGS: 132 18:56:58 -982.941740 0.000001 BFGS: 133 18:56:58 -982.941744 0.000000 BFGS: 134 18:56:59 -982.941751 0.000000 BFGS: 135 18:56:59 -982.941745 0.000000 BFGS: 136 18:56:59 -982.941738 0.000001 BFGS: 137 18:57:00 -982.941748 0.000001 BFGS: 138 18:57:00 -982.941746 0.000000 BFGS: 139 18:57:00 -982.941744 0.000000 BFGS: 140 18:57:00 -982.941743 0.000001 BFGS: 141 18:57:01 -982.941745 0.000001 BFGS: 142 18:57:02 -982.941740 0.000000 BFGS: 143 18:57:02 -982.941740 0.000000 BFGS: 144 18:57:03 -982.941744 0.000000 BFGS: 145 18:57:03 -982.941740 0.000000 BFGS: 146 18:57:03 -982.941746 0.000000 BFGS: 147 18:57:04 -982.941741 0.000000 BFGS: 148 18:57:04 -982.941739 0.000000 BFGS: 149 18:57:04 -982.941744 0.000000 BFGS: 150 18:57:05 -982.941739 0.000000 BFGS: 151 18:57:05 -982.941744 0.000000 BFGS: 152 18:57:06 -982.941741 0.000000 BFGS: 153 18:57:08 -982.941741 0.000000 BFGS: 154 18:57:08 -982.941745 0.000000 BFGS: 155 18:57:08 -982.941741 0.000000 BFGS: 156 18:57:09 -982.941741 0.000000 BFGS: 157 18:57:09 -982.941742 0.000000 BFGS: 158 18:57:10 -982.941741 0.000000 BFGS: 159 18:57:10 -982.941741 0.000000 BFGS: 160 18:57:10 -982.941740 0.000000 BFGS: 161 18:57:11 -982.941744 0.000000 BFGS: 162 18:57:11 -982.941744 0.000000 BFGS: 163 18:57:12 -982.941855 0.000071 BFGS: 164 18:57:12 -982.941851 0.000072 BFGS: 165 18:57:13 -982.941741 0.000000 BFGS: 166 18:57:13 -982.941744 0.000000 BFGS: 167 18:57:14 -982.941741 0.000000 BFGS: 168 18:57:14 -982.941741 0.000000 BFGS: 169 18:57:14 -982.941743 0.000000 BFGS: 170 18:57:15 -982.941743 0.000000 BFGS: 171 18:57:15 -982.941741 0.000000 BFGS: 172 18:57:15 -982.941854 0.000071 BFGS: 173 18:57:15 -982.941743 0.000000 BFGS: 174 18:57:16 -982.941739 0.000000 BFGS: 175 18:57:16 -982.941742 0.000000 BFGS: 176 18:57:16 -982.941743 0.000000 BFGS: 177 18:57:17 -982.941853 0.000071 BFGS: 178 18:57:17 -982.941742 0.000000 BFGS: 179 18:57:17 -982.941739 0.000000 BFGS: 180 18:57:18 -982.941741 0.000000 BFGS: 181 18:57:18 -982.941743 0.000000 BFGS: 182 18:57:18 -982.941742 0.000000 BFGS: 183 18:57:19 -982.941741 0.000000 BFGS: 184 18:57:19 -982.941742 0.000000 BFGS: 185 18:57:19 -982.941742 0.000000 BFGS: 186 18:57:19 -982.941744 0.000000 BFGS: 187 18:57:20 -982.941741 0.000000 BFGS: 188 18:57:20 -982.941741 0.000000 BFGS: 189 18:57:21 -982.941742 0.000000 BFGS: 190 18:57:21 -982.941741 0.000000 BFGS: 191 18:57:21 -982.941742 0.000000 BFGS: 192 18:57:21 -982.941744 0.000000 BFGS: 193 18:57:21 -982.941742 0.000000 BFGS: 194 18:57:22 -982.941743 0.000000 BFGS: 195 18:57:22 -982.941741 0.000000 BFGS: 196 18:57:22 -982.941741 0.000000 BFGS: 197 18:57:23 -982.941744 0.000000 BFGS: 198 18:57:23 -982.941743 0.000000 BFGS: 199 18:57:23 -982.941742 0.000000 BFGS: 200 18:57:23 -982.941741 0.000000 BFGS: 201 18:57:24 -982.941741 0.000000 BFGS: 202 18:57:24 -982.941742 0.000000 BFGS: 203 18:57:24 -982.941742 0.000000 BFGS: 204 18:57:25 -982.941743 0.000000 BFGS: 205 18:57:25 -982.941742 0.000000 BFGS: 206 18:57:26 -982.941743 0.000000 BFGS: 207 18:57:26 -982.941742 0.000000 BFGS: 208 18:57:26 -982.941743 0.000000 BFGS: 209 18:57:26 -982.941740 0.000000 BFGS: 210 18:57:27 -982.941742 0.000000 BFGS: 211 18:57:27 -982.941741 0.000000 BFGS: 212 18:57:27 -982.941742 0.000000 BFGS: 213 18:57:27 -982.941743 0.000000 BFGS: 214 18:57:28 -982.941742 0.000000 BFGS: 215 18:57:28 -982.941740 0.000000 BFGS: 216 18:57:28 -982.941744 0.000000 BFGS: 217 18:57:28 -982.941741 0.000000 BFGS: 218 18:57:29 -982.941743 0.000000 BFGS: 219 18:57:29 -982.941740 0.000000 BFGS: 220 18:57:29 -982.941742 0.000000 BFGS: 221 18:57:29 -982.941743 0.000000 BFGS: 222 18:57:30 -982.941743 0.000000 BFGS: 223 18:57:30 -982.941742 0.000000 BFGS: 224 18:57:30 -982.941741 0.000000 BFGS: 225 18:57:30 -982.941742 0.000000 BFGS: 226 18:57:31 -982.941742 0.000000 BFGS: 227 18:57:31 -982.941854 0.000071 BFGS: 228 18:57:31 -982.941739 0.000001 BFGS: 229 18:57:31 -982.941742 0.000000 BFGS: 230 18:57:31 -982.941743 0.000000 BFGS: 231 18:57:32 -982.941741 0.000000 BFGS: 232 18:57:32 -982.941743 0.000000 BFGS: 233 18:57:32 -982.941741 0.000000 BFGS: 234 18:57:32 -982.941743 0.000000 BFGS: 235 18:57:32 -982.941742 0.000000 BFGS: 236 18:57:32 -982.941742 0.000000 BFGS: 237 18:57:33 -982.941741 0.000000 BFGS: 238 18:57:33 -982.941744 0.000000 BFGS: 239 18:57:33 -982.941742 0.000000 BFGS: 240 18:57:34 -982.941740 0.000000 BFGS: 241 18:57:34 -982.941742 0.000000 BFGS: 242 18:57:34 -982.941742 0.000000 BFGS: 243 18:57:34 -982.941741 0.000000 BFGS: 244 18:57:34 -982.941742 0.000000 BFGS: 245 18:57:34 -982.941854 0.000071 BFGS: 246 18:57:34 -982.941743 0.000000 BFGS: 247 18:57:34 -982.941742 0.000000 BFGS: 248 18:57:35 -982.941743 0.000000 BFGS: 249 18:57:35 -982.941742 0.000000 BFGS: 250 18:57:35 -982.941741 0.000000 BFGS: 251 18:57:35 -982.941743 0.000000 BFGS: 252 18:57:35 -982.941740 0.000000 BFGS: 253 18:57:35 -982.941743 0.000000 BFGS: 254 18:57:35 -982.941739 0.000000 BFGS: 255 18:57:36 -982.941742 0.000000 BFGS: 256 18:57:36 -982.941742 0.000000 BFGS: 257 18:57:36 -982.941743 0.000000 BFGS: 258 18:57:36 -982.941742 0.000000 BFGS: 259 18:57:37 -982.941741 0.000000 BFGS: 260 18:57:37 -982.941738 0.000000 BFGS: 261 18:57:37 -982.941746 0.000000 BFGS: 262 18:57:37 -982.941741 0.000000 BFGS: 263 18:57:37 -982.941741 0.000000 BFGS: 264 18:57:38 -982.941744 0.000000 BFGS: 265 18:57:38 -982.941852 0.000071 BFGS: 266 18:57:38 -982.941741 0.000000 BFGS: 267 18:57:38 -982.941742 0.000000 BFGS: 268 18:57:38 -982.941742 0.000000 BFGS: 269 18:57:39 -982.941743 0.000000 BFGS: 270 18:57:39 -982.941741 0.000000 BFGS: 271 18:57:39 -982.941855 0.000071 BFGS: 272 18:57:39 -982.941851 0.000071 BFGS: 273 18:57:39 -982.941743 0.000000 BFGS: 274 18:57:39 -982.941854 0.000071 BFGS: 275 18:57:40 -982.941741 0.000000 BFGS: 276 18:57:40 -982.941854 0.000071 BFGS: 277 18:57:40 -982.941743 0.000000 BFGS: 278 18:57:41 -982.941742 0.000000 BFGS: 279 18:57:41 -982.941740 0.000000 BFGS: 280 18:57:41 -982.941742 0.000000 BFGS: 281 18:57:41 -982.941742 0.000000 BFGS: 282 18:57:42 -982.941741 0.000000 BFGS: 283 18:57:42 -982.941743 0.000000 BFGS: 284 18:57:42 -982.941740 0.000000 BFGS: 285 18:57:43 -982.941741 0.000000 BFGS: 286 18:57:43 -982.941743 0.000000 BFGS: 287 18:57:43 -982.941743 0.000000 BFGS: 288 18:57:43 -982.941854 0.000071 BFGS: 289 18:57:43 -982.941740 0.000000 BFGS: 290 18:57:44 -982.941742 0.000000 BFGS: 291 18:57:44 -982.941742 0.000000 BFGS: 292 18:57:45 -982.941741 0.000000 BFGS: 293 18:57:45 -982.941742 0.000000 BFGS: 294 18:57:45 -982.941856 0.000071 BFGS: 295 18:57:46 -982.941738 0.000000 BFGS: 296 18:57:46 -982.941741 0.000000 BFGS: 297 18:57:46 -982.941743 0.000000 BFGS: 298 18:57:46 -982.941742 0.000000 BFGS: 299 18:57:46 -982.941743 0.000000 BFGS: 300 18:57:46 -982.941744 0.000000 BFGS: 301 18:57:47 -982.941741 0.000000 BFGS: 302 18:57:47 -982.941740 0.000000 BFGS: 303 18:57:47 -982.941742 0.000000 BFGS: 304 18:57:48 -982.941741 0.000000 BFGS: 305 18:57:48 -982.941856 0.000071 BFGS: 306 18:57:49 -982.941739 0.000000 BFGS: 307 18:57:49 -982.941741 0.000000 BFGS: 308 18:57:49 -982.941742 0.000000 BFGS: 309 18:57:49 -982.941743 0.000000 BFGS: 310 18:57:50 -982.941743 0.000000 BFGS: 311 18:57:50 -982.941744 0.000000 BFGS: 312 18:57:50 -982.941741 0.000000 BFGS: 313 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0.000000 BFGS: 9919 19:59:11 -982.941742 0.000000 BFGS: 9920 19:59:11 -982.941741 0.000000 BFGS: 9921 19:59:12 -982.941853 0.000071 BFGS: 9922 19:59:12 -982.941740 0.000000 BFGS: 9923 19:59:12 -982.941741 0.000000 BFGS: 9924 19:59:13 -982.941741 0.000000 BFGS: 9925 19:59:13 -982.941740 0.000000 BFGS: 9926 19:59:13 -982.941742 0.000000 BFGS: 9927 19:59:13 -982.941740 0.000000 BFGS: 9928 19:59:14 -982.941742 0.000000 BFGS: 9929 19:59:14 -982.941739 0.000000 BFGS: 9930 19:59:14 -982.941741 0.000000 BFGS: 9931 19:59:14 -982.941739 0.000000 BFGS: 9932 19:59:14 -982.941854 0.000071 BFGS: 9933 19:59:15 -982.941740 0.000000 BFGS: 9934 19:59:15 -982.941854 0.000071 BFGS: 9935 19:59:15 -982.941740 0.000000 BFGS: 9936 19:59:16 -982.941739 0.000000 BFGS: 9937 19:59:16 -982.941741 0.000000 BFGS: 9938 19:59:16 -982.941740 0.000000 BFGS: 9939 19:59:16 -982.941741 0.000000 BFGS: 9940 19:59:17 -982.941740 0.000000 BFGS: 9941 19:59:17 -982.941741 0.000000 BFGS: 9942 19:59:17 -982.941741 0.000000 BFGS: 9943 19:59:17 -982.941738 0.000000 BFGS: 9944 19:59:18 -982.941740 0.000000 BFGS: 9945 19:59:18 -982.941743 0.000000 BFGS: 9946 19:59:18 -982.941853 0.000071 BFGS: 9947 19:59:18 -982.941741 0.000000 BFGS: 9948 19:59:19 -982.941739 0.000000 BFGS: 9949 19:59:19 -982.941740 0.000000 BFGS: 9950 19:59:19 -982.941851 0.000071 BFGS: 9951 19:59:19 -982.941743 0.000000 BFGS: 9952 19:59:20 -982.941851 0.000071 BFGS: 9953 19:59:20 -982.941742 0.000000 BFGS: 9954 19:59:20 -982.941739 0.000000 BFGS: 9955 19:59:21 -982.941740 0.000000 BFGS: 9956 19:59:21 -982.941740 0.000000 BFGS: 9957 19:59:22 -982.941741 0.000000 BFGS: 9958 19:59:23 -982.941740 0.000000 BFGS: 9959 19:59:24 -982.941740 0.000000 BFGS: 9960 19:59:24 -982.941739 0.000000 BFGS: 9961 19:59:24 -982.941742 0.000000 BFGS: 9962 19:59:25 -982.941740 0.000000 BFGS: 9963 19:59:26 -982.941742 0.000000 BFGS: 9964 19:59:26 -982.941740 0.000000 BFGS: 9965 19:59:27 -982.941740 0.000000 BFGS: 9966 19:59:28 -982.941740 0.000000 BFGS: 9967 19:59:28 -982.941741 0.000000 BFGS: 9968 19:59:28 -982.941852 0.000071 BFGS: 9969 19:59:29 -982.941742 0.000000 BFGS: 9970 19:59:30 -982.941740 0.000000 BFGS: 9971 19:59:30 -982.941739 0.000000 BFGS: 9972 19:59:31 -982.941741 0.000000 BFGS: 9973 19:59:31 -982.941741 0.000000 BFGS: 9974 19:59:32 -982.941739 0.000000 BFGS: 9975 19:59:32 -982.941743 0.000000 BFGS: 9976 19:59:32 -982.941739 0.000000 BFGS: 9977 19:59:33 -982.941741 0.000000 BFGS: 9978 19:59:34 -982.941740 0.000000 BFGS: 9979 19:59:34 -982.941740 0.000000 BFGS: 9980 19:59:34 -982.941740 0.000000 BFGS: 9981 19:59:35 -982.941854 0.000071 BFGS: 9982 19:59:36 -982.941852 0.000071 BFGS: 9983 19:59:36 -982.941741 0.000000 BFGS: 9984 19:59:36 -982.941739 0.000000 BFGS: 9985 19:59:36 -982.941740 0.000000 BFGS: 9986 19:59:37 -982.941741 0.000000 BFGS: 9987 19:59:37 -982.941741 0.000000 BFGS: 9988 19:59:37 -982.941741 0.000000 BFGS: 9989 19:59:37 -982.941739 0.000000 BFGS: 9990 19:59:38 -982.941741 0.000000 BFGS: 9991 19:59:38 -982.941740 0.000000 BFGS: 9992 19:59:38 -982.941742 0.000000 BFGS: 9993 19:59:39 -982.941739 0.000000 BFGS: 9994 19:59:39 -982.941739 0.000000 BFGS: 9995 19:59:39 -982.941743 0.000000 BFGS: 9996 19:59:39 -982.941739 0.000000 BFGS: 9997 19:59:39 -982.941741 0.000000 BFGS: 9998 19:59:40 -982.941740 0.000000 BFGS: 9999 19:59:40 -982.941742 0.000000 BFGS: 10000 19:59:40 -982.941739 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.6669845649042586e-07 eV/Angstrom Maximum stress component: 7.253486010232595e-09 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', '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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [1.00000000e+00 2.79494305e-01 0.00000000e+00] [5.00000000e-01 7.79494305e-01 0.00000000e+00] [1.00000000e+00 7.20505695e-01 0.00000000e+00] [5.00000000e-01 2.20505695e-01 0.00000000e+00] [8.81944242e-01 0.00000000e+00 2.59696158e-01] [1.18055758e-01 1.16130653e-33 7.40303842e-01] [3.81944242e-01 5.00000000e-01 2.59696158e-01] [6.18055758e-01 5.00000000e-01 7.40303842e-01] [7.54703497e-01 0.00000000e+00 7.03402204e-01] [2.45296503e-01 0.00000000e+00 2.96597796e-01] [2.54703497e-01 5.00000000e-01 7.03402204e-01] [7.45296503e-01 5.00000000e-01 2.96597796e-01] [6.95695299e-01 1.67280202e-01 7.66905392e-01] [3.04304701e-01 1.67280202e-01 2.33094608e-01] [1.95695299e-01 6.67280202e-01 7.66905392e-01] [8.04304701e-01 6.67280202e-01 2.33094608e-01] [3.04304701e-01 8.32719798e-01 2.33094608e-01] [6.95695299e-01 8.32719798e-01 7.66905392e-01] [8.04304701e-01 3.32719798e-01 2.33094608e-01] [1.95695299e-01 3.32719798e-01 7.66905392e-01] [3.59635478e-01 6.67239195e-01 1.91338805e-01] [6.40364522e-01 6.67239195e-01 8.08661195e-01] [8.59635478e-01 1.67239195e-01 1.91338805e-01] [1.40364522e-01 1.67239195e-01 8.08661195e-01] [6.40364522e-01 3.32760805e-01 8.08661195e-01] [3.59635478e-01 3.32760805e-01 1.91338805e-01] [1.40364522e-01 8.32760805e-01 8.08661195e-01] [8.59635478e-01 8.32760805e-01 1.91338805e-01] [5.57560175e-01 6.11248160e-01 2.99348140e-01] [4.42439825e-01 6.11248160e-01 7.00651860e-01] [5.75601747e-02 1.11248160e-01 2.99348140e-01] [9.42439825e-01 1.11248160e-01 7.00651860e-01] [4.42439825e-01 3.88751840e-01 7.00651860e-01] [5.57560175e-01 3.88751840e-01 2.99348140e-01] [9.42439825e-01 8.88751840e-01 7.00651860e-01] [5.75601747e-02 8.88751840e-01 2.99348140e-01] [8.19325600e-01 1.13789396e-01 4.82039012e-01] [1.80674400e-01 1.13789396e-01 5.17960988e-01] [3.19325600e-01 6.13789396e-01 4.82039012e-01] [6.80674400e-01 6.13789396e-01 5.17960988e-01] [1.80674400e-01 8.86210604e-01 5.17960988e-01] [8.19325600e-01 8.86210604e-01 4.82039012e-01] [6.80674400e-01 3.86210604e-01 5.17960988e-01] [3.19325600e-01 3.86210604e-01 4.82039012e-01] [3.53531774e-01 7.58119630e-01 1.05390043e-01] [6.46468226e-01 7.58119630e-01 8.94609957e-01] [8.53531774e-01 2.58119630e-01 1.05390043e-01] [1.46468226e-01 2.58119630e-01 8.94609957e-01] [6.46468226e-01 2.41880370e-01 8.94609957e-01] [3.53531774e-01 2.41880370e-01 1.05390043e-01] [1.46468226e-01 7.41880370e-01 8.94609957e-01] [8.53531774e-01 7.41880370e-01 1.05390043e-01] [7.98012669e-01 9.95566256e-02 6.66064965e-01] [2.01987331e-01 9.95566256e-02 3.33935035e-01] [2.98012669e-01 5.99556626e-01 6.66064965e-01] [7.01987331e-01 5.99556626e-01 3.33935035e-01] [2.01987331e-01 9.00443374e-01 3.33935035e-01] [7.98012669e-01 9.00443374e-01 6.66064965e-01] [7.01987331e-01 4.00443374e-01 3.33935035e-01] [2.98012669e-01 4.00443374e-01 6.66064965e-01] [4.02067257e-01 5.99278089e-01 3.04217261e-01] [5.97932743e-01 5.99278089e-01 6.95782739e-01] [9.02067257e-01 9.92780890e-02 3.04217261e-01] [9.79327425e-02 9.92780890e-02 6.95782739e-01] [5.97932743e-01 4.00721911e-01 6.95782739e-01] [4.02067257e-01 4.00721911e-01 3.04217261e-01] [9.79327425e-02 9.00721911e-01 6.95782739e-01] [9.02067257e-01 9.00721911e-01 3.04217261e-01]] cellpar = Cell([[10.468482081379937, 6.2968737642622896e-21, -0.06485073154748451], [3.012594208384422e-21, 15.589115404422925, -3.8501112308137514e-18], [2.346392131409573, -2.192921308758879e-18, 8.676548685340082]]) forces = [[-5.85251068e-22 -2.57900281e-23 -1.11399997e-22] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.85251068e-22 2.57900281e-23 1.11399997e-22] [-6.21084826e-23 5.80461437e-41 -2.29666331e-22] [ 3.05646142e-30 1.58161128e-08 -3.90617375e-27] [ 3.05646142e-30 1.58161128e-08 -3.90617375e-27] [-3.05646142e-30 -1.58161128e-08 3.90617375e-27] [-3.05646142e-30 -1.58161128e-08 3.90617375e-27] [-2.35062733e-07 -2.28965345e-26 9.15823768e-08] [ 2.35062733e-07 2.28965345e-26 -9.15823768e-08] [-2.35062733e-07 -2.28965345e-26 9.15823768e-08] [ 2.35062733e-07 2.28965345e-26 -9.15823768e-08] [-2.80165678e-07 -1.08410846e-26 4.40063605e-08] [ 2.80165678e-07 1.08410846e-26 -4.40063605e-08] [-2.80165678e-07 -1.08410846e-26 4.40063605e-08] [ 2.80165678e-07 1.08410846e-26 -4.40063605e-08] [-4.60248026e-08 -8.16216907e-08 -6.08620175e-08] [ 4.60248026e-08 -8.16216907e-08 6.08620175e-08] [-4.60248026e-08 -8.16216907e-08 -6.08620175e-08] [ 4.60248026e-08 -8.16216907e-08 6.08620175e-08] [ 4.60248026e-08 8.16216907e-08 6.08620175e-08] [-4.60248026e-08 8.16216907e-08 -6.08620175e-08] [ 4.60248026e-08 8.16216907e-08 6.08620175e-08] [-4.60248026e-08 8.16216907e-08 -6.08620175e-08] [-1.01418087e-07 4.26301461e-08 7.08803546e-08] [ 1.01418087e-07 4.26301461e-08 -7.08803546e-08] [-1.01418087e-07 4.26301461e-08 7.08803546e-08] [ 1.01418087e-07 4.26301461e-08 -7.08803546e-08] [ 1.01418087e-07 -4.26301461e-08 -7.08803546e-08] [-1.01418087e-07 -4.26301461e-08 7.08803546e-08] [ 1.01418087e-07 -4.26301461e-08 -7.08803546e-08] [-1.01418087e-07 -4.26301461e-08 7.08803546e-08] [-6.28689359e-08 5.06278144e-08 -3.29046174e-09] [ 6.28689359e-08 5.06278144e-08 3.29046174e-09] [-6.28689359e-08 5.06278144e-08 -3.29046174e-09] [ 6.28689359e-08 5.06278144e-08 3.29046174e-09] [ 6.28689359e-08 -5.06278144e-08 3.29046174e-09] [-6.28689359e-08 -5.06278144e-08 -3.29046174e-09] [ 6.28689359e-08 -5.06278144e-08 3.29046174e-09] [-6.28689359e-08 -5.06278144e-08 -3.29046174e-09] [-2.22090688e-07 1.59791924e-08 -3.01344279e-09] [ 2.22090688e-07 1.59791924e-08 3.01344279e-09] [-2.22090688e-07 1.59791924e-08 -3.01344279e-09] [ 2.22090688e-07 1.59791924e-08 3.01344279e-09] [ 2.22090688e-07 -1.59791924e-08 3.01344279e-09] [-2.22090688e-07 -1.59791924e-08 -3.01344279e-09] [ 2.22090688e-07 -1.59791924e-08 3.01344279e-09] [-2.22090688e-07 -1.59791924e-08 -3.01344279e-09] [-3.47872954e-08 -7.56121215e-08 -9.97122844e-08] [ 3.47872954e-08 -7.56121215e-08 9.97122844e-08] [-3.47872954e-08 -7.56121215e-08 -9.97122844e-08] [ 3.47872954e-08 -7.56121215e-08 9.97122844e-08] [ 3.47872954e-08 7.56121215e-08 9.97122844e-08] [-3.47872954e-08 7.56121215e-08 -9.97122844e-08] [ 3.47872954e-08 7.56121215e-08 9.97122844e-08] [-3.47872954e-08 7.56121215e-08 -9.97122844e-08] [ 4.66698456e-07 3.00818971e-08 4.69278836e-08] [-4.66698456e-07 3.00818971e-08 -4.69278836e-08] [ 4.66698456e-07 3.00818971e-08 4.69278836e-08] [-4.66698456e-07 3.00818971e-08 -4.69278836e-08] [-4.66698456e-07 -3.00818971e-08 -4.69278836e-08] [ 4.66698456e-07 -3.00818971e-08 4.69278836e-08] [-4.66698456e-07 -3.00818971e-08 -4.69278836e-08] [ 4.66698456e-07 -3.00818971e-08 4.69278836e-08] [ 3.95473002e-07 -1.49767933e-07 -3.64017914e-08] [-3.95473002e-07 -1.49767933e-07 3.64017914e-08] [ 3.95473002e-07 -1.49767933e-07 -3.64017914e-08] [-3.95473002e-07 -1.49767933e-07 3.64017914e-08] [-3.95473002e-07 1.49767933e-07 3.64017914e-08] [ 3.95473002e-07 1.49767933e-07 -3.64017914e-08] [-3.95473002e-07 1.49767933e-07 3.64017914e-08] [ 3.95473002e-07 1.49767933e-07 -3.64017914e-08]] stress = [-5.11141225e-09 -7.25348601e-09 -7.88855791e-10 -1.61059755e-24 2.81440202e-09 -2.08823271e-30] energy per atom = -13.651968602221464 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0