element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ijkl_m Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1503', '0.64084154', '0.64576919', '0.73651488', '0.91358518', '0.22125659', '0.33005664', '0.70237119', '0.60091251', '0.25989934', '0.32507412'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.64576919 0.64576919 0.25 ] [0.73651488 0. 0.25 ] [0.91358518 0.22125659 0. ] [0.33005664 0.83005664 0.70237119] [0.60091251 0.25989934 0.32507412]] spacegroup = 140 cell = [[14.1503, 0, 0], [0, 14.1503, 0], [0, 0, 9.0681]] ========================================= Step Time Energy fmax BFGS: 0 16:15:59 -1309.717464 1.037797 BFGS: 1 16:15:59 -1310.449357 0.709083 BFGS: 2 16:16:00 -1310.723581 0.344032 BFGS: 3 16:16:00 -1310.832688 0.228675 BFGS: 4 16:16:00 -1310.854244 0.207130 BFGS: 5 16:16:00 -1310.857836 0.205756 BFGS: 6 16:16:00 -1310.863960 0.204952 BFGS: 7 16:16:01 -1310.874404 0.201819 BFGS: 8 16:16:02 -1310.886626 0.193401 BFGS: 9 16:16:02 -1310.852858 0.179245 BFGS: 10 16:16:02 -1310.867622 0.158624 BFGS: 11 16:16:03 -1310.881082 0.131898 BFGS: 12 16:16:03 -1310.892799 0.122645 BFGS: 13 16:16:04 -1310.902747 0.126706 BFGS: 14 16:16:04 -1310.912414 0.127488 BFGS: 15 16:16:05 -1310.923156 0.132132 BFGS: 16 16:16:05 -1310.933074 0.111151 BFGS: 17 16:16:06 -1310.946177 0.118638 BFGS: 18 16:16:06 -1310.961202 0.137918 BFGS: 19 16:16:06 -1310.976472 0.136060 BFGS: 20 16:16:07 -1310.993034 0.120896 BFGS: 21 16:16:07 -1311.008977 0.111066 BFGS: 22 16:16:07 -1311.024950 0.100245 BFGS: 23 16:16:08 -1311.025562 0.088655 BFGS: 24 16:16:08 -1311.037691 0.074532 BFGS: 25 16:16:08 -1311.043683 0.077793 BFGS: 26 16:16:09 -1311.045456 0.077922 BFGS: 27 16:16:09 -1311.045374 0.076708 BFGS: 28 16:16:09 -1311.046159 0.075124 BFGS: 29 16:16:10 -1311.048487 0.072080 BFGS: 30 16:16:10 -1311.049822 0.068038 BFGS: 31 16:16:10 -1311.052087 0.063502 BFGS: 32 16:16:11 -1311.053731 0.060050 BFGS: 33 16:16:11 -1311.055673 0.057182 BFGS: 34 16:16:11 -1311.055842 0.053135 BFGS: 35 16:16:12 -1311.057506 0.048900 BFGS: 36 16:16:12 -1311.058623 0.039524 BFGS: 37 16:16:12 -1311.059336 0.035648 BFGS: 38 16:16:12 -1311.059520 0.034812 BFGS: 39 16:16:13 -1311.059712 0.034810 BFGS: 40 16:16:13 -1311.060381 0.035258 BFGS: 41 16:16:13 -1311.061553 0.036156 BFGS: 42 16:16:14 -1311.064884 0.037352 BFGS: 43 16:16:14 -1311.067291 0.038722 BFGS: 44 16:16:14 -1311.070575 0.042017 BFGS: 45 16:16:15 -1311.073240 0.044227 BFGS: 46 16:16:15 -1311.076932 0.045404 BFGS: 47 16:16:15 -1311.069724 0.046003 BFGS: 48 16:16:15 -1311.074340 0.046191 BFGS: 49 16:16:15 -1311.077154 0.046161 BFGS: 50 16:16:15 -1311.083844 0.045665 BFGS: 51 16:16:16 -1311.088470 0.045013 BFGS: 52 16:16:16 -1311.091139 0.044401 BFGS: 53 16:16:16 -1311.095289 0.043412 BFGS: 54 16:16:16 -1311.098214 0.042483 BFGS: 55 16:16:16 -1311.101598 0.041386 BFGS: 56 16:16:16 -1311.105498 0.040217 BFGS: 57 16:16:16 -1311.108450 0.039128 BFGS: 58 16:16:16 -1311.112008 0.037868 BFGS: 59 16:16:16 -1311.115292 0.036679 BFGS: 60 16:16:17 -1311.117760 0.035493 BFGS: 61 16:16:17 -1311.120187 0.034219 BFGS: 62 16:16:17 -1311.126144 0.032951 BFGS: 63 16:16:17 -1311.128576 0.031731 BFGS: 64 16:16:17 -1311.130483 0.030527 BFGS: 65 16:16:17 -1311.129860 0.029234 BFGS: 66 16:16:18 -1311.131978 0.028012 BFGS: 67 16:16:18 -1311.134205 0.026733 BFGS: 68 16:16:18 -1311.136272 0.025442 BFGS: 69 16:16:18 -1311.139245 0.024104 BFGS: 70 16:16:18 -1311.140594 0.022865 BFGS: 71 16:16:19 -1311.142278 0.021523 BFGS: 72 16:16:19 -1311.143875 0.020155 BFGS: 73 16:16:19 -1311.144849 0.018885 BFGS: 74 16:16:19 -1311.146280 0.017509 BFGS: 75 16:16:19 -1311.148555 0.016071 BFGS: 76 16:16:19 -1311.149684 0.014756 BFGS: 77 16:16:19 -1311.149851 0.013454 BFGS: 78 16:16:19 -1311.150751 0.011997 BFGS: 79 16:16:19 -1311.151688 0.010570 BFGS: 80 16:16:19 -1311.155373 0.009136 BFGS: 81 16:16:19 -1311.156078 0.007755 BFGS: 82 16:16:20 -1311.156518 0.006325 BFGS: 83 16:16:20 -1311.157807 0.004806 BFGS: 84 16:16:20 -1311.157174 0.003471 BFGS: 85 16:16:20 -1311.157423 0.001900 BFGS: 86 16:16:20 -1311.157438 0.000463 BFGS: 87 16:16:20 -1311.158312 0.000402 BFGS: 88 16:16:21 -1311.157418 0.000172 BFGS: 89 16:16:21 -1311.157416 0.000095 BFGS: 90 16:16:21 -1311.157431 0.000077 BFGS: 91 16:16:21 -1311.157905 0.000043 BFGS: 92 16:16:21 -1311.157910 0.000035 BFGS: 93 16:16:22 -1311.157887 0.000010 BFGS: 94 16:16:22 -1311.157902 0.000003 BFGS: 95 16:16:22 -1311.158342 0.000075 BFGS: 96 16:16:22 -1311.157912 0.000008 BFGS: 97 16:16:22 -1311.158314 0.000070 BFGS: 98 16:16:22 -1311.157418 0.000083 BFGS: 99 16:16:23 -1311.157438 0.000083 BFGS: 100 16:16:23 -1311.157432 0.000085 BFGS: 101 16:16:23 -1311.157435 0.000083 BFGS: 102 16:16:23 -1311.157431 0.000076 BFGS: 103 16:16:23 -1311.158341 0.000103 BFGS: 104 16:16:23 -1311.157441 0.000060 BFGS: 105 16:16:23 -1311.158337 0.000102 BFGS: 106 16:16:23 -1311.157442 0.000049 BFGS: 107 16:16:23 -1311.157433 0.000047 BFGS: 108 16:16:23 -1311.157425 0.000019 BFGS: 109 16:16:24 -1311.157423 0.000008 BFGS: 110 16:16:24 -1311.157421 0.000001 BFGS: 111 16:16:24 -1311.157417 0.000000 BFGS: 112 16:16:24 -1311.157413 0.000000 BFGS: 113 16:16:24 -1311.157412 0.000001 BFGS: 114 16:16:24 -1311.157414 0.000000 BFGS: 115 16:16:24 -1311.157436 0.000000 BFGS: 116 16:16:24 -1311.157432 0.000000 BFGS: 117 16:16:24 -1311.157438 0.000000 BFGS: 118 16:16:25 -1311.157430 0.000000 BFGS: 119 16:16:25 -1311.157426 0.000000 BFGS: 120 16:16:25 -1311.157435 0.000001 BFGS: 121 16:16:25 -1311.158338 0.000154 BFGS: 122 16:16:25 -1311.157422 0.000009 BFGS: 123 16:16:25 -1311.157432 0.000000 BFGS: 124 16:16:26 -1311.157436 0.000000 BFGS: 125 16:16:26 -1311.157419 0.000000 BFGS: 126 16:16:26 -1311.157907 0.000079 BFGS: 127 16:16:26 -1311.157884 0.000079 BFGS: 128 16:16:26 -1311.157437 0.000009 BFGS: 129 16:16:26 -1311.157893 0.000078 BFGS: 130 16:16:27 -1311.157417 0.000001 BFGS: 131 16:16:27 -1311.157440 0.000001 BFGS: 132 16:16:27 -1311.157436 0.000002 BFGS: 133 16:16:27 -1311.157430 0.000001 BFGS: 134 16:16:27 -1311.157892 0.000079 BFGS: 135 16:16:28 -1311.157422 0.000002 BFGS: 136 16:16:28 -1311.157900 0.000080 BFGS: 137 16:16:28 -1311.157892 0.000081 BFGS: 138 16:16:28 -1311.157410 0.000003 BFGS: 139 16:16:28 -1311.157427 0.000001 BFGS: 140 16:16:29 -1311.157429 0.000001 BFGS: 141 16:16:29 -1311.157419 0.000002 BFGS: 142 16:16:29 -1311.157414 0.000000 BFGS: 143 16:16:29 -1311.157439 0.000000 BFGS: 144 16:16:29 -1311.157906 0.000079 BFGS: 145 16:16:30 -1311.157894 0.000079 BFGS: 146 16:16:30 -1311.157430 0.000001 BFGS: 147 16:16:30 -1311.157431 0.000000 BFGS: 148 16:16:30 -1311.157904 0.000079 BFGS: 149 16:16:30 -1311.157435 0.000001 BFGS: 150 16:16:31 -1311.157903 0.000079 BFGS: 151 16:16:31 -1311.157898 0.000079 BFGS: 152 16:16:31 -1311.157451 0.000002 BFGS: 153 16:16:31 -1311.157424 0.000001 BFGS: 154 16:16:31 -1311.158341 0.000151 BFGS: 155 16:16:31 -1311.157423 0.000001 BFGS: 156 16:16:32 -1311.157431 0.000000 BFGS: 157 16:16:32 -1311.157436 0.000000 BFGS: 158 16:16:32 -1311.157436 0.000000 BFGS: 159 16:16:32 -1311.158334 0.000154 BFGS: 160 16:16:32 -1311.158340 0.000154 BFGS: 161 16:16:33 -1311.157415 0.000001 BFGS: 162 16:16:33 -1311.157413 0.000001 BFGS: 163 16:16:33 -1311.157403 0.000001 BFGS: 164 16:16:33 -1311.157418 0.000001 BFGS: 165 16:16:33 -1311.157895 0.000079 BFGS: 166 16:16:33 -1311.157894 0.000079 BFGS: 167 16:16:34 -1311.157443 0.000001 BFGS: 168 16:16:34 -1311.157450 0.000062 BFGS: 169 16:16:34 -1311.157434 0.000000 BFGS: 170 16:16:34 -1311.158339 0.000154 BFGS: 171 16:16:34 -1311.158328 0.000155 BFGS: 172 16:16:34 -1311.157906 0.000079 BFGS: 173 16:16:35 -1311.157444 0.000000 BFGS: 174 16:16:35 -1311.157900 0.000079 BFGS: 175 16:16:35 -1311.157435 0.000000 BFGS: 176 16:16:35 -1311.157905 0.000079 BFGS: 177 16:16:35 -1311.157436 0.000000 BFGS: 178 16:16:35 -1311.157437 0.000000 BFGS: 179 16:16:36 -1311.157905 0.000079 BFGS: 180 16:16:36 -1311.157905 0.000079 BFGS: 181 16:16:36 -1311.157428 0.000000 BFGS: 182 16:16:36 -1311.157433 0.000001 BFGS: 183 16:16:36 -1311.157429 0.000000 BFGS: 184 16:16:36 -1311.157429 0.000000 BFGS: 185 16:16:36 -1311.157432 0.000000 BFGS: 186 16:16:37 -1311.157429 0.000000 BFGS: 187 16:16:37 -1311.157429 0.000000 BFGS: 188 16:16:37 -1311.157429 0.000000 BFGS: 189 16:16:37 -1311.157430 0.000000 BFGS: 190 16:16:38 -1311.157431 0.000000 BFGS: 191 16:16:38 -1311.157899 0.000079 BFGS: 192 16:16:38 -1311.157430 0.000000 BFGS: 193 16:16:38 -1311.157431 0.000000 BFGS: 194 16:16:39 -1311.157432 0.000000 BFGS: 195 16:16:39 -1311.157429 0.000000 BFGS: 196 16:16:39 -1311.157899 0.000079 BFGS: 197 16:16:39 -1311.157430 0.000000 BFGS: 198 16:16:39 -1311.157431 0.000000 BFGS: 199 16:16:40 -1311.157431 0.000000 BFGS: 200 16:16:40 -1311.157430 0.000000 BFGS: 201 16:16:40 -1311.157429 0.000000 BFGS: 202 16:16:40 -1311.157430 0.000000 BFGS: 203 16:16:41 -1311.157432 0.000000 BFGS: 204 16:16:41 -1311.157429 0.000000 BFGS: 205 16:16:41 -1311.157900 0.000079 BFGS: 206 16:16:41 -1311.157899 0.000079 BFGS: 207 16:16:42 -1311.157900 0.000079 BFGS: 208 16:16:42 -1311.157430 0.000000 BFGS: 209 16:16:42 -1311.157899 0.000079 BFGS: 210 16:16:42 -1311.157430 0.000000 BFGS: 211 16:16:42 -1311.157431 0.000000 BFGS: 212 16:16:42 -1311.157900 0.000079 BFGS: 213 16:16:42 -1311.157900 0.000079 BFGS: 214 16:16:42 -1311.157430 0.000000 BFGS: 215 16:16:42 -1311.157900 0.000079 BFGS: 216 16:16:42 -1311.157431 0.000000 BFGS: 217 16:16:42 -1311.157431 0.000000 BFGS: 218 16:16:42 -1311.157431 0.000000 BFGS: 219 16:16:43 -1311.157901 0.000079 BFGS: 220 16:16:43 -1311.157431 0.000000 BFGS: 221 16:16:43 -1311.157431 0.000000 BFGS: 222 16:16:43 -1311.157901 0.000079 BFGS: 223 16:16:43 -1311.157431 0.000000 BFGS: 224 16:16:43 -1311.157902 0.000079 BFGS: 225 16:16:43 -1311.157901 0.000079 BFGS: 226 16:16:43 -1311.157431 0.000000 BFGS: 227 16:16:43 -1311.157432 0.000000 BFGS: 228 16:16:43 -1311.157432 0.000000 BFGS: 229 16:16:43 -1311.157901 0.000079 BFGS: 230 16:16:43 -1311.157902 0.000079 BFGS: 231 16:16:43 -1311.157431 0.000000 BFGS: 232 16:16:43 -1311.157431 0.000000 BFGS: 233 16:16:43 -1311.157432 0.000000 BFGS: 234 16:16:44 -1311.157432 0.000000 BFGS: 235 16:16:44 -1311.157432 0.000000 BFGS: 236 16:16:44 -1311.157433 0.000000 BFGS: 237 16:16:44 -1311.157432 0.000000 BFGS: 238 16:16:44 -1311.157432 0.000000 BFGS: 239 16:16:44 -1311.157432 0.000000 BFGS: 240 16:16:44 -1311.157433 0.000000 BFGS: 241 16:16:44 -1311.157432 0.000000 BFGS: 242 16:16:44 -1311.157432 0.000000 BFGS: 243 16:16:44 -1311.157432 0.000000 BFGS: 244 16:16:44 -1311.157433 0.000000 BFGS: 245 16:16:44 -1311.157432 0.000000 BFGS: 246 16:16:44 -1311.158333 0.000154 BFGS: 247 16:16:44 -1311.157434 0.000000 BFGS: 248 16:16:44 -1311.157433 0.000000 BFGS: 249 16:16:44 -1311.158334 0.000154 BFGS: 250 16:16:45 -1311.157433 0.000000 BFGS: 251 16:16:45 -1311.157433 0.000000 BFGS: 252 16:16:45 -1311.157433 0.000000 BFGS: 253 16:16:45 -1311.157432 0.000000 BFGS: 254 16:16:45 -1311.158334 0.000154 BFGS: 255 16:16:46 -1311.157433 0.000000 BFGS: 256 16:16:46 -1311.157433 0.000000 BFGS: 257 16:16:46 -1311.157433 0.000000 BFGS: 258 16:16:47 -1311.157433 0.000000 BFGS: 259 16:16:47 -1311.157433 0.000000 BFGS: 260 16:16:47 -1311.157902 0.000079 BFGS: 261 16:16:47 -1311.157902 0.000079 BFGS: 262 16:16:47 -1311.157902 0.000079 BFGS: 263 16:16:48 -1311.157431 0.000000 BFGS: 264 16:16:48 -1311.157431 0.000000 BFGS: 265 16:16:48 -1311.157433 0.000000 BFGS: 266 16:16:48 -1311.157432 0.000000 BFGS: 267 16:16:49 -1311.157902 0.000079 BFGS: 268 16:16:49 -1311.157901 0.000079 BFGS: 269 16:16:49 -1311.157432 0.000000 BFGS: 270 16:16:50 -1311.157901 0.000079 BFGS: 271 16:16:50 -1311.157432 0.000000 BFGS: 272 16:16:50 -1311.157901 0.000079 BFGS: 273 16:16:50 -1311.157902 0.000079 BFGS: 274 16:16:51 -1311.157430 0.000001 BFGS: 275 16:16:51 -1311.157902 0.000079 BFGS: 276 16:16:51 -1311.157902 0.000079 BFGS: 277 16:16:51 -1311.157884 0.000076 BFGS: 278 16:16:52 -1311.157903 0.000066 BFGS: 279 16:16:52 -1311.157421 0.000020 BFGS: 280 16:16:52 -1311.157863 0.000063 BFGS: 281 16:16:52 -1311.157875 0.000062 BFGS: 282 16:16:53 -1311.157431 0.000021 BFGS: 283 16:16:53 -1311.157431 0.000019 BFGS: 284 16:16:53 -1311.157425 0.000008 BFGS: 285 16:16:53 -1311.157896 0.000075 BFGS: 286 16:16:54 -1311.157896 0.000073 BFGS: 287 16:16:54 -1311.157441 0.000007 BFGS: 288 16:16:54 -1311.157401 0.000007 BFGS: 289 16:16:54 -1311.157432 0.000006 BFGS: 290 16:16:55 -1311.157435 0.000006 BFGS: 291 16:16:55 -1311.157418 0.000004 BFGS: 292 16:16:55 -1311.157881 0.000077 BFGS: 293 16:16:55 -1311.157886 0.000075 BFGS: 294 16:16:55 -1311.157402 0.000019 BFGS: 295 16:16:56 -1311.157928 0.000068 BFGS: 296 16:16:56 -1311.157430 0.000014 BFGS: 297 16:16:56 -1311.157432 0.000013 BFGS: 298 16:16:56 -1311.157893 0.000080 BFGS: 299 16:16:56 -1311.157446 0.000009 BFGS: 300 16:16:56 -1311.157432 0.000007 BFGS: 301 16:16:57 -1311.157425 0.000005 BFGS: 302 16:16:57 -1311.157424 0.000005 BFGS: 303 16:16:57 -1311.157413 0.000005 BFGS: 304 16:16:57 -1311.157417 0.000005 BFGS: 305 16:16:57 -1311.158340 0.000150 BFGS: 306 16:16:57 -1311.158316 0.000156 BFGS: 307 16:16:57 -1311.157420 0.000004 BFGS: 308 16:16:58 -1311.158339 0.000150 BFGS: 309 16:16:58 -1311.157423 0.000005 BFGS: 310 16:16:58 -1311.157415 0.000005 BFGS: 311 16:16:58 -1311.157433 0.000004 BFGS: 312 16:16:58 -1311.157430 0.000005 BFGS: 313 16:16:58 -1311.157429 0.000005 BFGS: 314 16:16:58 -1311.157425 0.000004 BFGS: 315 16:16:58 -1311.157436 0.000004 BFGS: 316 16:16:59 -1311.157903 0.000075 BFGS: 317 16:16:59 -1311.157429 0.000004 BFGS: 318 16:16:59 -1311.157433 0.000005 BFGS: 319 16:16:59 -1311.157431 0.000005 BFGS: 320 16:16:59 -1311.157438 0.000004 BFGS: 321 16:17:00 -1311.158328 0.000150 BFGS: 322 16:17:00 -1311.157428 0.000070 BFGS: 323 16:17:00 -1311.158316 0.000150 BFGS: 324 16:17:00 -1311.157427 0.000005 BFGS: 325 16:17:01 -1311.157442 0.000005 BFGS: 326 16:17:01 -1311.158343 0.000150 BFGS: 327 16:17:01 -1311.158338 0.000149 BFGS: 328 16:17:01 -1311.158361 0.000151 BFGS: 329 16:17:01 -1311.157456 0.000015 BFGS: 330 16:17:02 -1311.157445 0.000010 BFGS: 331 16:17:02 -1311.157902 0.000074 BFGS: 332 16:17:02 -1311.157435 0.000006 BFGS: 333 16:17:02 -1311.157898 0.000075 BFGS: 334 16:17:02 -1311.157425 0.000005 BFGS: 335 16:17:02 -1311.157900 0.000074 BFGS: 336 16:17:03 -1311.157461 0.000007 BFGS: 337 16:17:03 -1311.157420 0.000006 BFGS: 338 16:17:03 -1311.157430 0.000006 BFGS: 339 16:17:03 -1311.157423 0.000006 BFGS: 340 16:17:03 -1311.157425 0.000010 BFGS: 341 16:17:03 -1311.157426 0.000006 BFGS: 342 16:17:04 -1311.157893 0.000073 BFGS: 343 16:17:04 -1311.157899 0.000073 BFGS: 344 16:17:04 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-1311.157872 0.000072 BFGS: 9932 16:25:06 -1311.157402 0.000008 BFGS: 9933 16:25:06 -1311.157872 0.000072 BFGS: 9934 16:25:06 -1311.157872 0.000072 BFGS: 9935 16:25:06 -1311.157402 0.000008 BFGS: 9936 16:25:06 -1311.157875 0.000072 BFGS: 9937 16:25:06 -1311.157871 0.000072 BFGS: 9938 16:25:06 -1311.157402 0.000008 BFGS: 9939 16:25:06 -1311.157402 0.000008 BFGS: 9940 16:25:06 -1311.158303 0.000146 BFGS: 9941 16:25:06 -1311.158309 0.000147 BFGS: 9942 16:25:06 -1311.158303 0.000146 BFGS: 9943 16:25:06 -1311.157402 0.000008 BFGS: 9944 16:25:06 -1311.157871 0.000072 BFGS: 9945 16:25:06 -1311.157401 0.000008 BFGS: 9946 16:25:06 -1311.157877 0.000072 BFGS: 9947 16:25:06 -1311.157871 0.000072 BFGS: 9948 16:25:06 -1311.157401 0.000008 BFGS: 9949 16:25:06 -1311.157402 0.000008 BFGS: 9950 16:25:06 -1311.157874 0.000072 BFGS: 9951 16:25:07 -1311.157401 0.000008 BFGS: 9952 16:25:07 -1311.157402 0.000008 BFGS: 9953 16:25:07 -1311.157408 0.000008 BFGS: 9954 16:25:07 -1311.157402 0.000008 BFGS: 9955 16:25:07 -1311.157871 0.000072 BFGS: 9956 16:25:07 -1311.157871 0.000072 BFGS: 9957 16:25:07 -1311.157874 0.000072 BFGS: 9958 16:25:07 -1311.157871 0.000072 BFGS: 9959 16:25:07 -1311.157401 0.000008 BFGS: 9960 16:25:07 -1311.157878 0.000072 BFGS: 9961 16:25:07 -1311.157402 0.000008 BFGS: 9962 16:25:07 -1311.157871 0.000072 BFGS: 9963 16:25:07 -1311.157873 0.000072 BFGS: 9964 16:25:07 -1311.157401 0.000008 BFGS: 9965 16:25:07 -1311.157402 0.000008 BFGS: 9966 16:25:07 -1311.157408 0.000008 BFGS: 9967 16:25:07 -1311.157402 0.000008 BFGS: 9968 16:25:07 -1311.157871 0.000072 BFGS: 9969 16:25:07 -1311.157874 0.000072 BFGS: 9970 16:25:07 -1311.157402 0.000008 BFGS: 9971 16:25:07 -1311.157871 0.000072 BFGS: 9972 16:25:07 -1311.157408 0.000008 BFGS: 9973 16:25:08 -1311.157871 0.000072 BFGS: 9974 16:25:08 -1311.157402 0.000008 BFGS: 9975 16:25:08 -1311.157404 0.000008 BFGS: 9976 16:25:08 -1311.157401 0.000008 BFGS: 9977 16:25:08 -1311.157871 0.000072 BFGS: 9978 16:25:08 -1311.157874 0.000072 BFGS: 9979 16:25:08 -1311.157871 0.000072 BFGS: 9980 16:25:08 -1311.157877 0.000072 BFGS: 9981 16:25:08 -1311.157402 0.000008 BFGS: 9982 16:25:08 -1311.157871 0.000072 BFGS: 9983 16:25:08 -1311.157404 0.000008 BFGS: 9984 16:25:08 -1311.157871 0.000072 BFGS: 9985 16:25:08 -1311.157404 0.000008 BFGS: 9986 16:25:08 -1311.157871 0.000072 BFGS: 9987 16:25:08 -1311.157408 0.000008 BFGS: 9988 16:25:08 -1311.157402 0.000008 BFGS: 9989 16:25:08 -1311.157402 0.000008 BFGS: 9990 16:25:08 -1311.157404 0.000008 BFGS: 9991 16:25:08 -1311.157871 0.000072 BFGS: 9992 16:25:08 -1311.157402 0.000008 BFGS: 9993 16:25:08 -1311.157405 0.000008 BFGS: 9994 16:25:08 -1311.157401 0.000008 BFGS: 9995 16:25:09 -1311.157403 0.000008 BFGS: 9996 16:25:09 -1311.157403 0.000008 BFGS: 9997 16:25:09 -1311.157402 0.000008 BFGS: 9998 16:25:09 -1311.157872 0.000072 BFGS: 9999 16:25:09 -1311.157402 0.000008 BFGS: 10000 16:25:09 -1311.157872 0.000072 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.892403877195276e-05 eV/Angstrom Maximum stress component: 5.524288076835271e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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'] basis = [[6.54446666e-01 6.54446666e-01 2.50000000e-01] [3.45553334e-01 3.45553334e-01 2.50000000e-01] [3.45553334e-01 6.54446666e-01 2.50000000e-01] [6.54446666e-01 3.45553334e-01 2.50000000e-01] [1.54446666e-01 1.54446666e-01 7.50000000e-01] [8.45553334e-01 8.45553334e-01 7.50000000e-01] [8.45553334e-01 1.54446666e-01 7.50000000e-01] [1.54446666e-01 8.45553334e-01 7.50000000e-01] [3.45553334e-01 3.45553334e-01 7.50000000e-01] [6.54446666e-01 6.54446666e-01 7.50000000e-01] [6.54446666e-01 3.45553334e-01 7.50000000e-01] [3.45553334e-01 6.54446666e-01 7.50000000e-01] [8.45553334e-01 8.45553334e-01 2.50000000e-01] [1.54446666e-01 1.54446666e-01 2.50000000e-01] [1.54446666e-01 8.45553334e-01 2.50000000e-01] [8.45553334e-01 1.54446666e-01 2.50000000e-01] [7.45127017e-01 1.00000000e+00 2.50000000e-01] [2.54872983e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 7.45127017e-01 2.50000000e-01] [1.00000000e+00 2.54872983e-01 2.50000000e-01] [2.45127017e-01 5.00000000e-01 7.50000000e-01] [7.54872983e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.45127017e-01 7.50000000e-01] [5.00000000e-01 7.54872983e-01 7.50000000e-01] [2.54872983e-01 1.00000000e+00 7.50000000e-01] [7.45127017e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.54872983e-01 7.50000000e-01] [1.00000000e+00 7.45127017e-01 7.50000000e-01] [7.54872983e-01 5.00000000e-01 2.50000000e-01] [2.45127017e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 7.54872983e-01 2.50000000e-01] [5.00000000e-01 2.45127017e-01 2.50000000e-01] [9.03436390e-01 2.34029001e-01 9.79453711e-17] [9.65636103e-02 7.65970999e-01 9.79453711e-17] [7.65970999e-01 9.03436390e-01 9.79453711e-17] [2.34029001e-01 9.65636103e-02 9.79453711e-17] [9.65636103e-02 2.34029001e-01 5.00000000e-01] [9.03436390e-01 7.65970999e-01 5.00000000e-01] [2.34029001e-01 9.03436390e-01 5.00000000e-01] [7.65970999e-01 9.65636103e-02 5.00000000e-01] [4.03436390e-01 7.34029001e-01 5.00000000e-01] [5.96563610e-01 2.65970999e-01 5.00000000e-01] [2.65970999e-01 4.03436390e-01 5.00000000e-01] [7.34029001e-01 5.96563610e-01 5.00000000e-01] [5.96563610e-01 7.34029001e-01 9.79453711e-17] [4.03436390e-01 2.65970999e-01 9.79453711e-17] [7.34029001e-01 4.03436390e-01 9.79453711e-17] [2.65970999e-01 5.96563610e-01 9.79453711e-17] [3.34026171e-01 8.34026171e-01 7.17990868e-01] [6.65973829e-01 1.65973829e-01 7.17990868e-01] [1.65973829e-01 3.34026171e-01 7.17990868e-01] [8.34026171e-01 6.65973829e-01 7.17990868e-01] [6.65973829e-01 8.34026171e-01 7.82009132e-01] [3.34026171e-01 1.65973829e-01 7.82009132e-01] [8.34026171e-01 3.34026171e-01 7.82009132e-01] [1.65973829e-01 6.65973829e-01 7.82009132e-01] [8.34026171e-01 3.34026171e-01 2.17990868e-01] [1.65973829e-01 6.65973829e-01 2.17990868e-01] [6.65973829e-01 8.34026171e-01 2.17990868e-01] [3.34026171e-01 1.65973829e-01 2.17990868e-01] [1.65973829e-01 3.34026171e-01 2.82009132e-01] [8.34026171e-01 6.65973829e-01 2.82009132e-01] [3.34026171e-01 8.34026171e-01 2.82009132e-01] [6.65973829e-01 1.65973829e-01 2.82009132e-01] [6.02296532e-01 2.55931684e-01 3.19387942e-01] [3.97703468e-01 7.44068316e-01 3.19387942e-01] [7.44068316e-01 6.02296532e-01 3.19387942e-01] [2.55931684e-01 3.97703468e-01 3.19387942e-01] [3.97703468e-01 2.55931684e-01 1.80612058e-01] [6.02296532e-01 7.44068316e-01 1.80612058e-01] [2.55931684e-01 6.02296532e-01 1.80612058e-01] [7.44068316e-01 3.97703468e-01 1.80612058e-01] [1.02296532e-01 7.55931684e-01 8.19387942e-01] [8.97703468e-01 2.44068316e-01 8.19387942e-01] [2.44068316e-01 1.02296532e-01 8.19387942e-01] [7.55931684e-01 8.97703468e-01 8.19387942e-01] [8.97703468e-01 7.55931684e-01 6.80612058e-01] [1.02296532e-01 2.44068316e-01 6.80612058e-01] [7.55931684e-01 1.02296532e-01 6.80612058e-01] [2.44068316e-01 8.97703468e-01 6.80612058e-01] [3.97703468e-01 7.44068316e-01 6.80612058e-01] [6.02296532e-01 2.55931684e-01 6.80612058e-01] [2.55931684e-01 3.97703468e-01 6.80612058e-01] [7.44068316e-01 6.02296532e-01 6.80612058e-01] [6.02296532e-01 7.44068316e-01 8.19387942e-01] [3.97703468e-01 2.55931684e-01 8.19387942e-01] [7.44068316e-01 3.97703468e-01 8.19387942e-01] [2.55931684e-01 6.02296532e-01 8.19387942e-01] [8.97703468e-01 2.44068316e-01 1.80612058e-01] [1.02296532e-01 7.55931684e-01 1.80612058e-01] [7.55931684e-01 8.97703468e-01 1.80612058e-01] [2.44068316e-01 1.02296532e-01 1.80612058e-01] [1.02296532e-01 2.44068316e-01 3.19387942e-01] [8.97703468e-01 7.55931684e-01 3.19387942e-01] [2.44068316e-01 8.97703468e-01 3.19387942e-01] [7.55931684e-01 1.02296532e-01 3.19387942e-01]] cellpar = Cell([[14.468579259945535, 8.338189984185549e-37, 2.8338845943643084e-32], [-2.0681868794756543e-36, 14.468579259945537, 3.9544534273002934e-18], [3.4280910933698636e-32, 2.1977894069929138e-18, 8.926082102982717]]) forces = [[-2.79182071e-05 -2.79182071e-05 -2.46931933e-25] [ 2.79182071e-05 2.79182071e-05 1.50138961e-23] [ 2.79182071e-05 -2.79182071e-05 -2.46931933e-25] [-2.79182071e-05 2.79182071e-05 1.50138961e-23] [-2.79182071e-05 -2.79182071e-05 -2.46931933e-25] [ 2.79182071e-05 2.79182071e-05 1.50138961e-23] [ 2.79182071e-05 -2.79182071e-05 -2.46931933e-25] [-2.79182071e-05 2.79182071e-05 1.50138961e-23] [ 2.79182071e-05 2.79182071e-05 2.46931933e-25] [-2.79182071e-05 -2.79182071e-05 -1.50138961e-23] [-2.79182071e-05 2.79182071e-05 2.46931933e-25] [ 2.79182071e-05 -2.79182071e-05 -1.50138961e-23] [ 2.79182071e-05 2.79182071e-05 2.46931933e-25] [-2.79182071e-05 -2.79182071e-05 -1.50138961e-23] [-2.79182071e-05 2.79182071e-05 2.46931933e-25] [ 2.79182071e-05 -2.79182071e-05 -1.50138961e-23] [ 4.66403825e-06 2.68788574e-43 7.04143722e-30] [-4.66403825e-06 5.70684827e-29 -3.52071861e-30] [-1.71205448e-29 4.66403825e-06 1.27474137e-24] [-2.14006810e-29 -4.66403825e-06 -1.27474632e-24] [ 4.66403825e-06 2.68788574e-43 7.04143722e-30] [-4.66403825e-06 4.56547861e-29 -9.13520663e-39] [-2.28273931e-29 4.66403825e-06 1.27474665e-24] [-1.99739689e-29 -4.66403825e-06 -1.27476074e-24] [-4.66403825e-06 -4.56547861e-29 -1.40828744e-29] [ 4.66403825e-06 4.56547861e-29 7.04143722e-30] [ 1.71205448e-29 -4.66403825e-06 -1.27475017e-24] [ 3.28143775e-29 4.66403825e-06 1.27475017e-24] [-4.66403825e-06 -4.56547861e-29 -2.81657488e-29] [ 4.66403825e-06 4.56547861e-29 9.13520666e-39] [ 6.66693152e-43 -4.66403825e-06 -1.27476833e-24] [ 2.14006810e-29 4.66403825e-06 1.27474489e-24] [ 3.89586047e-05 -5.91698355e-06 -1.61718960e-24] [-3.89586047e-05 5.91698355e-06 1.61718960e-24] [ 5.91698355e-06 3.89586047e-05 1.06479002e-23] [-5.91698355e-06 -3.89586047e-05 -1.06479002e-23] [-3.89586047e-05 -5.91698355e-06 -1.61718960e-24] [ 3.89586047e-05 5.91698355e-06 1.61718608e-24] [-5.91698355e-06 3.89586047e-05 1.06479002e-23] [ 5.91698355e-06 -3.89586047e-05 -1.06478984e-23] [ 3.89586047e-05 -5.91698355e-06 -1.61718960e-24] [-3.89586047e-05 5.91698355e-06 1.61719312e-24] [ 5.91698355e-06 3.89586047e-05 1.06479037e-23] [-5.91698355e-06 -3.89586047e-05 -1.06478984e-23] [-3.89586047e-05 -5.91698355e-06 -1.61718960e-24] [ 3.89586047e-05 5.91698355e-06 1.61718960e-24] [-5.91698355e-06 3.89586047e-05 1.06479002e-23] [ 5.91698355e-06 -3.89586047e-05 -1.06479002e-23] [ 2.13291612e-05 2.13291612e-05 2.53860246e-06] [-2.13291612e-05 -2.13291612e-05 2.53860246e-06] [-2.13291612e-05 2.13291612e-05 2.53860246e-06] [ 2.13291612e-05 -2.13291612e-05 2.53860246e-06] [-2.13291612e-05 2.13291612e-05 -2.53860246e-06] [ 2.13291612e-05 -2.13291612e-05 -2.53860246e-06] [ 2.13291612e-05 2.13291612e-05 -2.53860246e-06] [-2.13291612e-05 -2.13291612e-05 -2.53860246e-06] [ 2.13291612e-05 2.13291612e-05 2.53860246e-06] [-2.13291612e-05 -2.13291612e-05 2.53860246e-06] [-2.13291612e-05 2.13291612e-05 2.53860246e-06] [ 2.13291612e-05 -2.13291612e-05 2.53860246e-06] [-2.13291612e-05 2.13291612e-05 -2.53860246e-06] [ 2.13291612e-05 -2.13291612e-05 -2.53860246e-06] [ 2.13291612e-05 2.13291612e-05 -2.53860246e-06] [-2.13291612e-05 -2.13291612e-05 -2.53860246e-06] [ 6.89240388e-05 -1.31452383e-05 -3.23850196e-07] [-6.89240388e-05 1.31452383e-05 -3.23850196e-07] [ 1.31452383e-05 6.89240388e-05 -3.23850196e-07] [-1.31452383e-05 -6.89240388e-05 -3.23850196e-07] [-6.89240388e-05 -1.31452383e-05 3.23850196e-07] [ 6.89240388e-05 1.31452383e-05 3.23850196e-07] [-1.31452383e-05 6.89240388e-05 3.23850196e-07] [ 1.31452383e-05 -6.89240388e-05 3.23850196e-07] [ 6.89240388e-05 -1.31452383e-05 -3.23850196e-07] [-6.89240388e-05 1.31452383e-05 -3.23850196e-07] [ 1.31452383e-05 6.89240388e-05 -3.23850196e-07] [-1.31452383e-05 -6.89240388e-05 -3.23850196e-07] [-6.89240388e-05 -1.31452383e-05 3.23850196e-07] [ 6.89240388e-05 1.31452383e-05 3.23850196e-07] [-1.31452383e-05 6.89240388e-05 3.23850196e-07] [ 1.31452383e-05 -6.89240388e-05 3.23850196e-07] [-6.89240388e-05 1.31452383e-05 3.23850196e-07] [ 6.89240388e-05 -1.31452383e-05 3.23850196e-07] [-1.31452383e-05 -6.89240388e-05 3.23850196e-07] [ 1.31452383e-05 6.89240388e-05 3.23850196e-07] [ 6.89240388e-05 1.31452383e-05 -3.23850196e-07] [-6.89240388e-05 -1.31452383e-05 -3.23850196e-07] [ 1.31452383e-05 -6.89240388e-05 -3.23850196e-07] [-1.31452383e-05 6.89240388e-05 -3.23850196e-07] [-6.89240388e-05 1.31452383e-05 3.23850196e-07] [ 6.89240388e-05 -1.31452383e-05 3.23850196e-07] [-1.31452383e-05 -6.89240388e-05 3.23850196e-07] [ 1.31452383e-05 6.89240388e-05 3.23850196e-07] [ 6.89240388e-05 1.31452383e-05 -3.23850196e-07] [-6.89240388e-05 -1.31452383e-05 -3.23850196e-07] [ 1.31452383e-05 -6.89240388e-05 -3.23850196e-07] [-1.31452383e-05 6.89240388e-05 -3.23850196e-07]] stress = [ 5.52428808e-07 5.52428808e-07 4.83796705e-07 1.29883300e-22 3.05410154e-33 -2.88478944e-49] energy per atom = -13.657894496751288 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0