element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 16:21:55 405.659770 953.1126 BFGS: 1 16:21:55 253.487305 481.0451 BFGS: 2 16:21:55 243.732733 462.3895 BFGS: 3 16:21:55 224.998986 415.9852 BFGS: 4 16:21:55 211.250349 384.3387 BFGS: 5 16:21:55 199.706683 358.2796 BFGS: 6 16:21:55 187.935285 331.2876 BFGS: 7 16:21:55 175.657084 302.2330 BFGS: 8 16:21:55 166.224405 281.4461 BFGS: 9 16:21:55 158.300419 264.6457 BFGS: 10 16:21:55 151.385753 250.3926 BFGS: 11 16:21:55 145.179771 237.8828 BFGS: 12 16:21:55 139.505984 226.6465 BFGS: 13 16:21:55 134.249996 216.3943 BFGS: 14 16:21:55 129.340122 206.9391 BFGS: 15 16:21:55 124.727145 198.1554 BFGS: 16 16:21:55 120.388506 189.9856 BFGS: 17 16:21:55 116.292263 182.3530 BFGS: 18 16:21:55 112.412113 175.1906 BFGS: 19 16:21:55 108.721888 168.4348 BFGS: 20 16:21:55 105.201256 162.0331 BFGS: 21 16:21:55 101.834763 155.9439 BFGS: 22 16:21:55 98.620146 150.1668 BFGS: 23 16:21:55 95.544989 144.6732 BFGS: 24 16:21:55 92.601311 139.4500 BFGS: 25 16:21:55 89.777160 134.4710 BFGS: 26 16:21:55 87.063204 129.7117 BFGS: 27 16:21:55 84.456164 125.1606 BFGS: 28 16:21:55 81.958485 120.8188 BFGS: 29 16:21:55 79.562020 116.6694 BFGS: 30 16:21:55 77.265889 112.7123 BFGS: 31 16:21:55 75.063681 108.9312 BFGS: 32 16:21:55 72.951858 105.3215 BFGS: 33 16:21:55 70.928924 101.8786 BFGS: 34 16:21:55 68.989304 98.5923 BFGS: 35 16:21:55 67.132696 95.4651 BFGS: 36 16:21:55 65.359831 92.4969 BFGS: 37 16:21:55 63.665075 89.6742 BFGS: 38 16:21:55 62.043454 86.9856 BFGS: 39 16:21:55 60.490537 84.4211 BFGS: 40 16:21:55 59.002297 81.9726 BFGS: 41 16:21:55 57.575254 79.6330 BFGS: 42 16:21:55 56.206303 77.3950 BFGS: 43 16:21:55 54.892391 75.2523 BFGS: 44 16:21:55 53.630697 73.1987 BFGS: 45 16:21:55 52.418396 71.2296 BFGS: 46 16:21:55 51.253232 69.3406 BFGS: 47 16:21:55 50.132820 67.5266 BFGS: 48 16:21:55 49.054750 65.7832 BFGS: 49 16:21:55 48.016065 64.1077 BFGS: 50 16:21:55 47.015291 62.4995 BFGS: 51 16:21:55 46.050268 60.9543 BFGS: 52 16:21:55 45.118983 59.4674 BFGS: 53 16:21:55 44.219096 58.0345 BFGS: 54 16:21:55 43.350483 56.6577 BFGS: 55 16:21:55 42.512176 55.3349 BFGS: 56 16:21:55 41.702072 54.0611 BFGS: 57 16:21:55 40.918115 52.8318 BFGS: 58 16:21:55 40.158436 51.6432 BFGS: 59 16:21:55 39.420755 50.4906 BFGS: 60 16:21:55 38.703315 49.3717 BFGS: 61 16:21:55 38.004062 48.2828 BFGS: 62 16:21:55 37.320972 47.2202 BFGS: 63 16:21:55 36.652140 46.1806 BFGS: 64 16:21:55 35.995712 45.1601 BFGS: 65 16:21:55 35.349893 44.1550 BFGS: 66 16:21:55 34.712948 43.1620 BFGS: 67 16:21:55 34.083190 42.1787 BFGS: 68 16:21:55 33.459112 41.2018 BFGS: 69 16:21:55 32.839231 40.2283 BFGS: 70 16:21:55 32.222139 39.2554 BFGS: 71 16:21:55 31.606526 38.2807 BFGS: 72 16:21:55 30.991142 37.3017 BFGS: 73 16:21:55 30.374752 36.3159 BFGS: 74 16:21:55 29.756088 35.3209 BFGS: 75 16:21:55 29.133813 34.3139 BFGS: 76 16:21:55 28.506490 33.2920 BFGS: 77 16:21:55 27.872561 32.2519 BFGS: 78 16:21:55 27.230310 31.1902 BFGS: 79 16:21:55 26.577928 30.1031 BFGS: 80 16:21:55 25.913446 28.9865 BFGS: 81 16:21:55 25.234785 27.8359 BFGS: 82 16:21:55 24.539804 26.6468 BFGS: 83 16:21:55 23.826402 25.4143 BFGS: 84 16:21:55 23.092584 24.1360 BFGS: 85 16:21:55 22.337154 22.8093 BFGS: 86 16:21:55 21.559218 21.4330 BFGS: 87 16:21:55 20.759050 20.0079 BFGS: 88 16:21:55 19.938196 18.5387 BFGS: 89 16:21:55 19.100148 17.0342 BFGS: 90 16:21:55 18.250856 15.5086 BFGS: 91 16:21:55 17.398706 13.9824 BFGS: 92 16:21:55 16.554163 12.4807 BFGS: 93 16:21:55 15.728875 11.0316 BFGS: 94 16:21:55 14.934336 9.6625 BFGS: 95 16:21:55 14.180427 8.3969 BFGS: 96 16:21:55 13.474253 7.2511 BFGS: 97 16:21:55 12.819615 6.2329 BFGS: 98 16:21:55 12.217158 5.3421 BFGS: 99 16:21:55 11.665027 4.5723 BFGS: 100 16:21:55 11.159722 3.9128 BFGS: 101 16:21:55 10.696893 3.3527 BFGS: 102 16:21:55 10.271961 3.1425 BFGS: 103 16:21:55 9.880460 2.9621 BFGS: 104 16:21:55 9.517404 2.8104 BFGS: 105 16:21:55 9.178965 2.6778 BFGS: 106 16:21:55 8.862086 2.5604 BFGS: 107 16:21:55 8.564192 2.4552 BFGS: 108 16:21:55 8.283130 2.3599 BFGS: 109 16:21:55 8.016879 2.2763 BFGS: 110 16:21:55 7.763795 2.1992 BFGS: 111 16:21:55 7.522641 2.1273 BFGS: 112 16:21:55 7.292386 2.0599 BFGS: 113 16:21:55 7.072180 1.9965 BFGS: 114 16:21:55 6.861298 1.9362 BFGS: 115 16:21:55 6.659077 1.8825 BFGS: 116 16:21:55 6.464614 1.8345 BFGS: 117 16:21:55 6.277358 1.7882 BFGS: 118 16:21:55 6.096941 1.7434 BFGS: 119 16:21:55 5.923049 1.6999 BFGS: 120 16:21:55 5.755407 1.6575 BFGS: 121 16:21:55 5.593778 1.6161 BFGS: 122 16:21:55 5.437953 1.5756 BFGS: 123 16:21:55 5.287746 1.5359 BFGS: 124 16:21:55 5.142992 1.4970 BFGS: 125 16:21:55 5.003542 1.4587 BFGS: 126 16:21:55 4.869259 1.4210 BFGS: 127 16:21:55 4.740018 1.3840 BFGS: 128 16:21:55 4.615705 1.3475 BFGS: 129 16:21:55 4.496211 1.3115 BFGS: 130 16:21:55 4.381434 1.2760 BFGS: 131 16:21:55 4.271277 1.2410 BFGS: 132 16:21:55 4.165389 1.2068 BFGS: 133 16:21:55 4.063497 1.1729 BFGS: 134 16:21:55 3.965520 1.1395 BFGS: 135 16:21:55 3.871380 1.1066 BFGS: 136 16:21:55 3.781002 1.0740 BFGS: 137 16:21:55 3.694290 1.0423 BFGS: 138 16:21:55 3.610995 1.0118 BFGS: 139 16:21:55 3.530991 0.9817 BFGS: 140 16:21:55 3.454201 0.9523 BFGS: 141 16:21:55 3.380217 0.9252 BFGS: 142 16:21:55 3.308686 0.9020 BFGS: 143 16:21:55 3.239277 0.8808 BFGS: 144 16:21:55 3.171920 0.8598 BFGS: 145 16:21:55 3.106557 0.8390 BFGS: 146 16:21:55 3.043132 0.8184 BFGS: 147 16:21:55 2.981588 0.7980 BFGS: 148 16:21:55 2.921871 0.7778 BFGS: 149 16:21:55 2.863926 0.7578 BFGS: 150 16:21:55 2.807700 0.7379 BFGS: 151 16:21:55 2.753141 0.7183 BFGS: 152 16:21:55 2.700196 0.6988 BFGS: 153 16:21:55 2.648816 0.6795 BFGS: 154 16:21:55 2.599241 0.6605 BFGS: 155 16:21:55 2.551413 0.6417 BFGS: 156 16:21:55 2.505250 0.6233 BFGS: 157 16:21:55 2.460512 0.6050 BFGS: 158 16:21:55 2.417031 0.5885 BFGS: 159 16:21:55 2.374507 0.5736 BFGS: 160 16:21:55 2.332842 0.5589 BFGS: 161 16:21:55 2.291990 0.5443 BFGS: 162 16:21:55 2.251816 0.5299 BFGS: 163 16:21:55 2.212227 0.5156 BFGS: 164 16:21:55 2.173185 0.5015 BFGS: 165 16:21:55 2.134653 0.4875 BFGS: 166 16:21:55 2.096597 0.4737 BFGS: 167 16:21:55 2.058987 0.4600 BFGS: 168 16:21:55 2.021793 0.4465 BFGS: 169 16:21:55 1.984987 0.4367 BFGS: 170 16:21:55 1.948573 0.4339 BFGS: 171 16:21:55 1.912565 0.4308 BFGS: 172 16:21:55 1.876947 0.4275 BFGS: 173 16:21:55 1.841708 0.4239 BFGS: 174 16:21:55 1.806836 0.4201 BFGS: 175 16:21:55 1.772326 0.4160 BFGS: 176 16:21:55 1.738171 0.4116 BFGS: 177 16:21:55 1.704370 0.4070 BFGS: 178 16:21:55 1.670924 0.4021 BFGS: 179 16:21:55 1.637836 0.3970 BFGS: 180 16:21:55 1.605111 0.3917 BFGS: 181 16:21:55 1.572758 0.3861 BFGS: 182 16:21:55 1.540787 0.3803 BFGS: 183 16:21:55 1.509211 0.3743 BFGS: 184 16:21:55 1.477853 0.3681 BFGS: 185 16:21:55 1.446488 0.3617 BFGS: 186 16:21:55 1.415140 0.3551 BFGS: 187 16:21:55 1.383840 0.3483 BFGS: 188 16:21:55 1.352614 0.3413 BFGS: 189 16:21:55 1.321497 0.3342 BFGS: 190 16:21:55 1.290519 0.3269 BFGS: 191 16:21:55 1.259645 0.3208 BFGS: 192 16:21:55 1.228771 0.3147 BFGS: 193 16:21:55 1.197932 0.3085 BFGS: 194 16:21:55 1.167169 0.3022 BFGS: 195 16:21:55 1.136526 0.2958 BFGS: 196 16:21:55 1.106043 0.2893 BFGS: 197 16:21:55 1.075767 0.2827 BFGS: 198 16:21:55 1.045740 0.2760 BFGS: 199 16:21:55 1.016007 0.2693 BFGS: 200 16:21:55 0.986614 0.2625 BFGS: 201 16:21:55 0.957606 0.2558 BFGS: 202 16:21:55 0.929028 0.2489 BFGS: 203 16:21:55 0.900926 0.2421 BFGS: 204 16:21:55 0.873344 0.2353 BFGS: 205 16:21:55 0.846328 0.2284 BFGS: 206 16:21:55 0.819923 0.2216 BFGS: 207 16:21:55 0.794171 0.2149 BFGS: 208 16:21:55 0.769118 0.2081 BFGS: 209 16:21:55 0.744804 0.2014 BFGS: 210 16:21:55 0.721273 0.1948 BFGS: 211 16:21:55 0.698564 0.1882 BFGS: 212 16:21:55 0.676718 0.1817 BFGS: 213 16:21:55 0.655772 0.1753 BFGS: 214 16:21:55 0.635766 0.1689 BFGS: 215 16:21:55 0.616733 0.1627 BFGS: 216 16:21:55 0.598708 0.1565 BFGS: 217 16:21:55 0.581724 0.1504 BFGS: 218 16:21:55 0.565810 0.1445 BFGS: 219 16:21:55 0.550995 0.1386 BFGS: 220 16:21:55 0.537304 0.1329 BFGS: 221 16:21:55 0.524760 0.1272 BFGS: 222 16:21:55 0.513367 0.1223 BFGS: 223 16:21:55 0.503088 0.1235 BFGS: 224 16:21:55 0.493927 0.1245 BFGS: 225 16:21:55 0.485881 0.1256 BFGS: 226 16:21:55 0.478805 0.1272 BFGS: 227 16:21:55 0.472615 0.1287 BFGS: 228 16:21:55 0.467321 0.1322 BFGS: 229 16:21:55 0.462893 0.1521 BFGS: 230 16:21:56 0.459280 0.1722 BFGS: 231 16:21:56 0.456407 0.1923 BFGS: 232 16:21:56 0.454150 0.2123 BFGS: 233 16:21:56 0.452318 0.2315 BFGS: 234 16:21:56 0.450628 0.2497 BFGS: 235 16:21:56 0.448751 0.2661 BFGS: 236 16:21:56 0.446445 0.2804 BFGS: 237 16:21:56 0.443605 0.2928 BFGS: 238 16:21:56 0.440230 0.3033 BFGS: 239 16:21:56 0.436360 0.3122 BFGS: 240 16:21:56 0.432050 0.3198 BFGS: 241 16:21:56 0.427355 0.3263 BFGS: 242 16:21:56 0.422323 0.3317 BFGS: 243 16:21:56 0.416998 0.3362 BFGS: 244 16:21:56 0.411416 0.3400 BFGS: 245 16:21:56 0.405609 0.3430 BFGS: 246 16:21:56 0.399604 0.3455 BFGS: 247 16:21:56 0.393426 0.3474 BFGS: 248 16:21:56 0.387096 0.3487 BFGS: 249 16:21:56 0.380634 0.3496 BFGS: 250 16:21:56 0.374057 0.3501 BFGS: 251 16:21:56 0.367382 0.3502 BFGS: 252 16:21:56 0.360623 0.3499 BFGS: 253 16:21:56 0.353794 0.3493 BFGS: 254 16:21:56 0.346909 0.3484 BFGS: 255 16:21:56 0.339978 0.3472 BFGS: 256 16:21:56 0.333014 0.3457 BFGS: 257 16:21:56 0.326027 0.3440 BFGS: 258 16:21:56 0.319026 0.3421 BFGS: 259 16:21:56 0.312020 0.3400 BFGS: 260 16:21:56 0.305019 0.3377 BFGS: 261 16:21:56 0.298029 0.3352 BFGS: 262 16:21:56 0.291058 0.3325 BFGS: 263 16:21:56 0.284113 0.3297 BFGS: 264 16:21:56 0.277199 0.3268 BFGS: 265 16:21:56 0.270323 0.3238 BFGS: 266 16:21:56 0.263489 0.3206 BFGS: 267 16:21:56 0.256704 0.3173 BFGS: 268 16:21:56 0.249970 0.3139 BFGS: 269 16:21:56 0.243292 0.3105 BFGS: 270 16:21:56 0.236673 0.3069 BFGS: 271 16:21:56 0.230118 0.3033 BFGS: 272 16:21:56 0.223629 0.2996 BFGS: 273 16:21:56 0.217209 0.2958 BFGS: 274 16:21:56 0.210861 0.2920 BFGS: 275 16:21:56 0.204587 0.2881 BFGS: 276 16:21:56 0.198389 0.2841 BFGS: 277 16:21:56 0.192270 0.2801 BFGS: 278 16:21:56 0.186231 0.2761 BFGS: 279 16:21:56 0.180274 0.2720 BFGS: 280 16:21:56 0.174400 0.2679 BFGS: 281 16:21:56 0.168612 0.2637 BFGS: 282 16:21:56 0.162909 0.2595 BFGS: 283 16:21:56 0.157295 0.2553 BFGS: 284 16:21:56 0.151769 0.2510 BFGS: 285 16:21:56 0.146332 0.2467 BFGS: 286 16:21:56 0.140987 0.2424 BFGS: 287 16:21:56 0.135732 0.2381 BFGS: 288 16:21:56 0.130571 0.2337 BFGS: 289 16:21:56 0.125502 0.2293 BFGS: 290 16:21:56 0.120527 0.2249 BFGS: 291 16:21:56 0.115647 0.2205 BFGS: 292 16:21:56 0.110862 0.2160 BFGS: 293 16:21:56 0.106173 0.2115 BFGS: 294 16:21:56 0.101580 0.2071 BFGS: 295 16:21:56 0.097084 0.2026 BFGS: 296 16:21:56 0.092685 0.1981 BFGS: 297 16:21:56 0.088384 0.1935 BFGS: 298 16:21:56 0.084182 0.1890 BFGS: 299 16:21:56 0.080077 0.1844 BFGS: 300 16:21:56 0.076072 0.1799 BFGS: 301 16:21:56 0.072166 0.1753 BFGS: 302 16:21:56 0.068360 0.1707 BFGS: 303 16:21:56 0.064654 0.1661 BFGS: 304 16:21:56 0.061048 0.1615 BFGS: 305 16:21:56 0.057543 0.1569 BFGS: 306 16:21:56 0.054138 0.1523 BFGS: 307 16:21:56 0.050835 0.1477 BFGS: 308 16:21:56 0.047633 0.1431 BFGS: 309 16:21:56 0.044533 0.1384 BFGS: 310 16:21:56 0.041535 0.1338 BFGS: 311 16:21:56 0.038639 0.1291 BFGS: 312 16:21:56 0.035845 0.1245 BFGS: 313 16:21:56 0.033154 0.1198 BFGS: 314 16:21:56 0.030566 0.1152 BFGS: 315 16:21:56 0.028081 0.1105 BFGS: 316 16:21:56 0.025699 0.1058 BFGS: 317 16:21:56 0.023421 0.1011 BFGS: 318 16:21:56 0.021247 0.0965 BFGS: 319 16:21:56 0.019177 0.0918 BFGS: 320 16:21:56 0.017210 0.0871 BFGS: 321 16:21:56 0.015349 0.0824 BFGS: 322 16:21:56 0.013592 0.0777 BFGS: 323 16:21:56 0.011940 0.0730 BFGS: 324 16:21:56 0.010393 0.0682 BFGS: 325 16:21:56 0.008951 0.0635 BFGS: 326 16:21:56 0.007616 0.0588 BFGS: 327 16:21:56 0.006386 0.0540 BFGS: 328 16:21:56 0.005263 0.0493 BFGS: 329 16:21:56 0.004247 0.0445 BFGS: 330 16:21:56 0.003338 0.0397 BFGS: 331 16:21:56 0.002536 0.0349 BFGS: 332 16:21:56 0.001843 0.0301 BFGS: 333 16:21:56 0.001260 0.0253 BFGS: 334 16:21:56 0.000786 0.0204 BFGS: 335 16:21:56 0.000422 0.0150 BFGS: 336 16:21:56 0.000170 0.0095 BFGS: 337 16:21:56 0.000031 0.0040 BFGS: 338 16:21:56 0.000000 0.0000 BFGS: 339 16:21:56 0.000000 0.0000 BFGS: 340 16:21:56 0.000000 0.0000 Minimization converged after 340 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[3.04117938e-01 1.28960740e-33 9.20420127e-01] [6.95882062e-01 1.47383702e-32 7.95798732e-02] [8.04117938e-01 5.00000000e-01 9.20420127e-01] [1.95882062e-01 5.00000000e-01 7.95798732e-02]] cellpar = Cell([[29.64945388602834, -2.2450622509787818e-17, 6.050001488714157], [-5.1064805585902385e-17, 16.726342791149044, -2.9316576158877677e-16], [-14.34209611088767, -1.677837349060579e-16, 7.671801957895891]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 16:21:57 463.458410 947.3864 BFGS: 1 16:21:57 311.396499 474.5955 BFGS: 2 16:21:57 299.905871 459.2186 BFGS: 3 16:21:57 285.311398 430.8621 BFGS: 4 16:21:57 270.894026 402.2247 BFGS: 5 16:21:57 257.393215 375.4829 BFGS: 6 16:21:57 246.252630 355.2645 BFGS: 7 16:21:57 236.154037 337.4332 BFGS: 8 16:21:57 226.751504 321.1227 BFGS: 9 16:21:57 217.901501 305.9723 BFGS: 10 16:21:57 209.526587 291.7916 BFGS: 11 16:21:57 201.629128 278.5693 BFGS: 12 16:21:57 194.133017 266.1191 BFGS: 13 16:21:57 187.028101 254.4182 BFGS: 14 16:21:57 180.364978 243.5443 BFGS: 15 16:21:57 174.104765 233.4203 BFGS: 16 16:21:57 168.209756 223.9533 BFGS: 17 16:21:57 162.641102 215.0693 BFGS: 18 16:21:57 157.388066 206.7455 BFGS: 19 16:21:57 152.426969 198.9404 BFGS: 20 16:21:57 147.738650 191.6210 BFGS: 21 16:21:57 143.305185 184.7579 BFGS: 22 16:21:57 139.108439 178.3120 BFGS: 23 16:21:57 135.129160 172.2439 BFGS: 24 16:21:57 131.350490 166.5252 BFGS: 25 16:21:57 127.765736 161.1431 BFGS: 26 16:21:57 124.360707 156.0701 BFGS: 27 16:21:57 121.129034 151.2904 BFGS: 28 16:21:57 118.062727 146.7803 BFGS: 29 16:21:57 115.155075 142.5244 BFGS: 30 16:21:57 112.408142 138.5257 BFGS: 31 16:21:57 109.813187 134.7641 BFGS: 32 16:21:57 107.361601 131.2197 BFGS: 33 16:21:57 105.044816 127.8723 BFGS: 34 16:21:57 102.854364 124.7031 BFGS: 35 16:21:57 100.781590 121.6940 BFGS: 36 16:21:57 98.817289 118.8280 BFGS: 37 16:21:57 96.951928 116.0876 BFGS: 38 16:21:57 95.175344 113.4561 BFGS: 39 16:21:57 93.479795 110.9233 BFGS: 40 16:21:57 91.853782 108.4711 BFGS: 41 16:21:57 90.286495 106.0831 BFGS: 42 16:21:57 88.767962 103.7456 BFGS: 43 16:21:57 87.290070 101.4501 BFGS: 44 16:21:57 85.846753 99.1910 BFGS: 45 16:21:57 84.433122 96.9643 BFGS: 46 16:21:57 83.043127 94.7607 BFGS: 47 16:21:57 81.672080 92.5734 BFGS: 48 16:21:57 80.315807 90.3954 BFGS: 49 16:21:57 78.971126 88.2214 BFGS: 50 16:21:57 77.635564 86.0477 BFGS: 51 16:21:57 76.308240 83.8749 BFGS: 52 16:21:57 74.987777 81.7018 BFGS: 53 16:21:57 73.673513 79.5298 BFGS: 54 16:21:57 72.365170 77.3601 BFGS: 55 16:21:57 71.063745 75.1953 BFGS: 56 16:21:57 69.771111 73.0433 BFGS: 57 16:21:57 68.487074 70.9050 BFGS: 58 16:21:57 67.209004 68.7748 BFGS: 59 16:21:57 65.933970 66.6479 BFGS: 60 16:21:57 64.659457 64.5206 BFGS: 61 16:21:57 63.381656 62.3860 BFGS: 62 16:21:57 62.097992 60.2393 BFGS: 63 16:21:57 60.803613 58.0713 BFGS: 64 16:21:57 59.493777 55.8737 BFGS: 65 16:21:57 58.162718 53.6357 BFGS: 66 16:21:57 56.802690 51.3434 BFGS: 67 16:21:57 55.404555 48.9804 BFGS: 68 16:21:57 53.957641 46.5284 BFGS: 69 16:21:57 52.449811 43.9670 BFGS: 70 16:21:57 50.868025 41.2759 BFGS: 71 16:21:57 49.199806 38.4376 BFGS: 72 16:21:57 47.436167 35.4448 BFGS: 73 16:21:57 45.576208 32.3088 BFGS: 74 16:21:57 43.632238 29.0709 BFGS: 75 16:21:57 41.633688 25.8056 BFGS: 76 16:21:57 39.624626 22.6125 BFGS: 77 16:21:57 37.653970 19.5965 BFGS: 78 16:21:57 35.764041 16.8412 BFGS: 79 16:21:57 33.980920 14.9982 BFGS: 80 16:21:57 32.391302 13.4535 BFGS: 81 16:21:57 31.005815 12.1935 BFGS: 82 16:21:57 29.783332 11.1557 BFGS: 83 16:21:57 28.691866 10.2880 BFGS: 84 16:21:57 27.706417 9.5565 BFGS: 85 16:21:57 26.808034 8.9313 BFGS: 86 16:21:57 25.981626 8.3894 BFGS: 87 16:21:57 25.215684 7.9142 BFGS: 88 16:21:57 24.501198 7.4961 BFGS: 89 16:21:57 23.830731 7.1233 BFGS: 90 16:21:57 23.198459 6.7876 BFGS: 91 16:21:58 22.599875 6.4827 BFGS: 92 16:21:58 22.031067 6.2166 BFGS: 93 16:21:58 21.488230 5.9744 BFGS: 94 16:21:58 20.968784 5.7508 BFGS: 95 16:21:58 20.470632 5.5434 BFGS: 96 16:21:58 19.992009 5.3498 BFGS: 97 16:21:58 19.531416 5.1684 BFGS: 98 16:21:58 19.087571 4.9977 BFGS: 99 16:21:58 18.659269 4.8381 BFGS: 100 16:21:58 18.245134 4.6875 BFGS: 101 16:21:58 17.844279 4.5456 BFGS: 102 16:21:58 17.455672 4.4162 BFGS: 103 16:21:58 17.078690 4.2926 BFGS: 104 16:21:58 16.712771 4.1744 BFGS: 105 16:21:58 16.357418 4.0609 BFGS: 106 16:21:58 16.012187 3.9518 BFGS: 107 16:21:58 15.676678 3.8466 BFGS: 108 16:21:58 15.350532 3.7450 BFGS: 109 16:21:58 15.033426 3.6468 BFGS: 110 16:21:58 14.724990 3.5553 BFGS: 111 16:21:58 14.424656 3.4672 BFGS: 112 16:21:58 14.132153 3.3816 BFGS: 113 16:21:58 13.847306 3.2985 BFGS: 114 16:21:58 13.569904 3.2176 BFGS: 115 16:21:58 13.299752 3.1388 BFGS: 116 16:21:58 13.036669 3.0620 BFGS: 117 16:21:58 12.780431 2.9876 BFGS: 118 16:21:58 12.530875 2.9151 BFGS: 119 16:21:58 12.287860 2.8442 BFGS: 120 16:21:58 12.051241 2.7750 BFGS: 121 16:21:58 11.820883 2.7072 BFGS: 122 16:21:58 11.596657 2.6408 BFGS: 123 16:21:58 11.378442 2.5757 BFGS: 124 16:21:58 11.166122 2.5120 BFGS: 125 16:21:58 10.959500 2.4508 BFGS: 126 16:21:58 10.758354 2.3933 BFGS: 127 16:21:58 10.562391 2.3383 BFGS: 128 16:21:58 10.371511 2.2853 BFGS: 129 16:21:58 10.185438 2.2348 BFGS: 130 16:21:58 10.004003 2.1852 BFGS: 131 16:21:58 9.827023 2.1367 BFGS: 132 16:21:58 9.654171 2.0905 BFGS: 133 16:21:58 9.485236 2.0506 BFGS: 134 16:21:58 9.319870 2.0135 BFGS: 135 16:21:58 9.157961 1.9771 BFGS: 136 16:21:58 8.999447 1.9413 BFGS: 137 16:21:58 8.844268 1.9062 BFGS: 138 16:21:58 8.692300 1.8717 BFGS: 139 16:21:58 8.543428 1.8377 BFGS: 140 16:21:58 8.397600 1.8044 BFGS: 141 16:21:58 8.254767 1.7715 BFGS: 142 16:21:58 8.114881 1.7391 BFGS: 143 16:21:58 7.977896 1.7073 BFGS: 144 16:21:58 7.843767 1.6759 BFGS: 145 16:21:58 7.712448 1.6450 BFGS: 146 16:21:58 7.583778 1.6175 BFGS: 147 16:21:58 7.457523 1.5909 BFGS: 148 16:21:58 7.333647 1.5645 BFGS: 149 16:21:58 7.212115 1.5385 BFGS: 150 16:21:58 7.092895 1.5127 BFGS: 151 16:21:58 6.975954 1.4873 BFGS: 152 16:21:58 6.861252 1.4623 BFGS: 153 16:21:58 6.748617 1.4403 BFGS: 154 16:21:58 6.637959 1.4190 BFGS: 155 16:21:58 6.529245 1.3980 BFGS: 156 16:21:58 6.422445 1.3772 BFGS: 157 16:21:58 6.317528 1.3567 BFGS: 158 16:21:58 6.214466 1.3364 BFGS: 159 16:21:58 6.113230 1.3163 BFGS: 160 16:21:58 6.013793 1.2965 BFGS: 161 16:21:58 5.916128 1.2769 BFGS: 162 16:21:58 5.820209 1.2574 BFGS: 163 16:21:58 5.726009 1.2382 BFGS: 164 16:21:58 5.633504 1.2191 BFGS: 165 16:21:58 5.542670 1.2002 BFGS: 166 16:21:58 5.453483 1.1815 BFGS: 167 16:21:58 5.365839 1.1634 BFGS: 168 16:21:58 5.279601 1.1455 BFGS: 169 16:21:58 5.194748 1.1277 BFGS: 170 16:21:58 5.111262 1.1101 BFGS: 171 16:21:58 5.029123 1.0927 BFGS: 172 16:21:58 4.948312 1.0753 BFGS: 173 16:21:58 4.868810 1.0581 BFGS: 174 16:21:58 4.790601 1.0410 BFGS: 175 16:21:58 4.713667 1.0241 BFGS: 176 16:21:58 4.637992 1.0072 BFGS: 177 16:21:58 4.563512 0.9935 BFGS: 178 16:21:58 4.490087 0.9808 BFGS: 179 16:21:58 4.417694 0.9681 BFGS: 180 16:21:58 4.346322 0.9555 BFGS: 181 16:21:58 4.275958 0.9429 BFGS: 182 16:21:58 4.206594 0.9303 BFGS: 183 16:21:58 4.138217 0.9178 BFGS: 184 16:21:58 4.070818 0.9053 BFGS: 185 16:21:58 4.004386 0.8929 BFGS: 186 16:21:58 3.938862 0.8827 BFGS: 187 16:21:58 3.874173 0.8726 BFGS: 188 16:21:58 3.810310 0.8625 BFGS: 189 16:21:58 3.747266 0.8525 BFGS: 190 16:21:58 3.685032 0.8425 BFGS: 191 16:21:58 3.623600 0.8325 BFGS: 192 16:21:58 3.562965 0.8225 BFGS: 193 16:21:58 3.503117 0.8126 BFGS: 194 16:21:58 3.444052 0.8027 BFGS: 195 16:21:58 3.385762 0.7928 BFGS: 196 16:21:58 3.328241 0.7830 BFGS: 197 16:21:58 3.271483 0.7731 BFGS: 198 16:21:58 3.215483 0.7633 BFGS: 199 16:21:58 3.160236 0.7536 BFGS: 200 16:21:58 3.105735 0.7438 BFGS: 201 16:21:58 3.051977 0.7341 BFGS: 202 16:21:58 2.998956 0.7244 BFGS: 203 16:21:58 2.946668 0.7147 BFGS: 204 16:21:58 2.895110 0.7051 BFGS: 205 16:21:58 2.844276 0.6955 BFGS: 206 16:21:58 2.794163 0.6859 BFGS: 207 16:21:58 2.744767 0.6764 BFGS: 208 16:21:58 2.696086 0.6669 BFGS: 209 16:21:58 2.648115 0.6574 BFGS: 210 16:21:58 2.600851 0.6480 BFGS: 211 16:21:58 2.554293 0.6386 BFGS: 212 16:21:58 2.508436 0.6292 BFGS: 213 16:21:58 2.463279 0.6199 BFGS: 214 16:21:58 2.418819 0.6107 BFGS: 215 16:21:58 2.375053 0.6014 BFGS: 216 16:21:58 2.331980 0.5922 BFGS: 217 16:21:58 2.289598 0.5831 BFGS: 218 16:21:58 2.247904 0.5740 BFGS: 219 16:21:58 2.206897 0.5649 BFGS: 220 16:21:58 2.166574 0.5559 BFGS: 221 16:21:58 2.126936 0.5470 BFGS: 222 16:21:58 2.087979 0.5380 BFGS: 223 16:21:58 2.049703 0.5292 BFGS: 224 16:21:58 2.012106 0.5204 BFGS: 225 16:21:58 1.975187 0.5116 BFGS: 226 16:21:58 1.938945 0.5029 BFGS: 227 16:21:58 1.903378 0.4942 BFGS: 228 16:21:58 1.868487 0.4856 BFGS: 229 16:21:58 1.834268 0.4771 BFGS: 230 16:21:58 1.800723 0.4686 BFGS: 231 16:21:58 1.767850 0.4602 BFGS: 232 16:21:58 1.735647 0.4518 BFGS: 233 16:21:58 1.704114 0.4435 BFGS: 234 16:21:58 1.673251 0.4352 BFGS: 235 16:21:58 1.643056 0.4270 BFGS: 236 16:21:58 1.613529 0.4188 BFGS: 237 16:21:58 1.584669 0.4108 BFGS: 238 16:21:58 1.556476 0.4027 BFGS: 239 16:21:58 1.528947 0.3948 BFGS: 240 16:21:58 1.502084 0.3869 BFGS: 241 16:21:58 1.475866 0.3791 BFGS: 242 16:21:58 1.450161 0.3715 BFGS: 243 16:21:58 1.424942 0.3640 BFGS: 244 16:21:58 1.400164 0.3566 BFGS: 245 16:21:58 1.375748 0.3494 BFGS: 246 16:21:58 1.351693 0.3422 BFGS: 247 16:21:58 1.328002 0.3351 BFGS: 248 16:21:58 1.304675 0.3280 BFGS: 249 16:21:58 1.281713 0.3210 BFGS: 250 16:21:58 1.259117 0.3142 BFGS: 251 16:21:58 1.236791 0.3092 BFGS: 252 16:21:58 1.214672 0.3043 BFGS: 253 16:21:58 1.192764 0.2994 BFGS: 254 16:21:58 1.171070 0.2945 BFGS: 255 16:21:58 1.149591 0.2896 BFGS: 256 16:21:58 1.128331 0.2849 BFGS: 257 16:21:58 1.107293 0.2801 BFGS: 258 16:21:58 1.086479 0.2754 BFGS: 259 16:21:58 1.065891 0.2707 BFGS: 260 16:21:58 1.045533 0.2661 BFGS: 261 16:21:58 1.025399 0.2621 BFGS: 262 16:21:58 1.005442 0.2588 BFGS: 263 16:21:58 0.985651 0.2556 BFGS: 264 16:21:58 0.966030 0.2523 BFGS: 265 16:21:58 0.946581 0.2491 BFGS: 266 16:21:58 0.927308 0.2460 BFGS: 267 16:21:58 0.908212 0.2428 BFGS: 268 16:21:58 0.889296 0.2397 BFGS: 269 16:21:58 0.870562 0.2366 BFGS: 270 16:21:58 0.852014 0.2336 BFGS: 271 16:21:58 0.833652 0.2305 BFGS: 272 16:21:58 0.815481 0.2275 BFGS: 273 16:21:58 0.797501 0.2245 BFGS: 274 16:21:58 0.779715 0.2215 BFGS: 275 16:21:58 0.762125 0.2186 BFGS: 276 16:21:58 0.744733 0.2157 BFGS: 277 16:21:58 0.727541 0.2128 BFGS: 278 16:21:58 0.710552 0.2099 BFGS: 279 16:21:58 0.693766 0.2071 BFGS: 280 16:21:58 0.677187 0.2043 BFGS: 281 16:21:58 0.660815 0.2015 BFGS: 282 16:21:58 0.644653 0.1987 BFGS: 283 16:21:58 0.628703 0.1960 BFGS: 284 16:21:58 0.612965 0.1933 BFGS: 285 16:21:58 0.597442 0.1906 BFGS: 286 16:21:58 0.582136 0.1879 BFGS: 287 16:21:58 0.567047 0.1852 BFGS: 288 16:21:58 0.552177 0.1826 BFGS: 289 16:21:58 0.537529 0.1800 BFGS: 290 16:21:58 0.523103 0.1774 BFGS: 291 16:21:58 0.508901 0.1748 BFGS: 292 16:21:58 0.494923 0.1723 BFGS: 293 16:21:58 0.481173 0.1697 BFGS: 294 16:21:58 0.467650 0.1672 BFGS: 295 16:21:58 0.454356 0.1652 BFGS: 296 16:21:58 0.441292 0.1639 BFGS: 297 16:21:58 0.428460 0.1627 BFGS: 298 16:21:58 0.415861 0.1614 BFGS: 299 16:21:58 0.403495 0.1602 BFGS: 300 16:21:58 0.391365 0.1589 BFGS: 301 16:21:58 0.379470 0.1576 BFGS: 302 16:21:58 0.367812 0.1564 BFGS: 303 16:21:58 0.356393 0.1551 BFGS: 304 16:21:58 0.345212 0.1538 BFGS: 305 16:21:58 0.334272 0.1524 BFGS: 306 16:21:58 0.323573 0.1511 BFGS: 307 16:21:58 0.313115 0.1498 BFGS: 308 16:21:58 0.302900 0.1484 BFGS: 309 16:21:58 0.292929 0.1470 BFGS: 310 16:21:58 0.283203 0.1456 BFGS: 311 16:21:58 0.273722 0.1442 BFGS: 312 16:21:58 0.264487 0.1428 BFGS: 313 16:21:58 0.255498 0.1414 BFGS: 314 16:21:58 0.246758 0.1400 BFGS: 315 16:21:58 0.238266 0.1385 BFGS: 316 16:21:58 0.230023 0.1371 BFGS: 317 16:21:58 0.222031 0.1356 BFGS: 318 16:21:58 0.214288 0.1341 BFGS: 319 16:21:58 0.206797 0.1326 BFGS: 320 16:21:58 0.199558 0.1311 BFGS: 321 16:21:58 0.192571 0.1295 BFGS: 322 16:21:58 0.185838 0.1280 BFGS: 323 16:21:58 0.179358 0.1264 BFGS: 324 16:21:58 0.173132 0.1249 BFGS: 325 16:21:58 0.167161 0.1233 BFGS: 326 16:21:58 0.161445 0.1217 BFGS: 327 16:21:58 0.155985 0.1200 BFGS: 328 16:21:58 0.150782 0.1184 BFGS: 329 16:21:58 0.145835 0.1167 BFGS: 330 16:21:58 0.141146 0.1151 BFGS: 331 16:21:58 0.136713 0.1134 BFGS: 332 16:21:58 0.132539 0.1117 BFGS: 333 16:21:58 0.128589 0.1102 BFGS: 334 16:21:59 0.124791 0.1088 BFGS: 335 16:21:59 0.121144 0.1074 BFGS: 336 16:21:59 0.117646 0.1059 BFGS: 337 16:21:59 0.114299 0.1045 BFGS: 338 16:21:59 0.111077 0.1031 BFGS: 339 16:21:59 0.107906 0.1018 BFGS: 340 16:21:59 0.104784 0.1005 BFGS: 341 16:21:59 0.101710 0.0991 BFGS: 342 16:21:59 0.098685 0.0978 BFGS: 343 16:21:59 0.095709 0.0965 BFGS: 344 16:21:59 0.092784 0.0952 BFGS: 345 16:21:59 0.089909 0.0939 BFGS: 346 16:21:59 0.087086 0.0925 BFGS: 347 16:21:59 0.084315 0.0912 BFGS: 348 16:21:59 0.081596 0.0899 BFGS: 349 16:21:59 0.078930 0.0886 BFGS: 350 16:21:59 0.076318 0.0873 BFGS: 351 16:21:59 0.073760 0.0860 BFGS: 352 16:21:59 0.071257 0.0847 BFGS: 353 16:21:59 0.068809 0.0834 BFGS: 354 16:21:59 0.066418 0.0821 BFGS: 355 16:21:59 0.064083 0.0809 BFGS: 356 16:21:59 0.061806 0.0796 BFGS: 357 16:21:59 0.059588 0.0783 BFGS: 358 16:21:59 0.057428 0.0770 BFGS: 359 16:21:59 0.055328 0.0758 BFGS: 360 16:21:59 0.053288 0.0745 BFGS: 361 16:21:59 0.051309 0.0732 BFGS: 362 16:21:59 0.049391 0.0720 BFGS: 363 16:21:59 0.047536 0.0707 BFGS: 364 16:21:59 0.045744 0.0695 BFGS: 365 16:21:59 0.044016 0.0682 BFGS: 366 16:21:59 0.042353 0.0670 BFGS: 367 16:21:59 0.040755 0.0657 BFGS: 368 16:21:59 0.039223 0.0645 BFGS: 369 16:21:59 0.037758 0.0633 BFGS: 370 16:21:59 0.036360 0.0620 BFGS: 371 16:21:59 0.035030 0.0608 BFGS: 372 16:21:59 0.033770 0.0596 BFGS: 373 16:21:59 0.032579 0.0583 BFGS: 374 16:21:59 0.031447 0.0573 BFGS: 375 16:21:59 0.030349 0.0562 BFGS: 376 16:21:59 0.029285 0.0552 BFGS: 377 16:21:59 0.028256 0.0542 BFGS: 378 16:21:59 0.027261 0.0532 BFGS: 379 16:21:59 0.026301 0.0522 BFGS: 380 16:21:59 0.025378 0.0513 BFGS: 381 16:21:59 0.024491 0.0503 BFGS: 382 16:21:59 0.023637 0.0493 BFGS: 383 16:21:59 0.022802 0.0484 BFGS: 384 16:21:59 0.021983 0.0474 BFGS: 385 16:21:59 0.021179 0.0465 BFGS: 386 16:21:59 0.020392 0.0455 BFGS: 387 16:21:59 0.019620 0.0446 BFGS: 388 16:21:59 0.018865 0.0437 BFGS: 389 16:21:59 0.018125 0.0428 BFGS: 390 16:21:59 0.017401 0.0418 BFGS: 391 16:21:59 0.016693 0.0409 BFGS: 392 16:21:59 0.016000 0.0400 BFGS: 393 16:21:59 0.015323 0.0391 BFGS: 394 16:21:59 0.014662 0.0382 BFGS: 395 16:21:59 0.014015 0.0373 BFGS: 396 16:21:59 0.013385 0.0364 BFGS: 397 16:21:59 0.012769 0.0355 BFGS: 398 16:21:59 0.012169 0.0346 BFGS: 399 16:21:59 0.011584 0.0337 BFGS: 400 16:21:59 0.011014 0.0328 BFGS: 401 16:21:59 0.010459 0.0319 BFGS: 402 16:21:59 0.009920 0.0310 BFGS: 403 16:21:59 0.009395 0.0302 BFGS: 404 16:21:59 0.008885 0.0293 BFGS: 405 16:21:59 0.008390 0.0284 BFGS: 406 16:21:59 0.007910 0.0276 BFGS: 407 16:21:59 0.007444 0.0267 BFGS: 408 16:21:59 0.006994 0.0258 BFGS: 409 16:21:59 0.006558 0.0250 BFGS: 410 16:21:59 0.006136 0.0241 BFGS: 411 16:21:59 0.005729 0.0233 BFGS: 412 16:21:59 0.005336 0.0224 BFGS: 413 16:21:59 0.004958 0.0216 BFGS: 414 16:21:59 0.004594 0.0208 BFGS: 415 16:21:59 0.004245 0.0199 BFGS: 416 16:21:59 0.003910 0.0191 BFGS: 417 16:21:59 0.003589 0.0183 BFGS: 418 16:21:59 0.003282 0.0175 BFGS: 419 16:21:59 0.002989 0.0166 BFGS: 420 16:21:59 0.002710 0.0158 BFGS: 421 16:21:59 0.002445 0.0150 BFGS: 422 16:21:59 0.002194 0.0142 BFGS: 423 16:21:59 0.001957 0.0134 BFGS: 424 16:21:59 0.001734 0.0126 BFGS: 425 16:21:59 0.001525 0.0118 BFGS: 426 16:21:59 0.001329 0.0110 BFGS: 427 16:21:59 0.001147 0.0102 BFGS: 428 16:21:59 0.000978 0.0094 BFGS: 429 16:21:59 0.000823 0.0086 BFGS: 430 16:21:59 0.000682 0.0078 BFGS: 431 16:21:59 0.000554 0.0070 BFGS: 432 16:21:59 0.000440 0.0063 BFGS: 433 16:21:59 0.000338 0.0055 BFGS: 434 16:21:59 0.000251 0.0047 BFGS: 435 16:21:59 0.000176 0.0039 BFGS: 436 16:21:59 0.000115 0.0032 BFGS: 437 16:21:59 0.000066 0.0024 BFGS: 438 16:21:59 0.000031 0.0017 BFGS: 439 16:21:59 0.000009 0.0009 BFGS: 440 16:21:59 0.000000 0.0001 BFGS: 441 16:21:59 0.000000 0.0000 BFGS: 442 16:21:59 0.000000 0.0000 Minimization converged after 442 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.4893993528689075e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.30339458 0. 0.03691941] [0.69660542 0. 0.96308059] [0.80339458 0.5 0.03691941] [0.19660542 0.5 0.96308059]] cellpar = Cell([[21.25226997190647, -7.170934628783965e-17, -7.680031699934026], [1.1954505204512722e-16, 24.177408248309597, -4.5971845409373357e-17], [-19.792785541039212, 5.421576893081319e-17, 17.572953672687795]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.41806658e-15 -1.86599218e-48 -2.48939935e-13 -4.37028018e-31 -3.67256470e-14 -6.44739330e-32] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1