element(s): ['Br', 'F'] AFLOW prototype label: AB5_oC24_36_a_3ab Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7966', '1.1223553', '1.1824295', '0.82586614', '0.74994398', '0.65322213', '0.60542472', '0.65788609', '0.90909632', '0.97166766', '0.56543724', '0.26754173', '0.81270943', '0.74004887'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'F', 'F', 'F', 'F'] representative atom coordinates = [[0. 0.82586614 0.74994398] [0. 0.65322213 0.60542472] [0. 0.65788609 0.90909632] [0. 0.97166766 0.56543724] [0.26754173 0.81270943 0.74004887]] spacegroup = 36 cell = [[6.7966, 0, 0], [0, 7.6282, 0], [0, 0, 8.0365]] ========================================= Step Time Energy fmax BFGS: 0 09:25:29 298.628544 40.4443 BFGS: 1 09:25:29 261.776722 35.6220 BFGS: 2 09:25:29 231.245561 33.1652 BFGS: 3 09:25:29 211.503901 31.6591 BFGS: 4 09:25:29 196.767951 30.5923 BFGS: 5 09:25:29 184.732306 29.6748 BFGS: 6 09:25:29 174.276417 28.7456 BFGS: 7 09:25:29 164.786889 27.7143 BFGS: 8 09:25:30 155.924513 26.5346 BFGS: 9 09:25:30 147.470806 25.1969 BFGS: 10 09:25:30 139.283820 23.6956 BFGS: 11 09:25:30 131.255860 22.0469 BFGS: 12 09:25:30 124.225917 20.4931 BFGS: 13 09:25:30 118.120633 19.1033 BFGS: 14 09:25:30 112.710855 17.8634 BFGS: 15 09:25:30 107.822886 16.7620 BFGS: 16 09:25:30 103.343307 15.7736 BFGS: 17 09:25:30 99.184294 14.8858 BFGS: 18 09:25:30 95.285028 14.0801 BFGS: 19 09:25:30 91.602249 13.3440 BFGS: 20 09:25:31 88.104978 12.6678 BFGS: 21 09:25:31 84.773033 12.0438 BFGS: 22 09:25:31 81.624444 11.4720 BFGS: 23 09:25:31 78.688927 10.9545 BFGS: 24 09:25:31 75.939915 10.4804 BFGS: 25 09:25:31 73.358100 10.0452 BFGS: 26 09:25:31 70.927222 9.6436 BFGS: 27 09:25:31 68.631542 9.2721 BFGS: 28 09:25:31 66.457499 8.9579 BFGS: 29 09:25:31 64.394683 8.7741 BFGS: 30 09:25:31 62.431671 8.5949 BFGS: 31 09:25:31 60.562537 8.4240 BFGS: 32 09:25:31 58.775820 8.2772 BFGS: 33 09:25:32 57.066282 8.1513 BFGS: 34 09:25:32 55.427526 8.0264 BFGS: 35 09:25:32 53.853791 7.9026 BFGS: 36 09:25:32 52.339583 7.7799 BFGS: 37 09:25:32 50.879593 7.6586 BFGS: 38 09:25:32 49.470481 7.5420 BFGS: 39 09:25:32 48.108200 7.4229 BFGS: 40 09:25:32 46.789645 7.3061 BFGS: 41 09:25:32 45.511659 7.1906 BFGS: 42 09:25:32 44.271419 7.0761 BFGS: 43 09:25:32 43.066224 6.9632 BFGS: 44 09:25:32 41.893738 6.8520 BFGS: 45 09:25:33 40.751837 6.7425 BFGS: 46 09:25:33 39.638591 6.6346 BFGS: 47 09:25:33 38.551929 6.5286 BFGS: 48 09:25:33 37.490259 6.4241 BFGS: 49 09:25:33 36.452537 6.3213 BFGS: 50 09:25:33 35.437451 6.2202 BFGS: 51 09:25:33 34.443552 6.1230 BFGS: 52 09:25:33 33.469603 6.0249 BFGS: 53 09:25:33 32.515199 5.9285 BFGS: 54 09:25:33 31.579425 5.8338 BFGS: 55 09:25:33 30.661414 5.7454 BFGS: 56 09:25:33 29.760292 5.6674 BFGS: 57 09:25:33 28.875349 5.5898 BFGS: 58 09:25:34 28.006024 5.5176 BFGS: 59 09:25:34 27.151789 5.4423 BFGS: 60 09:25:34 26.312301 5.3682 BFGS: 61 09:25:34 25.487081 5.2951 BFGS: 62 09:25:34 24.675579 5.2231 BFGS: 63 09:25:34 23.877790 5.1521 BFGS: 64 09:25:34 23.093018 5.0819 BFGS: 65 09:25:34 22.320929 5.0125 BFGS: 66 09:25:34 21.561217 4.9438 BFGS: 67 09:25:34 20.813596 4.8757 BFGS: 68 09:25:34 20.077799 4.8082 BFGS: 69 09:25:34 19.353578 4.7412 BFGS: 70 09:25:34 18.640701 4.6752 BFGS: 71 09:25:35 17.938666 4.6132 BFGS: 72 09:25:35 17.247173 4.5447 BFGS: 73 09:25:35 16.566036 4.4799 BFGS: 74 09:25:35 15.895289 4.4147 BFGS: 75 09:25:35 15.234989 4.3499 BFGS: 76 09:25:35 14.584950 4.2857 BFGS: 77 09:25:35 13.944997 4.2219 BFGS: 78 09:25:35 13.314961 4.1585 BFGS: 79 09:25:36 12.694680 4.0941 BFGS: 80 09:25:36 12.083687 4.0297 BFGS: 81 09:25:36 11.481771 3.9662 BFGS: 82 09:25:36 10.888271 3.9036 BFGS: 83 09:25:36 10.303657 3.8438 BFGS: 84 09:25:36 9.727751 3.7827 BFGS: 85 09:25:36 9.160778 3.7221 BFGS: 86 09:25:36 8.602422 3.6634 BFGS: 87 09:25:36 8.052546 3.6037 BFGS: 88 09:25:36 7.511332 3.5445 BFGS: 89 09:25:36 6.978664 3.4859 BFGS: 90 09:25:37 6.454445 3.4278 BFGS: 91 09:25:37 5.938584 3.3703 BFGS: 92 09:25:37 5.430725 3.3174 BFGS: 93 09:25:37 4.929849 3.2617 BFGS: 94 09:25:37 4.437382 3.2128 BFGS: 95 09:25:37 3.952075 3.1577 BFGS: 96 09:25:37 3.475008 3.1025 BFGS: 97 09:25:37 3.006285 3.0576 BFGS: 98 09:25:37 2.545865 3.0135 BFGS: 99 09:25:37 2.093717 2.9701 BFGS: 100 09:25:37 1.649822 2.9272 BFGS: 101 09:25:37 1.214164 2.8850 BFGS: 102 09:25:38 0.786737 2.8434 BFGS: 103 09:25:38 0.367531 2.8024 BFGS: 104 09:25:38 -0.043460 2.7619 BFGS: 105 09:25:38 -0.446498 2.7228 BFGS: 106 09:25:38 -0.841492 2.6836 BFGS: 107 09:25:38 -1.228604 2.6445 BFGS: 108 09:25:38 -1.607695 2.6089 BFGS: 109 09:25:38 -1.978896 2.5704 BFGS: 110 09:25:39 -2.341936 2.5326 BFGS: 111 09:25:39 -2.696890 2.4953 BFGS: 112 09:25:39 -3.043846 2.4585 BFGS: 113 09:25:39 -3.382916 2.4243 BFGS: 114 09:25:39 -3.714566 2.4027 BFGS: 115 09:25:39 -4.038472 2.3649 BFGS: 116 09:25:39 -4.355234 2.3296 BFGS: 117 09:25:39 -4.664601 2.2949 BFGS: 118 09:25:39 -4.966718 2.2608 BFGS: 119 09:25:39 -5.261730 2.2271 BFGS: 120 09:25:39 -5.549961 2.1954 BFGS: 121 09:25:39 -5.831403 2.1630 BFGS: 122 09:25:40 -6.106383 2.1316 BFGS: 123 09:25:40 -6.375099 2.1010 BFGS: 124 09:25:40 -6.638049 2.0700 BFGS: 125 09:25:40 -6.894648 2.0395 BFGS: 126 09:25:40 -7.145079 2.0096 BFGS: 127 09:25:40 -7.389520 1.9803 BFGS: 128 09:25:40 -7.628143 1.9515 BFGS: 129 09:25:40 -7.861138 1.9252 BFGS: 130 09:25:40 -8.088886 1.8972 BFGS: 131 09:25:40 -8.311261 1.8697 BFGS: 132 09:25:40 -8.528458 1.8430 BFGS: 133 09:25:40 -8.740631 1.8180 BFGS: 134 09:25:40 -8.948005 1.7937 BFGS: 135 09:25:40 -9.150540 1.7677 BFGS: 136 09:25:41 -9.348408 1.7428 BFGS: 137 09:25:41 -9.542086 1.7175 BFGS: 138 09:25:41 -9.731247 1.6926 BFGS: 139 09:25:41 -9.916030 1.6681 BFGS: 140 09:25:41 -10.096555 1.6440 BFGS: 141 09:25:41 -10.272936 1.6202 BFGS: 142 09:25:41 -10.445393 1.5968 BFGS: 143 09:25:41 -10.614220 1.5737 BFGS: 144 09:25:41 -10.779190 1.5509 BFGS: 145 09:25:41 -10.940413 1.5283 BFGS: 146 09:25:41 -11.097993 1.5061 BFGS: 147 09:25:41 -11.252227 1.4847 BFGS: 148 09:25:41 -11.403189 1.4630 BFGS: 149 09:25:42 -11.550766 1.4415 BFGS: 150 09:25:42 -11.695057 1.4204 BFGS: 151 09:25:42 -11.836159 1.3994 BFGS: 152 09:25:42 -11.974169 1.3788 BFGS: 153 09:25:42 -12.109179 1.3584 BFGS: 154 09:25:42 -12.241279 1.3382 BFGS: 155 09:25:42 -12.370556 1.3183 BFGS: 156 09:25:42 -12.497095 1.2987 BFGS: 157 09:25:42 -12.620978 1.2793 BFGS: 158 09:25:42 -12.742285 1.2602 BFGS: 159 09:25:42 -12.861093 1.2413 BFGS: 160 09:25:42 -12.977475 1.2226 BFGS: 161 09:25:42 -13.091505 1.2042 BFGS: 162 09:25:43 -13.203250 1.1861 BFGS: 163 09:25:43 -13.312778 1.1682 BFGS: 164 09:25:43 -13.420153 1.1505 BFGS: 165 09:25:43 -13.525437 1.1331 BFGS: 166 09:25:43 -13.628690 1.1159 BFGS: 167 09:25:43 -13.729987 1.1000 BFGS: 168 09:25:43 -13.829613 1.0835 BFGS: 169 09:25:43 -13.927358 1.0670 BFGS: 170 09:25:43 -14.023339 1.0548 BFGS: 171 09:25:43 -14.117955 1.0383 BFGS: 172 09:25:43 -14.210829 1.0222 BFGS: 173 09:25:43 -14.301989 1.0065 BFGS: 174 09:25:43 -14.391485 0.9910 BFGS: 175 09:25:44 -14.479365 0.9757 BFGS: 176 09:25:44 -14.565676 0.9608 BFGS: 177 09:25:44 -14.650461 0.9461 BFGS: 178 09:25:44 -14.733765 0.9316 BFGS: 179 09:25:44 -14.815629 0.9174 BFGS: 180 09:25:44 -14.896167 0.9040 BFGS: 181 09:25:44 -14.975387 0.8903 BFGS: 182 09:25:44 -15.053279 0.8768 BFGS: 183 09:25:45 -15.129882 0.8636 BFGS: 184 09:25:45 -15.205235 0.8507 BFGS: 185 09:25:45 -15.279376 0.8380 BFGS: 186 09:25:45 -15.352340 0.8255 BFGS: 187 09:25:45 -15.424163 0.8133 BFGS: 188 09:25:45 -15.494881 0.8013 BFGS: 189 09:25:46 -15.564526 0.7895 BFGS: 190 09:25:46 -15.633134 0.7780 BFGS: 191 09:25:46 -15.700735 0.7667 BFGS: 192 09:25:46 -15.767362 0.7556 BFGS: 193 09:25:47 -15.833086 0.7464 BFGS: 194 09:25:47 -15.898040 0.7355 BFGS: 195 09:25:47 -15.962160 0.7279 BFGS: 196 09:25:47 -16.025377 0.7175 BFGS: 197 09:25:47 -16.087745 0.7073 BFGS: 198 09:25:47 -16.149293 0.6974 BFGS: 199 09:25:47 -16.210048 0.6876 BFGS: 200 09:25:47 -16.270036 0.6780 BFGS: 201 09:25:48 -16.329282 0.6686 BFGS: 202 09:25:48 -16.387811 0.6594 BFGS: 203 09:25:48 -16.445737 0.6518 BFGS: 204 09:25:48 -16.503035 0.6428 BFGS: 205 09:25:48 -16.559677 0.6340 BFGS: 206 09:25:48 -16.615681 0.6254 BFGS: 207 09:25:48 -16.671067 0.6169 BFGS: 208 09:25:48 -16.725853 0.6086 BFGS: 209 09:25:48 -16.780055 0.6004 BFGS: 210 09:25:48 -16.833849 0.5957 BFGS: 211 09:25:48 -16.887055 0.5880 BFGS: 212 09:25:48 -16.939968 0.5802 BFGS: 213 09:25:48 -16.992332 0.5724 BFGS: 214 09:25:48 -17.044149 0.5647 BFGS: 215 09:25:49 -17.095431 0.5572 BFGS: 216 09:25:49 -17.146266 0.5521 BFGS: 217 09:25:49 -17.196588 0.5448 BFGS: 218 09:25:49 -17.246400 0.5374 BFGS: 219 09:25:49 -17.295709 0.5302 BFGS: 220 09:25:49 -17.344522 0.5231 BFGS: 221 09:25:49 -17.392845 0.5161 BFGS: 222 09:25:49 -17.440683 0.5092 BFGS: 223 09:25:49 -17.488108 0.5029 BFGS: 224 09:25:49 -17.535382 0.4961 BFGS: 225 09:25:49 -17.582134 0.4894 BFGS: 226 09:25:49 -17.628369 0.4827 BFGS: 227 09:25:49 -17.674086 0.4761 BFGS: 228 09:25:50 -17.719286 0.4695 BFGS: 229 09:25:50 -17.763968 0.4630 BFGS: 230 09:25:50 -17.808130 0.4565 BFGS: 231 09:25:50 -17.851766 0.4500 BFGS: 232 09:25:50 -17.894873 0.4436 BFGS: 233 09:25:50 -17.937501 0.4378 BFGS: 234 09:25:50 -17.979636 0.4313 BFGS: 235 09:25:50 -18.021209 0.4249 BFGS: 236 09:25:50 -18.062212 0.4184 BFGS: 237 09:25:50 -18.102635 0.4119 BFGS: 238 09:25:50 -18.142465 0.4054 BFGS: 239 09:25:50 -18.181690 0.3989 BFGS: 240 09:25:51 -18.220406 0.3937 BFGS: 241 09:25:51 -18.258497 0.3889 BFGS: 242 09:25:51 -18.295954 0.3841 BFGS: 243 09:25:51 -18.332734 0.3794 BFGS: 244 09:25:51 -18.368829 0.3876 BFGS: 245 09:25:51 -18.404228 0.3958 BFGS: 246 09:25:51 -18.438915 0.4038 BFGS: 247 09:25:51 -18.472881 0.4117 BFGS: 248 09:25:51 -18.506111 0.4195 BFGS: 249 09:25:51 -18.538596 0.4271 BFGS: 250 09:25:52 -18.570324 0.4347 BFGS: 251 09:25:52 -18.601287 0.4421 BFGS: 252 09:25:52 -18.631478 0.4494 BFGS: 253 09:25:52 -18.660889 0.4566 BFGS: 254 09:25:52 -18.689517 0.4636 BFGS: 255 09:25:52 -18.717360 0.4705 BFGS: 256 09:25:52 -18.744418 0.4772 BFGS: 257 09:25:52 -18.770694 0.4838 BFGS: 258 09:25:52 -18.796290 0.4902 BFGS: 259 09:25:52 -18.821029 0.4965 BFGS: 260 09:25:53 -18.845009 0.5026 BFGS: 261 09:25:53 -18.868248 0.5085 BFGS: 262 09:25:53 -18.890764 0.5142 BFGS: 263 09:25:53 -18.912583 0.5198 BFGS: 264 09:25:53 -18.933733 0.5251 BFGS: 265 09:25:53 -18.954347 0.5297 BFGS: 266 09:25:53 -18.974413 0.5347 BFGS: 267 09:25:53 -18.993892 0.5395 BFGS: 268 09:25:53 -19.012848 0.5440 BFGS: 269 09:25:53 -19.031346 0.5482 BFGS: 270 09:25:53 -19.049459 0.5521 BFGS: 271 09:25:54 -19.067269 0.5557 BFGS: 272 09:25:54 -19.085132 0.5584 BFGS: 273 09:25:54 -19.102816 0.5622 BFGS: 274 09:25:54 -19.120464 0.5649 BFGS: 275 09:25:54 -19.138187 0.5671 BFGS: 276 09:25:54 -19.156116 0.5690 BFGS: 277 09:25:54 -19.174396 0.5704 BFGS: 278 09:25:54 -19.193259 0.5712 BFGS: 279 09:25:54 -19.212629 0.5715 BFGS: 280 09:25:54 -19.232850 0.5712 BFGS: 281 09:25:54 -19.254120 0.5702 BFGS: 282 09:25:54 -19.276675 0.5685 BFGS: 283 09:25:54 -19.300381 0.5659 BFGS: 284 09:25:55 -19.325797 0.5625 BFGS: 285 09:25:55 -19.351505 0.5582 BFGS: 286 09:25:55 -19.376288 0.5534 BFGS: 287 09:25:55 -19.400456 0.5481 BFGS: 288 09:25:55 -19.424218 0.5425 BFGS: 289 09:25:55 -19.447718 0.5364 BFGS: 290 09:25:55 -19.471048 0.5301 BFGS: 291 09:25:55 -19.494264 0.5235 BFGS: 292 09:25:55 -19.517399 0.5166 BFGS: 293 09:25:55 -19.540467 0.5095 BFGS: 294 09:25:55 -19.563469 0.5021 BFGS: 295 09:25:55 -19.586400 0.4946 BFGS: 296 09:25:55 -19.609245 0.4868 BFGS: 297 09:25:56 -19.631990 0.4788 BFGS: 298 09:25:56 -19.654614 0.4705 BFGS: 299 09:25:56 -19.677308 0.4628 BFGS: 300 09:25:56 -19.699560 0.4544 BFGS: 301 09:25:56 -19.721633 0.4457 BFGS: 302 09:25:56 -19.743510 0.4369 BFGS: 303 09:25:56 -19.765173 0.4279 BFGS: 304 09:25:56 -19.786607 0.4188 BFGS: 305 09:25:56 -19.807799 0.4095 BFGS: 306 09:25:56 -19.828737 0.4000 BFGS: 307 09:25:56 -19.849412 0.3905 BFGS: 308 09:25:56 -19.869815 0.3808 BFGS: 309 09:25:56 -19.889941 0.3710 BFGS: 310 09:25:57 -19.909786 0.3610 BFGS: 311 09:25:57 -19.929348 0.3509 BFGS: 312 09:25:57 -19.948625 0.3408 BFGS: 313 09:25:57 -19.967619 0.3305 BFGS: 314 09:25:57 -19.986331 0.3201 BFGS: 315 09:25:57 -20.004765 0.3096 BFGS: 316 09:25:57 -20.022924 0.2991 BFGS: 317 09:25:57 -20.040815 0.2884 BFGS: 318 09:25:57 -20.058442 0.2777 BFGS: 319 09:25:57 -20.075813 0.2669 BFGS: 320 09:25:57 -20.092935 0.2561 BFGS: 321 09:25:57 -20.109815 0.2452 BFGS: 322 09:25:57 -20.126464 0.2342 BFGS: 323 09:25:58 -20.142982 0.2232 BFGS: 324 09:25:58 -20.159330 0.2156 BFGS: 325 09:25:58 -20.175668 0.2161 BFGS: 326 09:25:58 -20.191782 0.2156 BFGS: 327 09:25:58 -20.207680 0.2150 BFGS: 328 09:25:58 -20.223374 0.2142 BFGS: 329 09:25:58 -20.238874 0.2132 BFGS: 330 09:25:58 -20.254193 0.2119 BFGS: 331 09:25:58 -20.269343 0.2105 BFGS: 332 09:25:58 -20.284333 0.2088 BFGS: 333 09:25:58 -20.299177 0.2068 BFGS: 334 09:25:59 -20.313884 0.2045 BFGS: 335 09:25:59 -20.328465 0.2019 BFGS: 336 09:25:59 -20.342931 0.1990 BFGS: 337 09:25:59 -20.357290 0.1957 BFGS: 338 09:25:59 -20.371554 0.1920 BFGS: 339 09:25:59 -20.385730 0.1880 BFGS: 340 09:25:59 -20.399828 0.1834 BFGS: 341 09:25:59 -20.413854 0.1784 BFGS: 342 09:25:59 -20.428130 0.1754 BFGS: 343 09:25:59 -20.442408 0.1687 BFGS: 344 09:25:59 -20.456579 0.1788 BFGS: 345 09:25:59 -20.469352 0.1878 BFGS: 346 09:26:00 -20.480844 0.1953 BFGS: 347 09:26:00 -20.491328 0.1985 BFGS: 348 09:26:00 -20.500935 0.2036 BFGS: 349 09:26:00 -20.509807 0.2075 BFGS: 350 09:26:00 -20.518060 0.2101 BFGS: 351 09:26:00 -20.525782 0.2115 BFGS: 352 09:26:00 -20.533035 0.2118 BFGS: 353 09:26:00 -20.539863 0.2109 BFGS: 354 09:26:00 -20.546296 0.2089 BFGS: 355 09:26:00 -20.552347 0.2056 BFGS: 356 09:26:00 -20.558023 0.2012 BFGS: 357 09:26:00 -20.563322 0.1955 BFGS: 358 09:26:01 -20.568239 0.1948 BFGS: 359 09:26:01 -20.572768 0.1942 BFGS: 360 09:26:01 -20.576905 0.1924 BFGS: 361 09:26:01 -20.580747 0.1889 BFGS: 362 09:26:01 -20.584010 0.1843 BFGS: 363 09:26:01 -20.587160 0.1765 BFGS: 364 09:26:01 -20.590403 0.1637 BFGS: 365 09:26:01 -20.593520 0.1501 BFGS: 366 09:26:01 -20.598123 0.1287 BFGS: 367 09:26:01 -20.601433 0.1146 BFGS: 368 09:26:01 -20.604118 0.1085 BFGS: 369 09:26:01 -20.606380 0.1125 BFGS: 370 09:26:02 -20.608413 0.1134 BFGS: 371 09:26:02 -20.609746 0.1126 BFGS: 372 09:26:02 -20.610643 0.1121 BFGS: 373 09:26:02 -20.611480 0.1097 BFGS: 374 09:26:02 -20.612612 0.1056 BFGS: 375 09:26:02 -20.614884 0.0975 BFGS: 376 09:26:02 -20.618840 0.0919 BFGS: 377 09:26:02 -20.623042 0.1090 BFGS: 378 09:26:02 -20.625904 0.1182 BFGS: 379 09:26:02 -20.627568 0.1155 BFGS: 380 09:26:03 -20.629066 0.1055 BFGS: 381 09:26:03 -20.631295 0.0865 BFGS: 382 09:26:03 -20.633748 0.0768 BFGS: 383 09:26:03 -20.635120 0.0692 BFGS: 384 09:26:03 -20.636101 0.0611 BFGS: 385 09:26:03 -20.636712 0.0549 BFGS: 386 09:26:03 -20.637444 0.0493 BFGS: 387 09:26:03 -20.638960 0.0413 BFGS: 388 09:26:03 -20.640708 0.0425 BFGS: 389 09:26:03 -20.642201 0.0378 BFGS: 390 09:26:03 -20.643406 0.0334 BFGS: 391 09:26:03 -20.644430 0.0380 BFGS: 392 09:26:04 -20.646240 0.0434 BFGS: 393 09:26:04 -20.647968 0.0477 BFGS: 394 09:26:04 -20.649088 0.0438 BFGS: 395 09:26:04 -20.649844 0.0350 BFGS: 396 09:26:04 -20.650129 0.0289 BFGS: 397 09:26:04 -20.650666 0.0235 BFGS: 398 09:26:04 -20.651165 0.0219 BFGS: 399 09:26:04 -20.651452 0.0266 BFGS: 400 09:26:04 -20.651557 0.0265 BFGS: 401 09:26:04 -20.651655 0.0249 BFGS: 402 09:26:04 -20.651844 0.0242 BFGS: 403 09:26:04 -20.651967 0.0191 BFGS: 404 09:26:05 -20.652371 0.0147 BFGS: 405 09:26:05 -20.652563 0.0146 BFGS: 406 09:26:05 -20.652687 0.0161 BFGS: 407 09:26:05 -20.652727 0.0186 BFGS: 408 09:26:05 -20.652776 0.0201 BFGS: 409 09:26:05 -20.652853 0.0198 BFGS: 410 09:26:05 -20.652967 0.0163 BFGS: 411 09:26:05 -20.653073 0.0175 BFGS: 412 09:26:05 -20.653132 0.0184 BFGS: 413 09:26:05 -20.653160 0.0176 BFGS: 414 09:26:06 -20.653193 0.0163 BFGS: 415 09:26:06 -20.653264 0.0143 BFGS: 416 09:26:06 -20.653412 0.0141 BFGS: 417 09:26:06 -20.653676 0.0138 BFGS: 418 09:26:06 -20.653997 0.0226 BFGS: 419 09:26:07 -20.654237 0.0280 BFGS: 420 09:26:07 -20.654388 0.0270 BFGS: 421 09:26:07 -20.654554 0.0244 BFGS: 422 09:26:08 -20.654843 0.0219 BFGS: 423 09:26:08 -20.655255 0.0183 BFGS: 424 09:26:08 -20.655603 0.0151 BFGS: 425 09:26:08 -20.655744 0.0132 BFGS: 426 09:26:09 -20.655789 0.0123 BFGS: 427 09:26:09 -20.655834 0.0111 BFGS: 428 09:26:09 -20.655918 0.0094 BFGS: 429 09:26:09 -20.656016 0.0060 BFGS: 430 09:26:09 -20.656074 0.0030 BFGS: 431 09:26:10 -20.656086 0.0009 BFGS: 432 09:26:10 -20.656087 0.0001 BFGS: 433 09:26:10 -20.656087 0.0000 BFGS: 434 09:26:10 -20.656087 0.0000 BFGS: 435 09:26:11 -20.656087 0.0000 BFGS: 436 09:26:11 -20.656087 0.0000 BFGS: 437 09:26:11 -20.656087 0.0000 Minimization converged after 437 steps. Maximum force component: 1.2482248810952168e-09 eV/Angstrom Maximum stress component: 1.1849529425209432e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[0.00000000e+00 1.37134748e-12 9.26666667e-01] [0.00000000e+00 1.00000000e+00 4.26666667e-01] [5.00000000e-01 5.00000000e-01 9.26666667e-01] [5.00000000e-01 5.00000000e-01 4.26666667e-01] [1.11629949e-35 5.00000000e-01 6.76666667e-01] [0.00000000e+00 5.00000000e-01 1.76666667e-01] [5.00000000e-01 1.21110283e-12 6.76666667e-01] [5.00000000e-01 1.00000000e+00 1.76666667e-01] [1.02635351e-35 6.66666667e-01 9.26666667e-01] [6.22699765e-36 3.33333333e-01 4.26666667e-01] [5.00000000e-01 1.66666667e-01 9.26666667e-01] [5.00000000e-01 8.33333333e-01 4.26666667e-01] [0.00000000e+00 6.66666667e-01 4.26666667e-01] [2.50159978e-35 3.33333333e-01 9.26666667e-01] [5.00000000e-01 1.66666667e-01 4.26666667e-01] [5.00000000e-01 8.33333333e-01 9.26666667e-01] [2.50000000e-01 7.50000000e-01 6.76666667e-01] [7.50000000e-01 2.50000000e-01 1.76666667e-01] [2.50000000e-01 2.50000000e-01 1.76666667e-01] [7.50000000e-01 7.50000000e-01 6.76666667e-01] [7.50000000e-01 2.50000000e-01 6.76666667e-01] [2.50000000e-01 7.50000000e-01 1.76666667e-01] [7.50000000e-01 7.50000000e-01 1.76666667e-01] [2.50000000e-01 2.50000000e-01 6.76666667e-01]] cellpar = Cell([7.380836261261244, 12.783983406931792, 11.893986700896988]) forces = [[ 0.00000000e+00 3.52869810e-10 -4.14283875e-10] [ 0.00000000e+00 -3.52869810e-10 -4.14283875e-10] [ 0.00000000e+00 3.52869810e-10 -4.14283875e-10] [ 0.00000000e+00 -3.52869810e-10 -4.14283875e-10] [ 0.00000000e+00 -9.47564094e-10 6.10193219e-10] [ 0.00000000e+00 9.47564094e-10 6.10193219e-10] [ 0.00000000e+00 -9.47564094e-10 6.10193219e-10] [ 0.00000000e+00 9.47564094e-10 6.10193219e-10] [ 0.00000000e+00 2.40199171e-10 6.68104059e-10] [ 0.00000000e+00 -2.40199171e-10 6.68104059e-10] [ 0.00000000e+00 2.40199171e-10 6.68104059e-10] [ 0.00000000e+00 -2.40199171e-10 6.68104059e-10] [ 0.00000000e+00 8.27758731e-10 1.24822488e-09] [ 0.00000000e+00 -8.27758731e-10 1.24822488e-09] [ 0.00000000e+00 8.27758731e-10 1.24822488e-09] [ 0.00000000e+00 -8.27758731e-10 1.24822488e-09] [ 1.04476207e-09 9.14772648e-10 -1.05611914e-09] [-1.04476207e-09 -9.14772648e-10 -1.05611914e-09] [ 1.04476207e-09 -9.14772648e-10 -1.05611914e-09] [-1.04476207e-09 9.14772648e-10 -1.05611914e-09] [ 1.04476207e-09 9.14772648e-10 -1.05611914e-09] [-1.04476207e-09 -9.14772648e-10 -1.05611914e-09] [ 1.04476207e-09 -9.14772648e-10 -1.05611914e-09] [-1.04476207e-09 9.14772648e-10 -1.05611914e-09]] stress = [-6.58895377e-12 -4.71867998e-12 1.18495294e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.8606702986197386 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB5_oC24_36_a_3ab, while relaxed is AB5_hP6_191_a_cg. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.