element(s): ['Cs', 'I'] AFLOW prototype label: AB4_mP20_14_e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', '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: ['15.6268', '0.63085853', '0.82626641', '143.3748', '0.21965536', '0.86394247', '0.26862799', '0.95510674', '0.089123675', '0.1927247', '0.66754129', '0.70492096', '0.92879486', '0.33527106', '0.23674187', '0.32311358', '0.64480474', '0.36546461', '0.38032153'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'I', 'I', 'I', 'I'] representative atom coordinates = [[0.78034464 0.86394247 0.95102737] [0.04489326 0.08912367 0.76238204] [0.33245871 0.70492096 0.73874643] [0.66472894 0.23674187 0.01215748] [0.35519526 0.36546461 0.26448321]] spacegroup = 14 cell = [[9.33, 0, 0], [0, 9.8583, 0], [0.51277347980842, 0, 12.90171403219]] ========================================= Step Time Energy fmax BFGS: 0 09:22:05 87.276537 22.2330 BFGS: 1 09:22:05 82.470679 21.2076 BFGS: 2 09:22:05 78.939666 20.4561 BFGS: 3 09:22:05 76.004041 19.8376 BFGS: 4 09:22:05 73.402797 19.2951 BFGS: 5 09:22:05 71.001467 18.8004 BFGS: 6 09:22:05 68.725090 18.3373 BFGS: 7 09:22:05 66.526618 17.8959 BFGS: 8 09:22:05 64.373871 17.4683 BFGS: 9 09:22:05 62.247599 17.0506 BFGS: 10 09:22:05 60.133091 16.6417 BFGS: 11 09:22:06 58.021437 16.2333 BFGS: 12 09:22:06 55.905818 15.8265 BFGS: 13 09:22:06 53.783355 15.4198 BFGS: 14 09:22:06 51.653570 15.0125 BFGS: 15 09:22:06 49.517845 14.6044 BFGS: 16 09:22:06 47.379004 14.1955 BFGS: 17 09:22:06 45.240934 13.7869 BFGS: 18 09:22:06 43.108671 13.3781 BFGS: 19 09:22:06 40.987382 12.9705 BFGS: 20 09:22:06 38.882859 12.5655 BFGS: 21 09:22:06 36.801082 12.1644 BFGS: 22 09:22:06 34.748227 11.7690 BFGS: 23 09:22:06 32.729840 11.3786 BFGS: 24 09:22:06 30.751242 10.9965 BFGS: 25 09:22:06 28.817088 10.6216 BFGS: 26 09:22:07 26.931991 10.2567 BFGS: 27 09:22:07 25.098764 9.9017 BFGS: 28 09:22:07 23.321099 9.5576 BFGS: 29 09:22:07 21.600832 9.2254 BFGS: 30 09:22:07 19.939497 8.9048 BFGS: 31 09:22:07 18.337821 8.5963 BFGS: 32 09:22:07 16.795816 8.2999 BFGS: 33 09:22:07 15.312961 8.0156 BFGS: 34 09:22:07 13.888282 7.7432 BFGS: 35 09:22:07 12.520431 7.4823 BFGS: 36 09:22:07 11.207765 7.2327 BFGS: 37 09:22:07 9.948295 6.9970 BFGS: 38 09:22:07 8.740678 6.7671 BFGS: 39 09:22:07 7.581858 6.5477 BFGS: 40 09:22:07 6.469889 6.3379 BFGS: 41 09:22:08 5.402593 6.1387 BFGS: 42 09:22:08 4.377799 5.9453 BFGS: 43 09:22:08 3.393463 5.7596 BFGS: 44 09:22:08 2.447620 5.5811 BFGS: 45 09:22:08 1.538230 5.4099 BFGS: 46 09:22:08 0.663562 5.2440 BFGS: 47 09:22:08 -0.178203 5.0837 BFGS: 48 09:22:08 -0.988754 4.9286 BFGS: 49 09:22:08 -1.769706 4.7788 BFGS: 50 09:22:08 -2.522530 4.6333 BFGS: 51 09:22:08 -3.248690 4.4917 BFGS: 52 09:22:08 -3.949766 4.3522 BFGS: 53 09:22:08 -4.627922 4.2216 BFGS: 54 09:22:08 -5.283142 4.0909 BFGS: 55 09:22:08 -5.916462 3.9642 BFGS: 56 09:22:09 -6.528814 3.8403 BFGS: 57 09:22:09 -7.121240 3.7193 BFGS: 58 09:22:09 -7.694673 3.6013 BFGS: 59 09:22:09 -8.250085 3.4851 BFGS: 60 09:22:09 -8.788727 3.3741 BFGS: 61 09:22:09 -9.311044 3.2649 BFGS: 62 09:22:09 -9.817434 3.1574 BFGS: 63 09:22:09 -10.308578 3.0526 BFGS: 64 09:22:09 -10.785132 2.9504 BFGS: 65 09:22:09 -11.247735 2.8507 BFGS: 66 09:22:09 -11.696911 2.7535 BFGS: 67 09:22:09 -12.133182 2.6587 BFGS: 68 09:22:09 -12.557014 2.5662 BFGS: 69 09:22:09 -12.968896 2.4790 BFGS: 70 09:22:09 -13.369223 2.3914 BFGS: 71 09:22:10 -13.758280 2.3055 BFGS: 72 09:22:10 -14.136391 2.2219 BFGS: 73 09:22:10 -14.503836 2.1405 BFGS: 74 09:22:10 -14.860985 2.0614 BFGS: 75 09:22:10 -15.207960 1.9843 BFGS: 76 09:22:10 -15.544882 1.9094 BFGS: 77 09:22:10 -15.872113 1.8366 BFGS: 78 09:22:10 -16.189677 1.7660 BFGS: 79 09:22:10 -16.497663 1.6973 BFGS: 80 09:22:10 -16.796239 1.6307 BFGS: 81 09:22:10 -17.085584 1.5658 BFGS: 82 09:22:10 -17.365879 1.5378 BFGS: 83 09:22:10 -17.636425 1.5170 BFGS: 84 09:22:10 -17.893758 1.4940 BFGS: 85 09:22:10 -18.138761 1.4725 BFGS: 86 09:22:11 -18.372147 1.4488 BFGS: 87 09:22:11 -18.594865 1.4251 BFGS: 88 09:22:11 -18.807816 1.4006 BFGS: 89 09:22:11 -19.011492 1.3757 BFGS: 90 09:22:11 -19.206653 1.3500 BFGS: 91 09:22:11 -19.394010 1.3237 BFGS: 92 09:22:11 -19.574209 1.2966 BFGS: 93 09:22:11 -19.747831 1.2688 BFGS: 94 09:22:11 -19.915393 1.2400 BFGS: 95 09:22:11 -20.077349 1.2105 BFGS: 96 09:22:11 -20.234104 1.1805 BFGS: 97 09:22:11 -20.386214 1.1520 BFGS: 98 09:22:11 -20.533788 1.1217 BFGS: 99 09:22:11 -20.677274 1.0885 BFGS: 100 09:22:11 -20.816579 1.0548 BFGS: 101 09:22:12 -20.951900 1.0205 BFGS: 102 09:22:12 -21.083523 0.9875 BFGS: 103 09:22:12 -21.211583 0.9521 BFGS: 104 09:22:12 -21.336011 0.9165 BFGS: 105 09:22:12 -21.456904 0.8964 BFGS: 106 09:22:12 -21.574346 0.8961 BFGS: 107 09:22:12 -21.688389 0.8942 BFGS: 108 09:22:12 -21.799112 0.8910 BFGS: 109 09:22:12 -21.906593 0.8865 BFGS: 110 09:22:12 -22.010849 0.8787 BFGS: 111 09:22:12 -22.111887 0.8721 BFGS: 112 09:22:12 -22.209913 0.8636 BFGS: 113 09:22:12 -22.304457 0.8551 BFGS: 114 09:22:12 -22.395579 0.8454 BFGS: 115 09:22:12 -22.483273 0.8346 BFGS: 116 09:22:12 -22.567517 0.8228 BFGS: 117 09:22:13 -22.648298 0.8101 BFGS: 118 09:22:13 -22.725592 0.7965 BFGS: 119 09:22:13 -22.799384 0.7822 BFGS: 120 09:22:13 -22.869663 0.7671 BFGS: 121 09:22:13 -22.936427 0.7513 BFGS: 122 09:22:13 -22.999689 0.7349 BFGS: 123 09:22:13 -23.059499 0.7180 BFGS: 124 09:22:13 -23.115887 0.7005 BFGS: 125 09:22:13 -23.168964 0.6824 BFGS: 126 09:22:13 -23.218948 0.6661 BFGS: 127 09:22:13 -23.265872 0.6468 BFGS: 128 09:22:13 -23.310019 0.6269 BFGS: 129 09:22:13 -23.351713 0.6063 BFGS: 130 09:22:13 -23.391372 0.5849 BFGS: 131 09:22:13 -23.429523 0.5623 BFGS: 132 09:22:14 -23.466814 0.5383 BFGS: 133 09:22:14 -23.504027 0.5125 BFGS: 134 09:22:14 -23.542074 0.4999 BFGS: 135 09:22:14 -23.581997 0.5190 BFGS: 136 09:22:14 -23.624919 0.5345 BFGS: 137 09:22:14 -23.672095 0.5450 BFGS: 138 09:22:14 -23.724851 0.5487 BFGS: 139 09:22:14 -23.783300 0.5421 BFGS: 140 09:22:14 -23.831663 0.5264 BFGS: 141 09:22:14 -23.874344 0.5041 BFGS: 142 09:22:14 -23.913699 0.4764 BFGS: 143 09:22:14 -23.951028 0.4455 BFGS: 144 09:22:14 -23.987148 0.4127 BFGS: 145 09:22:14 -24.022594 0.3844 BFGS: 146 09:22:14 -24.057723 0.4084 BFGS: 147 09:22:15 -24.092767 0.4322 BFGS: 148 09:22:15 -24.127864 0.4508 BFGS: 149 09:22:15 -24.163082 0.4647 BFGS: 150 09:22:15 -24.198447 0.4746 BFGS: 151 09:22:15 -24.233941 0.4812 BFGS: 152 09:22:15 -24.269540 0.4849 BFGS: 153 09:22:15 -24.305206 0.4863 BFGS: 154 09:22:15 -24.340898 0.4858 BFGS: 155 09:22:15 -24.376563 0.4838 BFGS: 156 09:22:15 -24.412157 0.4805 BFGS: 157 09:22:15 -24.447635 0.4762 BFGS: 158 09:22:15 -24.482950 0.4711 BFGS: 159 09:22:15 -24.518060 0.4652 BFGS: 160 09:22:15 -24.552922 0.4588 BFGS: 161 09:22:15 -24.587496 0.4517 BFGS: 162 09:22:16 -24.621747 0.4441 BFGS: 163 09:22:16 -24.655639 0.4359 BFGS: 164 09:22:16 -24.689141 0.4273 BFGS: 165 09:22:16 -24.722221 0.4181 BFGS: 166 09:22:16 -24.754851 0.4085 BFGS: 167 09:22:16 -24.787002 0.3983 BFGS: 168 09:22:16 -24.818648 0.3876 BFGS: 169 09:22:16 -24.849768 0.3764 BFGS: 170 09:22:16 -24.880318 0.3647 BFGS: 171 09:22:16 -24.910282 0.3527 BFGS: 172 09:22:16 -24.939632 0.3403 BFGS: 173 09:22:16 -24.968341 0.3278 BFGS: 174 09:22:16 -24.996381 0.3152 BFGS: 175 09:22:16 -25.023728 0.3130 BFGS: 176 09:22:16 -25.050359 0.3218 BFGS: 177 09:22:17 -25.076254 0.3307 BFGS: 178 09:22:17 -25.101427 0.3392 BFGS: 179 09:22:17 -25.125741 0.3478 BFGS: 180 09:22:17 -25.149338 0.3564 BFGS: 181 09:22:17 -25.172196 0.3648 BFGS: 182 09:22:17 -25.194330 0.3730 BFGS: 183 09:22:17 -25.215775 0.3810 BFGS: 184 09:22:17 -25.236586 0.3883 BFGS: 185 09:22:17 -25.256823 0.3952 BFGS: 186 09:22:17 -25.276556 0.4018 BFGS: 187 09:22:17 -25.295943 0.4078 BFGS: 188 09:22:17 -25.315118 0.4130 BFGS: 189 09:22:17 -25.334264 0.4171 BFGS: 190 09:22:18 -25.353542 0.4199 BFGS: 191 09:22:18 -25.373217 0.4212 BFGS: 192 09:22:18 -25.393554 0.4204 BFGS: 193 09:22:18 -25.414851 0.4173 BFGS: 194 09:22:18 -25.437442 0.4111 BFGS: 195 09:22:18 -25.461714 0.4011 BFGS: 196 09:22:18 -25.488036 0.3863 BFGS: 197 09:22:18 -25.517046 0.3654 BFGS: 198 09:22:18 -25.547363 0.3374 BFGS: 199 09:22:18 -25.576047 0.3122 BFGS: 200 09:22:18 -25.603497 0.2880 BFGS: 201 09:22:18 -25.630012 0.2777 BFGS: 202 09:22:19 -25.655714 0.2629 BFGS: 203 09:22:19 -25.680552 0.2359 BFGS: 204 09:22:19 -25.703764 0.2190 BFGS: 205 09:22:19 -25.722403 0.1953 BFGS: 206 09:22:19 -25.729735 0.1724 BFGS: 207 09:22:19 -25.736585 0.1448 BFGS: 208 09:22:19 -25.741401 0.1611 BFGS: 209 09:22:19 -25.747190 0.1775 BFGS: 210 09:22:19 -25.758200 0.1997 BFGS: 211 09:22:19 -25.770084 0.2188 BFGS: 212 09:22:19 -25.782112 0.2340 BFGS: 213 09:22:19 -25.794582 0.2480 BFGS: 214 09:22:19 -25.807492 0.2563 BFGS: 215 09:22:19 -25.820821 0.2624 BFGS: 216 09:22:20 -25.834626 0.2661 BFGS: 217 09:22:20 -25.848906 0.2722 BFGS: 218 09:22:20 -25.863731 0.2891 BFGS: 219 09:22:20 -25.877837 0.3027 BFGS: 220 09:22:20 -25.891869 0.3141 BFGS: 221 09:22:20 -25.905799 0.3314 BFGS: 222 09:22:20 -25.919512 0.3473 BFGS: 223 09:22:20 -25.933383 0.3638 BFGS: 224 09:22:20 -25.947399 0.3807 BFGS: 225 09:22:20 -25.961587 0.3983 BFGS: 226 09:22:20 -25.976593 0.4170 BFGS: 227 09:22:20 -25.993054 0.4363 BFGS: 228 09:22:20 -26.011619 0.4564 BFGS: 229 09:22:21 -26.032673 0.4772 BFGS: 230 09:22:21 -26.056473 0.4987 BFGS: 231 09:22:21 -26.083158 0.5209 BFGS: 232 09:22:21 -26.112818 0.5436 BFGS: 233 09:22:21 -26.145505 0.5667 BFGS: 234 09:22:21 -26.181252 0.5901 BFGS: 235 09:22:21 -26.220069 0.6136 BFGS: 236 09:22:21 -26.261943 0.6370 BFGS: 237 09:22:21 -26.306844 0.6601 BFGS: 238 09:22:21 -26.354718 0.6827 BFGS: 239 09:22:21 -26.405490 0.7046 BFGS: 240 09:22:21 -26.459069 0.7258 BFGS: 241 09:22:22 -26.515345 0.7459 BFGS: 242 09:22:22 -26.574192 0.7650 BFGS: 243 09:22:22 -26.635473 0.7827 BFGS: 244 09:22:22 -26.699038 0.7991 BFGS: 245 09:22:22 -26.764731 0.8140 BFGS: 246 09:22:22 -26.832389 0.8274 BFGS: 247 09:22:22 -26.901844 0.8393 BFGS: 248 09:22:22 -26.972927 0.8495 BFGS: 249 09:22:22 -27.045463 0.8581 BFGS: 250 09:22:22 -27.119276 0.8650 BFGS: 251 09:22:22 -27.194189 0.8704 BFGS: 252 09:22:22 -27.270020 0.8741 BFGS: 253 09:22:22 -27.346585 0.8762 BFGS: 254 09:22:22 -27.423695 0.8768 BFGS: 255 09:22:23 -27.501161 0.8759 BFGS: 256 09:22:23 -27.578790 0.8733 BFGS: 257 09:22:23 -27.656447 0.8685 BFGS: 258 09:22:23 -27.734521 0.8624 BFGS: 259 09:22:23 -27.812614 0.8547 BFGS: 260 09:22:23 -27.890681 0.8489 BFGS: 261 09:22:23 -27.968512 0.8608 BFGS: 262 09:22:23 -28.045982 0.8717 BFGS: 263 09:22:23 -28.122934 0.8815 BFGS: 264 09:22:23 -28.199239 0.8903 BFGS: 265 09:22:23 -28.274766 0.8979 BFGS: 266 09:22:24 -28.349936 0.9044 BFGS: 267 09:22:24 -28.424507 0.9098 BFGS: 268 09:22:24 -28.498087 0.9135 BFGS: 269 09:22:24 -28.569805 0.9160 BFGS: 270 09:22:24 -28.640558 0.9174 BFGS: 271 09:22:24 -28.709821 0.9176 BFGS: 272 09:22:24 -28.777846 0.9166 BFGS: 273 09:22:24 -28.844420 0.9144 BFGS: 274 09:22:24 -28.909785 0.9109 BFGS: 275 09:22:24 -28.973923 0.9058 BFGS: 276 09:22:24 -29.036197 0.8998 BFGS: 277 09:22:24 -29.097133 0.8929 BFGS: 278 09:22:24 -29.156433 0.8848 BFGS: 279 09:22:24 -29.214294 0.8757 BFGS: 280 09:22:25 -29.270587 0.8654 BFGS: 281 09:22:25 -29.325451 0.8541 BFGS: 282 09:22:25 -29.378678 0.8413 BFGS: 283 09:22:25 -29.430607 0.8277 BFGS: 284 09:22:25 -29.480825 0.8131 BFGS: 285 09:22:25 -29.529544 0.7975 BFGS: 286 09:22:25 -29.577016 0.7805 BFGS: 287 09:22:25 -29.623068 0.7621 BFGS: 288 09:22:25 -29.667832 0.7423 BFGS: 289 09:22:25 -29.711293 0.7209 BFGS: 290 09:22:25 -29.753574 0.6979 BFGS: 291 09:22:25 -29.794726 0.6729 BFGS: 292 09:22:25 -29.834894 0.6459 BFGS: 293 09:22:25 -29.874203 0.6168 BFGS: 294 09:22:25 -29.910531 0.5865 BFGS: 295 09:22:26 -29.943794 0.5564 BFGS: 296 09:22:26 -29.974269 0.5262 BFGS: 297 09:22:26 -30.002775 0.4963 BFGS: 298 09:22:26 -30.029661 0.4673 BFGS: 299 09:22:26 -30.055361 0.4381 BFGS: 300 09:22:26 -30.080200 0.4096 BFGS: 301 09:22:26 -30.104373 0.3813 BFGS: 302 09:22:26 -30.128082 0.3826 BFGS: 303 09:22:26 -30.151527 0.3966 BFGS: 304 09:22:26 -30.174714 0.4076 BFGS: 305 09:22:26 -30.197754 0.4151 BFGS: 306 09:22:26 -30.220618 0.4197 BFGS: 307 09:22:26 -30.243345 0.4213 BFGS: 308 09:22:26 -30.265883 0.4202 BFGS: 309 09:22:26 -30.288219 0.4163 BFGS: 310 09:22:27 -30.310285 0.4100 BFGS: 311 09:22:27 -30.332032 0.4012 BFGS: 312 09:22:27 -30.353377 0.3903 BFGS: 313 09:22:27 -30.374246 0.3771 BFGS: 314 09:22:27 -30.394543 0.3619 BFGS: 315 09:22:27 -30.414174 0.3446 BFGS: 316 09:22:27 -30.433058 0.3274 BFGS: 317 09:22:27 -30.451114 0.3068 BFGS: 318 09:22:27 -30.468089 0.2846 BFGS: 319 09:22:27 -30.484065 0.2591 BFGS: 320 09:22:27 -30.498712 0.2331 BFGS: 321 09:22:27 -30.512209 0.2060 BFGS: 322 09:22:27 -30.524295 0.1874 BFGS: 323 09:22:27 -30.534809 0.1856 BFGS: 324 09:22:28 -30.543707 0.1837 BFGS: 325 09:22:28 -30.551193 0.1817 BFGS: 326 09:22:28 -30.557160 0.1782 BFGS: 327 09:22:28 -30.563458 0.1695 BFGS: 328 09:22:28 -30.572370 0.1536 BFGS: 329 09:22:28 -30.583292 0.1249 BFGS: 330 09:22:28 -30.591313 0.1143 BFGS: 331 09:22:28 -30.596597 0.1001 BFGS: 332 09:22:28 -30.599756 0.0735 BFGS: 333 09:22:28 -30.603204 0.0451 BFGS: 334 09:22:28 -30.605301 0.0432 BFGS: 335 09:22:28 -30.606550 0.0449 BFGS: 336 09:22:28 -30.607089 0.0455 BFGS: 337 09:22:28 -30.607970 0.0433 BFGS: 338 09:22:29 -30.609182 0.0376 BFGS: 339 09:22:29 -30.610517 0.0281 BFGS: 340 09:22:29 -30.611316 0.0315 BFGS: 341 09:22:29 -30.611699 0.0289 BFGS: 342 09:22:29 -30.611986 0.0231 BFGS: 343 09:22:29 -30.612329 0.0182 BFGS: 344 09:22:29 -30.612596 0.0173 BFGS: 345 09:22:29 -30.612725 0.0156 BFGS: 346 09:22:29 -30.612785 0.0124 BFGS: 347 09:22:29 -30.612832 0.0121 BFGS: 348 09:22:29 -30.612870 0.0120 BFGS: 349 09:22:29 -30.612895 0.0122 BFGS: 350 09:22:29 -30.612919 0.0123 BFGS: 351 09:22:29 -30.612957 0.0122 BFGS: 352 09:22:30 -30.613009 0.0116 BFGS: 353 09:22:30 -30.613058 0.0103 BFGS: 354 09:22:30 -30.613090 0.0111 BFGS: 355 09:22:30 -30.613117 0.0113 BFGS: 356 09:22:30 -30.613157 0.0104 BFGS: 357 09:22:30 -30.613223 0.0089 BFGS: 358 09:22:30 -30.613300 0.0078 BFGS: 359 09:22:30 -30.613351 0.0069 BFGS: 360 09:22:30 -30.613369 0.0052 BFGS: 361 09:22:30 -30.613376 0.0043 BFGS: 362 09:22:30 -30.613381 0.0039 BFGS: 363 09:22:30 -30.613386 0.0050 BFGS: 364 09:22:30 -30.613393 0.0053 BFGS: 365 09:22:30 -30.613402 0.0043 BFGS: 366 09:22:31 -30.613413 0.0041 BFGS: 367 09:22:31 -30.613421 0.0033 BFGS: 368 09:22:31 -30.613425 0.0030 BFGS: 369 09:22:31 -30.613428 0.0026 BFGS: 370 09:22:31 -30.613430 0.0019 BFGS: 371 09:22:31 -30.613432 0.0016 BFGS: 372 09:22:31 -30.613433 0.0016 BFGS: 373 09:22:31 -30.613433 0.0018 BFGS: 374 09:22:31 -30.613435 0.0017 BFGS: 375 09:22:31 -30.613436 0.0014 BFGS: 376 09:22:31 -30.613438 0.0013 BFGS: 377 09:22:31 -30.613439 0.0014 BFGS: 378 09:22:31 -30.613439 0.0015 BFGS: 379 09:22:31 -30.613439 0.0015 BFGS: 380 09:22:31 -30.613439 0.0015 BFGS: 381 09:22:32 -30.613439 0.0015 BFGS: 382 09:22:32 -30.613440 0.0015 BFGS: 383 09:22:32 -30.613441 0.0014 BFGS: 384 09:22:32 -30.613441 0.0012 BFGS: 385 09:22:32 -30.613441 0.0011 BFGS: 386 09:22:32 -30.613441 0.0011 BFGS: 387 09:22:32 -30.613441 0.0010 BFGS: 388 09:22:32 -30.613442 0.0010 BFGS: 389 09:22:32 -30.613442 0.0009 BFGS: 390 09:22:32 -30.613442 0.0016 BFGS: 391 09:22:32 -30.613443 0.0021 BFGS: 392 09:22:32 -30.613444 0.0020 BFGS: 393 09:22:32 -30.613445 0.0012 BFGS: 394 09:22:32 -30.613445 0.0003 BFGS: 395 09:22:32 -30.613445 0.0001 BFGS: 396 09:22:33 -30.613445 0.0000 BFGS: 397 09:22:33 -30.613445 0.0000 BFGS: 398 09:22:33 -30.613445 0.0000 BFGS: 399 09:22:33 -30.613445 0.0000 BFGS: 400 09:22:33 -30.613445 0.0000 BFGS: 401 09:22:33 -30.613445 0.0000 BFGS: 402 09:22:33 -30.613445 0.0000 BFGS: 403 09:22:33 -30.613445 0.0000 BFGS: 404 09:22:33 -30.613445 0.0000 BFGS: 405 09:22:33 -30.613445 0.0000 BFGS: 406 09:22:33 -30.613445 0.0000 BFGS: 407 09:22:33 -30.613445 0.0000 Minimization converged after 407 steps. Maximum force component: 7.490999391157691e-10 eV/Angstrom Maximum stress component: 5.8991600124093305e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[7.50000000e-01 1.17184040e-11 3.31290551e-12] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 1.00000000e+00 1.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [3.06083064e-13 7.39713546e-01 1.00000000e+00] [1.00000000e+00 2.39713546e-01 5.00000000e-01] [1.00000000e+00 2.60286454e-01 2.33763409e-11] [3.06107037e-13 7.60286454e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 7.53268634e-01] [7.50000000e-01 1.00000000e+00 7.46731366e-01] [7.50000000e-01 5.00000000e-01 2.46731366e-01] [2.50000000e-01 1.98308037e-11 2.53268634e-01] [5.00000000e-01 2.60286453e-01 1.00000000e+00] [5.00000000e-01 7.60286453e-01 5.00000000e-01] [5.00000000e-01 7.39713547e-01 2.06501483e-13] [5.00000000e-01 2.39713547e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 2.46731366e-01] [7.50000000e-01 8.58224602e-12 2.53268634e-01] [7.50000000e-01 5.00000000e-01 7.53268634e-01] [2.50000000e-01 1.00000000e+00 7.46731366e-01]] cellpar = Cell([[10.384116538703617, -2.894351824987369e-19, -0.17403217767373605], [8.416895978754001e-19, 10.560066409080434, -1.2605487547023309e-17], [0.250223838561892, -1.6059350902970568e-17, 14.93030506980461]]) forces = [[-4.19945460e-10 -7.49099939e-10 2.47871267e-10] [ 4.19945460e-10 -7.49099939e-10 -2.47871267e-10] [ 4.19945460e-10 7.49099939e-10 -2.47871267e-10] [-4.19945460e-10 7.49099939e-10 2.47871267e-10] [-5.02150429e-10 7.91347855e-11 4.66994524e-10] [ 5.02150429e-10 7.91347855e-11 -4.66994524e-10] [ 5.02150429e-10 -7.91347855e-11 -4.66994524e-10] [-5.02150429e-10 -7.91347855e-11 4.66994524e-10] [-4.89944538e-10 2.28819468e-10 1.95019057e-10] [ 4.89944538e-10 2.28819468e-10 -1.95019057e-10] [ 4.89944538e-10 -2.28819468e-10 -1.95019057e-10] [-4.89944538e-10 -2.28819468e-10 1.95019057e-10] [ 8.73676560e-11 1.20820801e-10 2.64915002e-11] [-8.73676560e-11 1.20820801e-10 -2.64915002e-11] [-8.73676560e-11 -1.20820801e-10 -2.64915002e-11] [ 8.73676560e-11 -1.20820801e-10 2.64915002e-11] [ 2.33478025e-10 7.86039775e-11 2.53729987e-10] [-2.33478025e-10 7.86039775e-11 -2.53729987e-10] [-2.33478025e-10 -7.86039775e-11 -2.53729987e-10] [ 2.33478025e-10 -7.86039775e-11 2.53729987e-10]] stress = [-5.89916001e-12 2.55876563e-12 -1.92693297e-12 2.02574240e-31 -2.56263541e-12 6.81132292e-31] energy per atom = -1.5306722656464689 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB4_mP20_14_e_4e, while relaxed is AB4_oC10_65_a_gj. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.