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_001 ==== 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 14:02:11 87.276537 22.233045 BFGS: 1 14:02:12 82.470679 21.207576 BFGS: 2 14:02:13 78.939666 20.456082 BFGS: 3 14:02:14 76.004041 19.837595 BFGS: 4 14:02:15 73.402797 19.295130 BFGS: 5 14:02:16 71.001467 18.800354 BFGS: 6 14:02:16 68.725090 18.337271 BFGS: 7 14:02:17 66.526618 17.895889 BFGS: 8 14:02:18 64.373871 17.468349 BFGS: 9 14:02:19 62.247599 17.050587 BFGS: 10 14:02:20 60.133091 16.641742 BFGS: 11 14:02:20 58.021437 16.233345 BFGS: 12 14:02:20 55.905818 15.826460 BFGS: 13 14:02:20 53.783355 15.419778 BFGS: 14 14:02:21 51.653570 15.012521 BFGS: 15 14:02:21 49.517845 14.604399 BFGS: 16 14:02:22 47.379004 14.195506 BFGS: 17 14:02:22 45.240934 13.786947 BFGS: 18 14:02:23 43.108671 13.378081 BFGS: 19 14:02:24 40.987382 12.970546 BFGS: 20 14:02:24 38.882859 12.565455 BFGS: 21 14:02:24 36.801082 12.164422 BFGS: 22 14:02:25 34.748227 11.769041 BFGS: 23 14:02:25 32.729840 11.378628 BFGS: 24 14:02:26 30.751242 10.996513 BFGS: 25 14:02:27 28.817088 10.621586 BFGS: 26 14:02:28 26.931991 10.256741 BFGS: 27 14:02:28 25.098764 9.901696 BFGS: 28 14:02:29 23.321099 9.557644 BFGS: 29 14:02:29 21.600832 9.225387 BFGS: 30 14:02:30 19.939497 8.904772 BFGS: 31 14:02:31 18.337821 8.596257 BFGS: 32 14:02:32 16.795816 8.299891 BFGS: 33 14:02:32 15.312961 8.015594 BFGS: 34 14:02:32 13.888282 7.743175 BFGS: 35 14:02:33 12.520431 7.482344 BFGS: 36 14:02:33 11.207765 7.232730 BFGS: 37 14:02:33 9.948295 6.996975 BFGS: 38 14:02:33 8.740678 6.767105 BFGS: 39 14:02:34 7.581858 6.547739 BFGS: 40 14:02:34 6.469889 6.337890 BFGS: 41 14:02:34 5.402593 6.138653 BFGS: 42 14:02:34 4.377799 5.945310 BFGS: 43 14:02:34 3.393463 5.759624 BFGS: 44 14:02:35 2.447620 5.581058 BFGS: 45 14:02:36 1.538230 5.409945 BFGS: 46 14:02:36 0.663562 5.243974 BFGS: 47 14:02:37 -0.178203 5.083675 BFGS: 48 14:02:37 -0.988754 4.928627 BFGS: 49 14:02:38 -1.769706 4.778787 BFGS: 50 14:02:38 -2.522530 4.633314 BFGS: 51 14:02:39 -3.248690 4.491710 BFGS: 52 14:02:39 -3.949766 4.352237 BFGS: 53 14:02:40 -4.627922 4.221561 BFGS: 54 14:02:40 -5.283142 4.090873 BFGS: 55 14:02:40 -5.916462 3.964185 BFGS: 56 14:02:41 -6.528814 3.840341 BFGS: 57 14:02:41 -7.121240 3.719309 BFGS: 58 14:02:41 -7.694673 3.601276 BFGS: 59 14:02:42 -8.250085 3.485136 BFGS: 60 14:02:43 -8.788727 3.374095 BFGS: 61 14:02:43 -9.311044 3.264886 BFGS: 62 14:02:44 -9.817434 3.157423 BFGS: 63 14:02:44 -10.308578 3.052608 BFGS: 64 14:02:45 -10.785132 2.950411 BFGS: 65 14:02:46 -11.247735 2.850700 BFGS: 66 14:02:46 -11.696911 2.753450 BFGS: 67 14:02:46 -12.133182 2.658709 BFGS: 68 14:02:47 -12.557014 2.566223 BFGS: 69 14:02:47 -12.968896 2.478973 BFGS: 70 14:02:48 -13.369223 2.391387 BFGS: 71 14:02:48 -13.758280 2.305527 BFGS: 72 14:02:49 -14.136391 2.221917 BFGS: 73 14:02:49 -14.503836 2.140526 BFGS: 74 14:02:49 -14.860985 2.061401 BFGS: 75 14:02:49 -15.207960 1.984341 BFGS: 76 14:02:50 -15.544882 1.909421 BFGS: 77 14:02:50 -15.872113 1.836597 BFGS: 78 14:02:51 -16.189677 1.766050 BFGS: 79 14:02:52 -16.497663 1.697318 BFGS: 80 14:02:52 -16.796239 1.630656 BFGS: 81 14:02:53 -17.085584 1.565799 BFGS: 82 14:02:53 -17.365879 1.537842 BFGS: 83 14:02:54 -17.636425 1.517036 BFGS: 84 14:02:54 -17.893758 1.493952 BFGS: 85 14:02:55 -18.138761 1.472462 BFGS: 86 14:02:55 -18.372147 1.448791 BFGS: 87 14:02:55 -18.594865 1.425136 BFGS: 88 14:02:56 -18.807816 1.400648 BFGS: 89 14:02:56 -19.011492 1.375654 BFGS: 90 14:02:56 -19.206653 1.350035 BFGS: 91 14:02:57 -19.394010 1.323719 BFGS: 92 14:02:57 -19.574209 1.296641 BFGS: 93 14:02:58 -19.747831 1.268759 BFGS: 94 14:02:58 -19.915393 1.240049 BFGS: 95 14:02:58 -20.077349 1.210508 BFGS: 96 14:02:59 -20.234104 1.180458 BFGS: 97 14:02:59 -20.386214 1.152003 BFGS: 98 14:03:00 -20.533788 1.121672 BFGS: 99 14:03:00 -20.677274 1.088480 BFGS: 100 14:03:00 -20.816579 1.054846 BFGS: 101 14:03:01 -20.951900 1.020549 BFGS: 102 14:03:02 -21.083523 0.987506 BFGS: 103 14:03:02 -21.211583 0.952093 BFGS: 104 14:03:03 -21.336011 0.916450 BFGS: 105 14:03:03 -21.456904 0.896397 BFGS: 106 14:03:04 -21.574346 0.896067 BFGS: 107 14:03:05 -21.688389 0.894232 BFGS: 108 14:03:05 -21.799112 0.890968 BFGS: 109 14:03:06 -21.906593 0.886521 BFGS: 110 14:03:06 -22.010849 0.878658 BFGS: 111 14:03:07 -22.111887 0.872138 BFGS: 112 14:03:07 -22.209913 0.863577 BFGS: 113 14:03:08 -22.304457 0.855089 BFGS: 114 14:03:08 -22.395579 0.845406 BFGS: 115 14:03:09 -22.483273 0.834626 BFGS: 116 14:03:09 -22.567517 0.822836 BFGS: 117 14:03:10 -22.648298 0.810114 BFGS: 118 14:03:10 -22.725592 0.796535 BFGS: 119 14:03:10 -22.799384 0.782168 BFGS: 120 14:03:11 -22.869663 0.767076 BFGS: 121 14:03:11 -22.936427 0.751317 BFGS: 122 14:03:12 -22.999689 0.734939 BFGS: 123 14:03:12 -23.059499 0.717989 BFGS: 124 14:03:13 -23.115887 0.700508 BFGS: 125 14:03:13 -23.168964 0.682402 BFGS: 126 14:03:14 -23.218948 0.666094 BFGS: 127 14:03:14 -23.265872 0.646801 BFGS: 128 14:03:14 -23.310019 0.626909 BFGS: 129 14:03:15 -23.351713 0.606314 BFGS: 130 14:03:15 -23.391372 0.584854 BFGS: 131 14:03:16 -23.429523 0.562296 BFGS: 132 14:03:16 -23.466814 0.538317 BFGS: 133 14:03:17 -23.504027 0.512484 BFGS: 134 14:03:17 -23.542074 0.499890 BFGS: 135 14:03:18 -23.581997 0.519014 BFGS: 136 14:03:18 -23.624919 0.534472 BFGS: 137 14:03:18 -23.672095 0.545029 BFGS: 138 14:03:18 -23.724851 0.548699 BFGS: 139 14:03:19 -23.783300 0.542112 BFGS: 140 14:03:19 -23.831663 0.526436 BFGS: 141 14:03:20 -23.874344 0.504085 BFGS: 142 14:03:20 -23.913699 0.476447 BFGS: 143 14:03:20 -23.951028 0.445486 BFGS: 144 14:03:21 -23.987148 0.412661 BFGS: 145 14:03:21 -24.022594 0.384424 BFGS: 146 14:03:22 -24.057723 0.408401 BFGS: 147 14:03:22 -24.092767 0.432198 BFGS: 148 14:03:22 -24.127864 0.450768 BFGS: 149 14:03:23 -24.163082 0.464700 BFGS: 150 14:03:23 -24.198447 0.474620 BFGS: 151 14:03:24 -24.233941 0.481173 BFGS: 152 14:03:24 -24.269540 0.484893 BFGS: 153 14:03:25 -24.305206 0.486291 BFGS: 154 14:03:25 -24.340898 0.485799 BFGS: 155 14:03:25 -24.376563 0.483785 BFGS: 156 14:03:26 -24.412157 0.480524 BFGS: 157 14:03:27 -24.447635 0.476242 BFGS: 158 14:03:27 -24.482950 0.471108 BFGS: 159 14:03:28 -24.518060 0.465249 BFGS: 160 14:03:28 -24.552922 0.458754 BFGS: 161 14:03:29 -24.587496 0.451682 BFGS: 162 14:03:29 -24.621747 0.444072 BFGS: 163 14:03:30 -24.655639 0.435941 BFGS: 164 14:03:30 -24.689141 0.427298 BFGS: 165 14:03:31 -24.722221 0.418141 BFGS: 166 14:03:31 -24.754851 0.408465 BFGS: 167 14:03:31 -24.787002 0.398270 BFGS: 168 14:03:32 -24.818648 0.387560 BFGS: 169 14:03:32 -24.849768 0.376359 BFGS: 170 14:03:33 -24.880318 0.364729 BFGS: 171 14:03:33 -24.910282 0.352691 BFGS: 172 14:03:34 -24.939632 0.340335 BFGS: 173 14:03:34 -24.968341 0.327778 BFGS: 174 14:03:35 -24.996381 0.315176 BFGS: 175 14:03:35 -25.023728 0.312960 BFGS: 176 14:03:36 -25.050359 0.321835 BFGS: 177 14:03:37 -25.076254 0.330684 BFGS: 178 14:03:37 -25.101427 0.339208 BFGS: 179 14:03:38 -25.125741 0.347803 BFGS: 180 14:03:38 -25.149338 0.356357 BFGS: 181 14:03:39 -25.172196 0.364775 BFGS: 182 14:03:39 -25.194330 0.373001 BFGS: 183 14:03:40 -25.215775 0.380970 BFGS: 184 14:03:40 -25.236586 0.388289 BFGS: 185 14:03:41 -25.256823 0.395193 BFGS: 186 14:03:41 -25.276556 0.401832 BFGS: 187 14:03:42 -25.295943 0.407825 BFGS: 188 14:03:42 -25.315118 0.412986 BFGS: 189 14:03:43 -25.334264 0.417100 BFGS: 190 14:03:44 -25.353542 0.419924 BFGS: 191 14:03:44 -25.373217 0.421164 BFGS: 192 14:03:44 -25.393554 0.420436 BFGS: 193 14:03:45 -25.414851 0.417274 BFGS: 194 14:03:45 -25.437442 0.411092 BFGS: 195 14:03:46 -25.461714 0.401085 BFGS: 196 14:03:46 -25.488036 0.386299 BFGS: 197 14:03:47 -25.517046 0.365352 BFGS: 198 14:03:47 -25.547363 0.337404 BFGS: 199 14:03:47 -25.576047 0.312243 BFGS: 200 14:03:48 -25.603497 0.287974 BFGS: 201 14:03:48 -25.630012 0.277717 BFGS: 202 14:03:49 -25.655714 0.262921 BFGS: 203 14:03:49 -25.680552 0.235866 BFGS: 204 14:03:50 -25.703764 0.219038 BFGS: 205 14:03:50 -25.722403 0.195306 BFGS: 206 14:03:51 -25.729735 0.172447 BFGS: 207 14:03:51 -25.736585 0.144837 BFGS: 208 14:03:51 -25.741401 0.161148 BFGS: 209 14:03:51 -25.747190 0.177543 BFGS: 210 14:03:51 -25.758200 0.199739 BFGS: 211 14:03:51 -25.770084 0.218828 BFGS: 212 14:03:51 -25.782112 0.234030 BFGS: 213 14:03:51 -25.794582 0.248003 BFGS: 214 14:03:51 -25.807492 0.256298 BFGS: 215 14:03:52 -25.820821 0.262426 BFGS: 216 14:03:52 -25.834626 0.266063 BFGS: 217 14:03:53 -25.848906 0.272151 BFGS: 218 14:03:53 -25.863731 0.289137 BFGS: 219 14:03:54 -25.877837 0.302684 BFGS: 220 14:03:54 -25.891869 0.314075 BFGS: 221 14:03:54 -25.905799 0.331363 BFGS: 222 14:03:55 -25.919512 0.347263 BFGS: 223 14:03:55 -25.933383 0.363781 BFGS: 224 14:03:56 -25.947399 0.380734 BFGS: 225 14:03:56 -25.961587 0.398327 BFGS: 226 14:03:57 -25.976593 0.417046 BFGS: 227 14:03:57 -25.993054 0.436333 BFGS: 228 14:03:58 -26.011619 0.456415 BFGS: 229 14:03:58 -26.032673 0.477204 BFGS: 230 14:03:59 -26.056473 0.498721 BFGS: 231 14:03:59 -26.083158 0.520888 BFGS: 232 14:03:59 -26.112818 0.543604 BFGS: 233 14:03:59 -26.145505 0.566734 BFGS: 234 14:04:00 -26.181252 0.590120 BFGS: 235 14:04:00 -26.220069 0.613591 BFGS: 236 14:04:00 -26.261943 0.636966 BFGS: 237 14:04:01 -26.306844 0.660058 BFGS: 238 14:04:01 -26.354718 0.682677 BFGS: 239 14:04:01 -26.405490 0.704644 BFGS: 240 14:04:01 -26.459069 0.725787 BFGS: 241 14:04:01 -26.515345 0.745944 BFGS: 242 14:04:01 -26.574192 0.764966 BFGS: 243 14:04:01 -26.635473 0.782727 BFGS: 244 14:04:02 -26.699038 0.799116 BFGS: 245 14:04:02 -26.764731 0.814046 BFGS: 246 14:04:02 -26.832389 0.827447 BFGS: 247 14:04:02 -26.901844 0.839270 BFGS: 248 14:04:02 -26.972927 0.849483 BFGS: 249 14:04:02 -27.045463 0.858069 BFGS: 250 14:04:02 -27.119276 0.865027 BFGS: 251 14:04:03 -27.194189 0.870364 BFGS: 252 14:04:03 -27.270020 0.874095 BFGS: 253 14:04:03 -27.346585 0.876240 BFGS: 254 14:04:03 -27.423695 0.876821 BFGS: 255 14:04:03 -27.501161 0.875855 BFGS: 256 14:04:03 -27.578790 0.873345 BFGS: 257 14:04:03 -27.656447 0.868544 BFGS: 258 14:04:03 -27.734521 0.862386 BFGS: 259 14:04:03 -27.812614 0.854735 BFGS: 260 14:04:03 -27.890681 0.848945 BFGS: 261 14:04:04 -27.968512 0.860788 BFGS: 262 14:04:04 -28.045982 0.871675 BFGS: 263 14:04:04 -28.122934 0.881523 BFGS: 264 14:04:04 -28.199239 0.890272 BFGS: 265 14:04:04 -28.274766 0.897870 BFGS: 266 14:04:04 -28.349936 0.904396 BFGS: 267 14:04:04 -28.424507 0.909760 BFGS: 268 14:04:04 -28.498087 0.913483 BFGS: 269 14:04:04 -28.569805 0.915981 BFGS: 270 14:04:04 -28.640558 0.917433 BFGS: 271 14:04:04 -28.709821 0.917609 BFGS: 272 14:04:04 -28.777846 0.916608 BFGS: 273 14:04:04 -28.844420 0.914376 BFGS: 274 14:04:05 -28.909785 0.910863 BFGS: 275 14:04:05 -28.973923 0.905797 BFGS: 276 14:04:05 -29.036197 0.899824 BFGS: 277 14:04:05 -29.097133 0.892892 BFGS: 278 14:04:05 -29.156433 0.884833 BFGS: 279 14:04:06 -29.214294 0.875689 BFGS: 280 14:04:06 -29.270587 0.865414 BFGS: 281 14:04:06 -29.325451 0.854073 BFGS: 282 14:04:06 -29.378678 0.841334 BFGS: 283 14:04:06 -29.430607 0.827654 BFGS: 284 14:04:07 -29.480825 0.813066 BFGS: 285 14:04:07 -29.529544 0.797474 BFGS: 286 14:04:07 -29.577016 0.780480 BFGS: 287 14:04:08 -29.623068 0.762087 BFGS: 288 14:04:08 -29.667832 0.742257 BFGS: 289 14:04:09 -29.711293 0.720892 BFGS: 290 14:04:09 -29.753574 0.697854 BFGS: 291 14:04:09 -29.794726 0.672947 BFGS: 292 14:04:10 -29.834894 0.645932 BFGS: 293 14:04:10 -29.874203 0.616847 BFGS: 294 14:04:11 -29.910531 0.586539 BFGS: 295 14:04:11 -29.943794 0.556419 BFGS: 296 14:04:11 -29.974269 0.526218 BFGS: 297 14:04:12 -30.002775 0.496298 BFGS: 298 14:04:12 -30.029661 0.467303 BFGS: 299 14:04:13 -30.055361 0.438100 BFGS: 300 14:04:13 -30.080200 0.409612 BFGS: 301 14:04:14 -30.104373 0.381332 BFGS: 302 14:04:14 -30.128082 0.382583 BFGS: 303 14:04:14 -30.151527 0.396649 BFGS: 304 14:04:14 -30.174714 0.407605 BFGS: 305 14:04:15 -30.197754 0.415119 BFGS: 306 14:04:15 -30.220618 0.419731 BFGS: 307 14:04:16 -30.243345 0.421279 BFGS: 308 14:04:16 -30.265883 0.420155 BFGS: 309 14:04:17 -30.288219 0.416296 BFGS: 310 14:04:17 -30.310285 0.409996 BFGS: 311 14:04:18 -30.332032 0.401245 BFGS: 312 14:04:18 -30.353377 0.390268 BFGS: 313 14:04:19 -30.374246 0.377083 BFGS: 314 14:04:19 -30.394543 0.361861 BFGS: 315 14:04:20 -30.414174 0.344633 BFGS: 316 14:04:20 -30.433058 0.327441 BFGS: 317 14:04:21 -30.451114 0.306788 BFGS: 318 14:04:21 -30.468089 0.284619 BFGS: 319 14:04:21 -30.484065 0.259059 BFGS: 320 14:04:22 -30.498712 0.233056 BFGS: 321 14:04:22 -30.512209 0.206029 BFGS: 322 14:04:23 -30.524295 0.187440 BFGS: 323 14:04:23 -30.534809 0.185595 BFGS: 324 14:04:24 -30.543707 0.183709 BFGS: 325 14:04:24 -30.551193 0.181737 BFGS: 326 14:04:24 -30.557160 0.178172 BFGS: 327 14:04:25 -30.563458 0.169539 BFGS: 328 14:04:25 -30.572370 0.153568 BFGS: 329 14:04:25 -30.583292 0.124860 BFGS: 330 14:04:26 -30.591313 0.114291 BFGS: 331 14:04:26 -30.596597 0.100143 BFGS: 332 14:04:26 -30.599756 0.073534 BFGS: 333 14:04:27 -30.603204 0.045148 BFGS: 334 14:04:27 -30.605301 0.043249 BFGS: 335 14:04:27 -30.606550 0.044909 BFGS: 336 14:04:27 -30.607089 0.045538 BFGS: 337 14:04:27 -30.607970 0.043303 BFGS: 338 14:04:28 -30.609182 0.037649 BFGS: 339 14:04:28 -30.610517 0.028114 BFGS: 340 14:04:29 -30.611316 0.031526 BFGS: 341 14:04:29 -30.611699 0.028868 BFGS: 342 14:04:30 -30.611986 0.023067 BFGS: 343 14:04:30 -30.612329 0.018200 BFGS: 344 14:04:31 -30.612596 0.017289 BFGS: 345 14:04:31 -30.612725 0.015566 BFGS: 346 14:04:31 -30.612785 0.012384 BFGS: 347 14:04:31 -30.612832 0.012115 BFGS: 348 14:04:31 -30.612870 0.012035 BFGS: 349 14:04:31 -30.612895 0.012154 BFGS: 350 14:04:31 -30.612919 0.012267 BFGS: 351 14:04:31 -30.612957 0.012180 BFGS: 352 14:04:31 -30.613009 0.011558 BFGS: 353 14:04:31 -30.613058 0.010275 BFGS: 354 14:04:31 -30.613090 0.011109 BFGS: 355 14:04:31 -30.613117 0.011292 BFGS: 356 14:04:31 -30.613157 0.010437 BFGS: 357 14:04:31 -30.613223 0.008868 BFGS: 358 14:04:32 -30.613300 0.007823 BFGS: 359 14:04:32 -30.613351 0.006855 BFGS: 360 14:04:32 -30.613369 0.005226 BFGS: 361 14:04:32 -30.613376 0.004295 BFGS: 362 14:04:32 -30.613381 0.003945 BFGS: 363 14:04:32 -30.613386 0.005002 BFGS: 364 14:04:32 -30.613393 0.005266 BFGS: 365 14:04:32 -30.613402 0.004298 BFGS: 366 14:04:33 -30.613413 0.004090 BFGS: 367 14:04:33 -30.613421 0.003334 BFGS: 368 14:04:33 -30.613425 0.003004 BFGS: 369 14:04:34 -30.613428 0.002571 BFGS: 370 14:04:34 -30.613430 0.001928 BFGS: 371 14:04:34 -30.613432 0.001553 BFGS: 372 14:04:35 -30.613433 0.001615 BFGS: 373 14:04:35 -30.613433 0.001770 BFGS: 374 14:04:35 -30.613435 0.001663 BFGS: 375 14:04:36 -30.613436 0.001381 BFGS: 376 14:04:36 -30.613438 0.001321 BFGS: 377 14:04:36 -30.613439 0.001397 BFGS: 378 14:04:36 -30.613439 0.001481 BFGS: 379 14:04:36 -30.613439 0.001502 BFGS: 380 14:04:37 -30.613439 0.001524 BFGS: 381 14:04:37 -30.613439 0.001535 BFGS: 382 14:04:37 -30.613440 0.001504 BFGS: 383 14:04:38 -30.613441 0.001386 BFGS: 384 14:04:38 -30.613441 0.001213 BFGS: 385 14:04:38 -30.613441 0.001108 BFGS: 386 14:04:39 -30.613441 0.001072 BFGS: 387 14:04:39 -30.613441 0.001039 BFGS: 388 14:04:39 -30.613442 0.000971 BFGS: 389 14:04:39 -30.613442 0.000905 BFGS: 390 14:04:39 -30.613442 0.001593 BFGS: 391 14:04:39 -30.613443 0.002104 BFGS: 392 14:04:39 -30.613444 0.002005 BFGS: 393 14:04:39 -30.613445 0.001206 BFGS: 394 14:04:39 -30.613445 0.000344 BFGS: 395 14:04:40 -30.613445 0.000067 BFGS: 396 14:04:40 -30.613445 0.000044 BFGS: 397 14:04:40 -30.613445 0.000010 BFGS: 398 14:04:41 -30.613445 0.000004 BFGS: 399 14:04:41 -30.613445 0.000004 BFGS: 400 14:04:41 -30.613445 0.000003 BFGS: 401 14:04:41 -30.613445 0.000003 BFGS: 402 14:04:41 -30.613445 0.000003 BFGS: 403 14:04:41 -30.613445 0.000002 BFGS: 404 14:04:41 -30.613445 0.000001 BFGS: 405 14:04:41 -30.613445 0.000000 BFGS: 406 14:04:41 -30.613445 0.000000 BFGS: 407 14:04:41 -30.613445 0.000000 Minimization converged after 407 steps. Maximum force component: 7.490953415022468e-10 eV/Angstrom Maximum stress component: 5.899169576398957e-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 1.17195142e-11 3.31334959e-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] [3.07339345e-13 7.39713546e-01 1.00000000e+00] [1.00000000e+00 2.39713546e-01 5.00000000e-01] [1.00000000e+00 2.60286454e-01 2.33770471e-11] [3.07737428e-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 2.06279438e-13] [5.00000000e-01 2.39713547e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 2.46731366e-01] [7.50000000e-01 8.58491056e-12 2.53268634e-01] [7.50000000e-01 5.00000000e-01 7.53268634e-01] [2.50000000e-01 1.00000000e+00 7.46731366e-01]] cellpar = Cell([[10.3841165387036, -1.1398175368562633e-18, -0.17403217767471038], [1.805436168819753e-18, 10.560066409080436, -2.3533606984732747e-17], [0.25022383856328995, -3.040797137770133e-17, 14.93030506980459]]) forces = [[-4.19978157e-10 -7.49095342e-10 2.47866263e-10] [ 4.19978157e-10 -7.49095342e-10 -2.47866263e-10] [ 4.19978157e-10 7.49095342e-10 -2.47866263e-10] [-4.19978157e-10 7.49095342e-10 2.47866263e-10] [-5.02143094e-10 7.91173620e-11 4.66991230e-10] [ 5.02143094e-10 7.91173620e-11 -4.66991230e-10] [ 5.02143094e-10 -7.91173620e-11 -4.66991230e-10] [-5.02143094e-10 -7.91173620e-11 4.66991230e-10] [-4.89933290e-10 2.28820862e-10 1.95003597e-10] [ 4.89933290e-10 2.28820862e-10 -1.95003597e-10] [ 4.89933290e-10 -2.28820862e-10 -1.95003597e-10] [-4.89933290e-10 -2.28820862e-10 1.95003597e-10] [ 8.73716869e-11 1.20799984e-10 2.64889874e-11] [-8.73716869e-11 1.20799984e-10 -2.64889874e-11] [-8.73716869e-11 -1.20799984e-10 -2.64889874e-11] [ 8.73716869e-11 -1.20799984e-10 2.64889874e-11] [ 2.33489829e-10 7.86041994e-11 2.53741117e-10] [-2.33489829e-10 7.86041994e-11 -2.53741117e-10] [-2.33489829e-10 -7.86041994e-11 -2.53741117e-10] [ 2.33489829e-10 -7.86041994e-11 2.53741117e-10]] stress = [-5.89916958e-12 2.55878926e-12 -1.92671904e-12 4.34524542e-31 -2.56263524e-12 1.46104427e-30] energy per atom = -1.530672265646467 =============================================== 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.