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