element(s): ['Cl', 'I', 'K'] AFLOW prototype label: A4BC_mP24_14_4e_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.015', '1.1021437', '0.49397618', '77.8464', '0.75162822', '0.31850462', '0.51693028', '0.78573557', '0.61974872', '0.90387898', '0.5901486', '0.51672318', '0.66101239', '0.95739635', '0.41239588', '0.75494575', '0.76087798', '0.46908276', '0.71671818', '0.96856808', '0.12404718', '0.73396246'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'I', 'K'] representative atom coordinates = [[0.24837178 0.31850462 0.7314415 ] [0.21426443 0.61974872 0.31038545] [0.4098514 0.51672318 0.74883901] [0.04260365 0.41239588 0.2876579 ] [0.23912202 0.46908276 0.52240384] [0.03143192 0.12404718 0.29746946]] spacegroup = 14 cell = [[13.2473, 0, 0], [0, 14.3444, 0], [-1.790331874193, 0, 6.1747905705577]] ========================================= Step Time Energy fmax BFGS: 0 16:50:48 149.067034 28.903252 BFGS: 1 16:50:48 131.875063 24.805061 BFGS: 2 16:50:49 116.391382 22.684161 BFGS: 3 16:50:49 101.914897 20.290831 BFGS: 4 16:50:50 88.965143 18.231515 BFGS: 5 16:50:51 77.284200 16.409818 BFGS: 6 16:50:51 66.692992 14.804764 BFGS: 7 16:50:52 57.045721 13.389769 BFGS: 8 16:50:53 48.254956 12.134436 BFGS: 9 16:50:54 40.443294 11.044275 BFGS: 10 16:50:55 33.443251 10.080974 BFGS: 11 16:50:55 27.139783 9.217379 BFGS: 12 16:50:56 21.446439 8.437684 BFGS: 13 16:50:57 16.296944 7.721167 BFGS: 14 16:50:57 11.638033 7.062103 BFGS: 15 16:50:58 7.425435 6.452978 BFGS: 16 16:50:59 3.621439 5.888723 BFGS: 17 16:51:00 0.191367 5.368099 BFGS: 18 16:51:00 -2.893040 4.887185 BFGS: 19 16:51:01 -5.663165 4.437112 BFGS: 20 16:51:02 -8.137231 4.022016 BFGS: 21 16:51:03 -10.338646 3.638794 BFGS: 22 16:51:04 -12.288959 3.285200 BFGS: 23 16:51:05 -14.008774 2.966399 BFGS: 24 16:51:06 -15.514738 2.671777 BFGS: 25 16:51:07 -16.824581 2.406220 BFGS: 26 16:51:07 -17.961852 2.167526 BFGS: 27 16:51:07 -18.945864 1.953865 BFGS: 28 16:51:07 -19.796540 1.763054 BFGS: 29 16:51:08 -20.533319 1.604269 BFGS: 30 16:51:08 -21.175573 1.513733 BFGS: 31 16:51:09 -21.740833 1.433357 BFGS: 32 16:51:09 -22.244592 1.361868 BFGS: 33 16:51:10 -22.701048 1.297132 BFGS: 34 16:51:10 -23.121619 1.239058 BFGS: 35 16:51:11 -23.515355 1.221147 BFGS: 36 16:51:11 -23.889713 1.283766 BFGS: 37 16:51:12 -24.250731 1.341597 BFGS: 38 16:51:13 -24.602951 1.393226 BFGS: 39 16:51:14 -24.949891 1.438070 BFGS: 40 16:51:15 -25.294513 1.476184 BFGS: 41 16:51:15 -25.638951 1.508038 BFGS: 42 16:51:16 -25.984416 1.533773 BFGS: 43 16:51:17 -26.331917 1.553668 BFGS: 44 16:51:17 -26.681864 1.570776 BFGS: 45 16:51:18 -27.031150 1.579246 BFGS: 46 16:51:19 -27.379277 1.581845 BFGS: 47 16:51:19 -27.725588 1.578461 BFGS: 48 16:51:19 -28.069100 1.568966 BFGS: 49 16:51:20 -28.408607 1.553272 BFGS: 50 16:51:21 -28.742775 1.531380 BFGS: 51 16:51:21 -29.070782 1.503466 BFGS: 52 16:51:22 -29.390802 1.469755 BFGS: 53 16:51:22 -29.701575 1.430646 BFGS: 54 16:51:23 -30.002144 1.389392 BFGS: 55 16:51:24 -30.292366 1.341908 BFGS: 56 16:51:24 -30.570897 1.291320 BFGS: 57 16:51:25 -30.838242 1.240975 BFGS: 58 16:51:26 -31.092881 1.191961 BFGS: 59 16:51:26 -31.335753 1.135926 BFGS: 60 16:51:27 -31.566631 1.079946 BFGS: 61 16:51:28 -31.785874 1.024682 BFGS: 62 16:51:28 -31.994047 0.970686 BFGS: 63 16:51:29 -32.191505 0.918462 BFGS: 64 16:51:30 -32.378714 0.868310 BFGS: 65 16:51:30 -32.556174 0.820491 BFGS: 66 16:51:31 -32.724393 0.775172 BFGS: 67 16:51:31 -32.883834 0.732470 BFGS: 68 16:51:32 -33.035065 0.697407 BFGS: 69 16:51:32 -33.178408 0.659079 BFGS: 70 16:51:33 -33.314389 0.623316 BFGS: 71 16:51:33 -33.443204 0.590233 BFGS: 72 16:51:34 -33.565479 0.559426 BFGS: 73 16:51:34 -33.681853 0.530571 BFGS: 74 16:51:34 -33.792655 0.503752 BFGS: 75 16:51:35 -33.898551 0.478450 BFGS: 76 16:51:35 -34.000104 0.474748 BFGS: 77 16:51:35 -34.097884 0.479185 BFGS: 78 16:51:36 -34.192445 0.482941 BFGS: 79 16:51:37 -34.284329 0.485658 BFGS: 80 16:51:37 -34.374059 0.486959 BFGS: 81 16:51:37 -34.462140 0.486448 BFGS: 82 16:51:37 -34.549069 0.483725 BFGS: 83 16:51:38 -34.635399 0.478374 BFGS: 84 16:51:38 -34.721626 0.469943 BFGS: 85 16:51:39 -34.808530 0.457873 BFGS: 86 16:51:39 -34.897205 0.441707 BFGS: 87 16:51:40 -34.988754 0.429617 BFGS: 88 16:51:40 -35.085552 0.426176 BFGS: 89 16:51:41 -35.190293 0.423107 BFGS: 90 16:51:41 -35.284683 0.422120 BFGS: 91 16:51:42 -35.372170 0.419345 BFGS: 92 16:51:43 -35.453415 0.415569 BFGS: 93 16:51:43 -35.525519 0.410913 BFGS: 94 16:51:44 -35.589780 0.405571 BFGS: 95 16:51:44 -35.646958 0.399748 BFGS: 96 16:51:45 -35.697844 0.393507 BFGS: 97 16:51:45 -35.743334 0.386689 BFGS: 98 16:51:46 -35.784595 0.378955 BFGS: 99 16:51:46 -35.822916 0.370954 BFGS: 100 16:51:47 -35.862166 0.361045 BFGS: 101 16:51:47 -35.905278 0.350511 BFGS: 102 16:51:48 -35.954125 0.340101 BFGS: 103 16:51:48 -36.008854 0.330450 BFGS: 104 16:51:49 -36.068554 0.359055 BFGS: 105 16:51:49 -36.132294 0.395875 BFGS: 106 16:51:49 -36.198475 0.425743 BFGS: 107 16:51:49 -36.266746 0.450304 BFGS: 108 16:51:49 -36.336465 0.468794 BFGS: 109 16:51:49 -36.407136 0.480911 BFGS: 110 16:51:49 -36.478331 0.486612 BFGS: 111 16:51:50 -36.549653 0.485993 BFGS: 112 16:51:50 -36.620709 0.479214 BFGS: 113 16:51:50 -36.691101 0.497175 BFGS: 114 16:51:51 -36.760424 0.524902 BFGS: 115 16:51:51 -36.828275 0.549978 BFGS: 116 16:51:51 -36.894863 0.572006 BFGS: 117 16:51:52 -36.958423 0.590903 BFGS: 118 16:51:52 -37.018473 0.605804 BFGS: 119 16:51:52 -37.077607 0.616548 BFGS: 120 16:51:53 -37.135226 0.622807 BFGS: 121 16:51:53 -37.191685 0.624573 BFGS: 122 16:51:53 -37.247620 0.622028 BFGS: 123 16:51:53 -37.303779 0.615094 BFGS: 124 16:51:54 -37.361032 0.604373 BFGS: 125 16:51:54 -37.420126 0.590744 BFGS: 126 16:51:54 -37.481625 0.575207 BFGS: 127 16:51:55 -37.546115 0.561947 BFGS: 128 16:51:55 -37.611568 0.544951 BFGS: 129 16:51:55 -37.681331 0.528066 BFGS: 130 16:51:55 -37.754286 0.511801 BFGS: 131 16:51:56 -37.829790 0.512741 BFGS: 132 16:51:56 -37.907653 0.546579 BFGS: 133 16:51:57 -37.986556 0.576970 BFGS: 134 16:51:57 -38.066762 0.602108 BFGS: 135 16:51:57 -38.147351 0.620262 BFGS: 136 16:51:58 -38.227236 0.629356 BFGS: 137 16:51:58 -38.305196 0.626993 BFGS: 138 16:51:59 -38.379733 0.610573 BFGS: 139 16:51:59 -38.449533 0.577707 BFGS: 140 16:51:59 -38.513987 0.526941 BFGS: 141 16:51:59 -38.574106 0.459070 BFGS: 142 16:52:00 -38.633419 0.399165 BFGS: 143 16:52:00 -38.697616 0.381613 BFGS: 144 16:52:00 -38.771503 0.413372 BFGS: 145 16:52:00 -38.851676 0.402918 BFGS: 146 16:52:00 -38.912278 0.460172 BFGS: 147 16:52:00 -38.961470 0.469197 BFGS: 148 16:52:00 -39.001250 0.423042 BFGS: 149 16:52:00 -39.033527 0.349510 BFGS: 150 16:52:00 -39.060491 0.258278 BFGS: 151 16:52:00 -39.084014 0.209524 BFGS: 152 16:52:00 -39.105575 0.206168 BFGS: 153 16:52:00 -39.124288 0.200696 BFGS: 154 16:52:01 -39.137559 0.195141 BFGS: 155 16:52:01 -39.151898 0.187070 BFGS: 156 16:52:01 -39.163884 0.179129 BFGS: 157 16:52:01 -39.179376 0.167153 BFGS: 158 16:52:01 -39.194020 0.154896 BFGS: 159 16:52:01 -39.204975 0.157493 BFGS: 160 16:52:01 -39.213172 0.167293 BFGS: 161 16:52:01 -39.220967 0.159350 BFGS: 162 16:52:02 -39.230331 0.140624 BFGS: 163 16:52:02 -39.241927 0.127519 BFGS: 164 16:52:02 -39.255375 0.109717 BFGS: 165 16:52:02 -39.267351 0.129305 BFGS: 166 16:52:02 -39.277861 0.167446 BFGS: 167 16:52:02 -39.287874 0.193930 BFGS: 168 16:52:03 -39.298049 0.189148 BFGS: 169 16:52:03 -39.308518 0.177205 BFGS: 170 16:52:03 -39.319262 0.179751 BFGS: 171 16:52:03 -39.330371 0.181580 BFGS: 172 16:52:04 -39.341050 0.152605 BFGS: 173 16:52:04 -39.349231 0.135695 BFGS: 174 16:52:04 -39.355557 0.108681 BFGS: 175 16:52:04 -39.359787 0.086427 BFGS: 176 16:52:04 -39.363892 0.092496 BFGS: 177 16:52:04 -39.366925 0.085016 BFGS: 178 16:52:04 -39.370453 0.112015 BFGS: 179 16:52:04 -39.373699 0.125172 BFGS: 180 16:52:04 -39.377388 0.109005 BFGS: 181 16:52:04 -39.381488 0.116283 BFGS: 182 16:52:04 -39.385914 0.128857 BFGS: 183 16:52:04 -39.389909 0.109317 BFGS: 184 16:52:05 -39.393690 0.082143 BFGS: 185 16:52:05 -39.397441 0.089111 BFGS: 186 16:52:05 -39.400565 0.103919 BFGS: 187 16:52:05 -39.403104 0.093447 BFGS: 188 16:52:06 -39.405019 0.066299 BFGS: 189 16:52:06 -39.406709 0.072623 BFGS: 190 16:52:06 -39.410402 0.119818 BFGS: 191 16:52:07 -39.413498 0.128067 BFGS: 192 16:52:07 -39.416022 0.072773 BFGS: 193 16:52:07 -39.416748 0.030749 BFGS: 194 16:52:08 -39.417029 0.032317 BFGS: 195 16:52:08 -39.417385 0.033829 BFGS: 196 16:52:08 -39.418184 0.063716 BFGS: 197 16:52:09 -39.419736 0.093873 BFGS: 198 16:52:09 -39.422063 0.103279 BFGS: 199 16:52:09 -39.424081 0.071423 BFGS: 200 16:52:10 -39.424925 0.026873 BFGS: 201 16:52:10 -39.425171 0.026547 BFGS: 202 16:52:11 -39.425418 0.025949 BFGS: 203 16:52:11 -39.425917 0.028644 BFGS: 204 16:52:11 -39.426671 0.039499 BFGS: 205 16:52:12 -39.427377 0.031228 BFGS: 206 16:52:12 -39.427689 0.017073 BFGS: 207 16:52:12 -39.427780 0.016111 BFGS: 208 16:52:12 -39.427850 0.016950 BFGS: 209 16:52:13 -39.428012 0.017237 BFGS: 210 16:52:13 -39.428319 0.022253 BFGS: 211 16:52:13 -39.428781 0.023477 BFGS: 212 16:52:14 -39.429157 0.014123 BFGS: 213 16:52:14 -39.429293 0.007133 BFGS: 214 16:52:14 -39.429317 0.007080 BFGS: 215 16:52:14 -39.429325 0.006890 BFGS: 216 16:52:15 -39.429340 0.006480 BFGS: 217 16:52:15 -39.429363 0.005812 BFGS: 218 16:52:15 -39.429394 0.004945 BFGS: 219 16:52:16 -39.429422 0.005457 BFGS: 220 16:52:16 -39.429437 0.004636 BFGS: 221 16:52:16 -39.429443 0.004444 BFGS: 222 16:52:16 -39.429448 0.004189 BFGS: 223 16:52:16 -39.429457 0.003676 BFGS: 224 16:52:17 -39.429471 0.003661 BFGS: 225 16:52:17 -39.429485 0.003666 BFGS: 226 16:52:17 -39.429492 0.001743 BFGS: 227 16:52:17 -39.429493 0.001179 BFGS: 228 16:52:18 -39.429494 0.001162 BFGS: 229 16:52:18 -39.429494 0.001121 BFGS: 230 16:52:18 -39.429495 0.000994 BFGS: 231 16:52:18 -39.429496 0.001071 BFGS: 232 16:52:18 -39.429497 0.000960 BFGS: 233 16:52:18 -39.429498 0.000463 BFGS: 234 16:52:19 -39.429498 0.000190 BFGS: 235 16:52:19 -39.429498 0.000181 BFGS: 236 16:52:19 -39.429498 0.000176 BFGS: 237 16:52:19 -39.429498 0.000157 BFGS: 238 16:52:19 -39.429498 0.000147 BFGS: 239 16:52:19 -39.429498 0.000156 BFGS: 240 16:52:19 -39.429498 0.000139 BFGS: 241 16:52:19 -39.429498 0.000119 BFGS: 242 16:52:19 -39.429498 0.000113 BFGS: 243 16:52:19 -39.429498 0.000109 BFGS: 244 16:52:19 -39.429498 0.000101 BFGS: 245 16:52:19 -39.429498 0.000087 BFGS: 246 16:52:19 -39.429498 0.000068 BFGS: 247 16:52:20 -39.429498 0.000067 BFGS: 248 16:52:20 -39.429498 0.000040 BFGS: 249 16:52:20 -39.429498 0.000010 BFGS: 250 16:52:20 -39.429498 0.000001 BFGS: 251 16:52:20 -39.429498 0.000000 BFGS: 252 16:52:20 -39.429498 0.000000 BFGS: 253 16:52:20 -39.429498 0.000000 BFGS: 254 16:52:20 -39.429498 0.000000 Minimization converged after 254 steps. Maximum force component: 4.615116459658256e-09 eV/Angstrom Maximum stress component: 6.801661165943962e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'I', 'I', 'I', 'I', 'K', 'K', 'K', 'K'] basis = [[0.10827437 0.31977675 0.80413719] [0.89172563 0.81977675 0.69586281] [0.89172563 0.68022325 0.19586281] [0.10827437 0.18022325 0.30413719] [0.24062082 0.6850905 0.37031041] [0.75937918 0.1850905 0.12968959] [0.75937918 0.3149095 0.62968959] [0.24062082 0.8149095 0.87031041] [0.476454 0.64049835 0.988227 ] [0.523546 0.14049835 0.511773 ] [0.523546 0.35950165 0.011773 ] [0.476454 0.85950165 0.488227 ] [0.92080451 0.43106039 0.21040225] [0.07919549 0.93106039 0.28959775] [0.07919549 0.56893961 0.78959775] [0.92080451 0.06893961 0.71040225] [0.30420187 0.44837699 0.40210093] [0.69579813 0.94837699 0.09789907] [0.69579813 0.55162301 0.59789907] [0.30420187 0.05162301 0.90210093] [0.92715852 0.06340539 0.21357926] [0.07284148 0.56340539 0.28642074] [0.07284148 0.93659461 0.78642074] [0.92715852 0.43659461 0.71357926]] cellpar = Cell([[12.736985301711195, 2.200152857291652e-18, 0.03668791994023043], [8.862634786928063e-18, 18.615710074984015, -2.3765370640360882e-17], [-1.6513950132757123, -1.9970163072318756e-17, 6.235618556342974]]) forces = [[-2.07135785e-09 -1.91406072e-10 -1.25427288e-09] [ 2.07135785e-09 -1.91406072e-10 1.25427288e-09] [ 2.07135785e-09 1.91406072e-10 1.25427288e-09] [-2.07135785e-09 1.91406072e-10 -1.25427288e-09] [-1.06936723e-09 1.23011176e-09 1.35646459e-09] [ 1.06936723e-09 1.23011176e-09 -1.35646459e-09] [ 1.06936723e-09 -1.23011176e-09 -1.35646459e-09] [-1.06936723e-09 -1.23011176e-09 1.35646459e-09] [-1.66775153e-10 -1.53239306e-10 -4.61511646e-09] [ 1.66775153e-10 -1.53239306e-10 4.61511646e-09] [ 1.66775153e-10 1.53239306e-10 4.61511646e-09] [-1.66775153e-10 1.53239306e-10 -4.61511646e-09] [-1.98126327e-09 -3.55250406e-09 2.91614097e-10] [ 1.98126327e-09 -3.55250406e-09 -2.91614097e-10] [ 1.98126327e-09 3.55250406e-09 -2.91614097e-10] [-1.98126327e-09 3.55250406e-09 2.91614097e-10] [-2.55893987e-09 3.85391992e-09 -4.15533622e-10] [ 2.55893987e-09 3.85391992e-09 4.15533622e-10] [ 2.55893987e-09 -3.85391992e-09 4.15533622e-10] [-2.55893987e-09 -3.85391992e-09 -4.15533622e-10] [-3.39837248e-09 2.70807387e-10 -1.68675580e-09] [ 3.39837248e-09 2.70807387e-10 1.68675580e-09] [ 3.39837248e-09 -2.70807387e-10 1.68675580e-09] [-3.39837248e-09 -2.70807387e-10 -1.68675580e-09]] stress = [ 6.80166117e-11 1.43614082e-11 -2.25420777e-11 -8.69918650e-30 2.16724741e-11 -1.76092972e-29] energy per atom = -1.6428957630301693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A4BC_mP24_14_4e_e_e, while relaxed is A4BC_oC48_64_4f_f_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.