element(s): ['Cl', 'I'] AFLOW prototype label: AB_mP16_14_2e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['12.8302', '0.41315022', '0.91465449', '112.6443', '0.10891175', '0.33720201', '0.89066101', '0.43729588', '0.69884684', '0.32794977', '0.19271709', '0.14029306', '0.10912482', '0.28355695', '0.91883072', '0.35454434'] Parameter values for parameter set 1: ['9.6302', '0.87972212', '0.88766588', '88.8605', '0.71998783', '0.2044884', '0.6463665', '0.10937205', '0.28266946', '0.88789281', '0.47719872', '0.12229289', '0.74924388', '0.20534029', '0.019411033', '0.8618362'] Parameter values for parameter set 2: ['12.997', '0.38190352', '0.99846888', '109.3041', '0.068749294', '0.35815977', '0.91726835', '0.44023939', '0.44425624', '0.60629222', '0.19443378', '0.37823404', '0.81466487', '0.28953172', '0.60087325', '0.65604776'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'I', 'I'] representative atom coordinates = [[8.9108825e-01 3.3720201e-01 4.2724000e-04] [5.6270412e-01 6.9884684e-01 2.3475435e-01] [8.0728291e-01 1.4029306e-01 6.9815809e-01] [7.1644305e-01 9.1883072e-01 3.6189871e-01]] spacegroup = 14 cell = [[20.4516, 0, 0], [0, 5.3008, 0], [-9.5681549385767, 0, 6.7945073486891]] ========================================= Step Time Energy fmax BFGS: 0 16:10:29 147.821429 27.9913 BFGS: 1 16:10:29 134.488453 24.1655 BFGS: 2 16:10:29 122.963045 22.4390 BFGS: 3 16:10:30 112.169276 21.1065 BFGS: 4 16:10:30 102.151777 19.9342 BFGS: 5 16:10:30 92.936614 18.8566 BFGS: 6 16:10:30 84.520054 17.8695 BFGS: 7 16:10:30 76.874107 16.9614 BFGS: 8 16:10:30 69.967993 16.1257 BFGS: 9 16:10:30 63.749112 15.3549 BFGS: 10 16:10:30 58.160535 14.6441 BFGS: 11 16:10:30 53.144130 13.9832 BFGS: 12 16:10:30 48.635278 13.3686 BFGS: 13 16:10:30 44.576186 12.7962 BFGS: 14 16:10:30 40.912312 12.2618 BFGS: 15 16:10:30 37.593092 11.7675 BFGS: 16 16:10:31 34.575229 11.2985 BFGS: 17 16:10:31 31.822818 10.8610 BFGS: 18 16:10:31 29.303658 10.4484 BFGS: 19 16:10:31 26.987877 10.0595 BFGS: 20 16:10:31 24.852537 9.6946 BFGS: 21 16:10:31 22.876194 9.3486 BFGS: 22 16:10:31 21.042989 9.0252 BFGS: 23 16:10:31 19.337918 8.7161 BFGS: 24 16:10:31 17.749050 8.4227 BFGS: 25 16:10:32 16.264946 8.1443 BFGS: 26 16:10:32 14.875544 7.8798 BFGS: 27 16:10:32 13.571901 7.6290 BFGS: 28 16:10:32 12.345708 7.3889 BFGS: 29 16:10:32 11.190393 7.1596 BFGS: 30 16:10:32 10.099653 6.9403 BFGS: 31 16:10:32 9.067849 6.7301 BFGS: 32 16:10:32 8.089622 6.5375 BFGS: 33 16:10:32 7.161375 6.3486 BFGS: 34 16:10:32 6.278707 6.1601 BFGS: 35 16:10:32 5.437451 5.9783 BFGS: 36 16:10:32 4.634441 5.8029 BFGS: 37 16:10:33 3.866568 5.6370 BFGS: 38 16:10:33 3.131757 5.4725 BFGS: 39 16:10:33 2.427510 5.3144 BFGS: 40 16:10:33 1.751331 5.1599 BFGS: 41 16:10:33 1.101980 5.0102 BFGS: 42 16:10:33 0.477443 4.8699 BFGS: 43 16:10:33 -0.123459 4.7338 BFGS: 44 16:10:33 -0.701732 4.5958 BFGS: 45 16:10:33 -1.258990 4.4618 BFGS: 46 16:10:33 -1.796366 4.3317 BFGS: 47 16:10:33 -2.314895 4.2052 BFGS: 48 16:10:34 -2.815527 4.0824 BFGS: 49 16:10:34 -3.299134 3.9629 BFGS: 50 16:10:34 -3.766524 3.8468 BFGS: 51 16:10:34 -4.218444 3.7336 BFGS: 52 16:10:34 -4.655901 3.6309 BFGS: 53 16:10:34 -5.079065 3.5259 BFGS: 54 16:10:34 -5.489001 3.4210 BFGS: 55 16:10:34 -5.885974 3.3191 BFGS: 56 16:10:34 -6.270521 3.2201 BFGS: 57 16:10:34 -6.643150 3.1237 BFGS: 58 16:10:34 -7.004341 3.0299 BFGS: 59 16:10:34 -7.354787 2.9412 BFGS: 60 16:10:34 -7.695248 2.8521 BFGS: 61 16:10:35 -8.025469 2.7653 BFGS: 62 16:10:35 -8.345894 2.6834 BFGS: 63 16:10:35 -8.656926 2.6007 BFGS: 64 16:10:35 -8.959017 2.5209 BFGS: 65 16:10:35 -9.252643 2.4435 BFGS: 66 16:10:35 -9.537867 2.3666 BFGS: 67 16:10:35 -9.814835 2.2915 BFGS: 68 16:10:35 -10.083840 2.2183 BFGS: 69 16:10:35 -10.345159 2.1469 BFGS: 70 16:10:35 -10.599048 2.0770 BFGS: 71 16:10:35 -10.845746 2.0088 BFGS: 72 16:10:35 -11.085533 1.9472 BFGS: 73 16:10:35 -11.318413 1.8815 BFGS: 74 16:10:35 -11.544864 1.8172 BFGS: 75 16:10:36 -11.764946 1.7543 BFGS: 76 16:10:36 -11.978791 1.6926 BFGS: 77 16:10:36 -12.186684 1.6349 BFGS: 78 16:10:36 -12.388970 1.5753 BFGS: 79 16:10:36 -12.585358 1.5169 BFGS: 80 16:10:36 -12.775962 1.4596 BFGS: 81 16:10:36 -12.960884 1.4035 BFGS: 82 16:10:36 -13.140216 1.3485 BFGS: 83 16:10:36 -13.314042 1.2947 BFGS: 84 16:10:36 -13.482442 1.2419 BFGS: 85 16:10:36 -13.645485 1.1902 BFGS: 86 16:10:36 -13.803238 1.1396 BFGS: 87 16:10:36 -13.955765 1.0900 BFGS: 88 16:10:36 -14.103125 1.0415 BFGS: 89 16:10:37 -14.245377 0.9940 BFGS: 90 16:10:37 -14.382579 0.9476 BFGS: 91 16:10:37 -14.514791 0.9023 BFGS: 92 16:10:37 -14.642132 0.8631 BFGS: 93 16:10:37 -14.764739 0.8191 BFGS: 94 16:10:37 -14.882505 0.7811 BFGS: 95 16:10:37 -14.995505 0.7488 BFGS: 96 16:10:37 -15.103817 0.7173 BFGS: 97 16:10:37 -15.207521 0.6864 BFGS: 98 16:10:37 -15.306845 0.6564 BFGS: 99 16:10:37 -15.401818 0.6269 BFGS: 100 16:10:37 -15.492416 0.5981 BFGS: 101 16:10:38 -15.578737 0.5700 BFGS: 102 16:10:38 -15.661082 0.5472 BFGS: 103 16:10:38 -15.739497 0.5211 BFGS: 104 16:10:38 -15.813833 0.4968 BFGS: 105 16:10:38 -15.884069 0.4709 BFGS: 106 16:10:38 -15.950386 0.4460 BFGS: 107 16:10:38 -16.012944 0.4237 BFGS: 108 16:10:38 -16.071904 0.4389 BFGS: 109 16:10:38 -16.127595 0.4519 BFGS: 110 16:10:38 -16.179991 0.4670 BFGS: 111 16:10:38 -16.229247 0.4819 BFGS: 112 16:10:39 -16.275535 0.4966 BFGS: 113 16:10:39 -16.319058 0.5099 BFGS: 114 16:10:39 -16.360012 0.5242 BFGS: 115 16:10:39 -16.398511 0.5384 BFGS: 116 16:10:39 -16.434738 0.5522 BFGS: 117 16:10:39 -16.468877 0.5658 BFGS: 118 16:10:39 -16.501116 0.5790 BFGS: 119 16:10:39 -16.531648 0.5920 BFGS: 120 16:10:40 -16.560785 0.6010 BFGS: 121 16:10:40 -16.588598 0.6136 BFGS: 122 16:10:40 -16.615269 0.6258 BFGS: 123 16:10:40 -16.641013 0.6373 BFGS: 124 16:10:40 -16.666043 0.6483 BFGS: 125 16:10:40 -16.690580 0.6585 BFGS: 126 16:10:40 -16.714840 0.6680 BFGS: 127 16:10:40 -16.739042 0.6764 BFGS: 128 16:10:40 -16.763405 0.6838 BFGS: 129 16:10:40 -16.788145 0.6898 BFGS: 130 16:10:40 -16.813479 0.6943 BFGS: 131 16:10:41 -16.839623 0.6970 BFGS: 132 16:10:41 -16.866798 0.6974 BFGS: 133 16:10:41 -16.894633 0.6952 BFGS: 134 16:10:41 -16.921427 0.6903 BFGS: 135 16:10:41 -16.947489 0.6827 BFGS: 136 16:10:41 -16.973047 0.6724 BFGS: 137 16:10:41 -16.998259 0.6596 BFGS: 138 16:10:41 -17.023235 0.6441 BFGS: 139 16:10:41 -17.048044 0.6260 BFGS: 140 16:10:41 -17.072724 0.6052 BFGS: 141 16:10:41 -17.097291 0.5816 BFGS: 142 16:10:41 -17.121745 0.5554 BFGS: 143 16:10:41 -17.146068 0.5263 BFGS: 144 16:10:41 -17.170233 0.4942 BFGS: 145 16:10:42 -17.194203 0.4590 BFGS: 146 16:10:42 -17.217932 0.4206 BFGS: 147 16:10:42 -17.241486 0.3809 BFGS: 148 16:10:42 -17.264497 0.3405 BFGS: 149 16:10:42 -17.286136 0.2993 BFGS: 150 16:10:42 -17.307254 0.3157 BFGS: 151 16:10:42 -17.325574 0.3249 BFGS: 152 16:10:42 -17.341300 0.3250 BFGS: 153 16:10:42 -17.355488 0.3147 BFGS: 154 16:10:42 -17.368934 0.2918 BFGS: 155 16:10:42 -17.382475 0.2515 BFGS: 156 16:10:42 -17.396015 0.1862 BFGS: 157 16:10:43 -17.408968 0.1473 BFGS: 158 16:10:43 -17.420092 0.1499 BFGS: 159 16:10:43 -17.430277 0.1399 BFGS: 160 16:10:43 -17.437291 0.1294 BFGS: 161 16:10:43 -17.443125 0.1199 BFGS: 162 16:10:43 -17.448719 0.1229 BFGS: 163 16:10:43 -17.454525 0.1279 BFGS: 164 16:10:43 -17.460539 0.1287 BFGS: 165 16:10:43 -17.466603 0.1254 BFGS: 166 16:10:43 -17.473261 0.1186 BFGS: 167 16:10:43 -17.481325 0.1067 BFGS: 168 16:10:43 -17.492012 0.1048 BFGS: 169 16:10:44 -17.504337 0.1343 BFGS: 170 16:10:44 -17.516816 0.1809 BFGS: 171 16:10:44 -17.527117 0.1934 BFGS: 172 16:10:44 -17.536740 0.1885 BFGS: 173 16:10:44 -17.549019 0.1753 BFGS: 174 16:10:44 -17.564206 0.1773 BFGS: 175 16:10:44 -17.577022 0.1778 BFGS: 176 16:10:44 -17.589793 0.1765 BFGS: 177 16:10:45 -17.603030 0.1731 BFGS: 178 16:10:45 -17.616834 0.1670 BFGS: 179 16:10:45 -17.631123 0.1606 BFGS: 180 16:10:45 -17.645900 0.1505 BFGS: 181 16:10:45 -17.660522 0.1371 BFGS: 182 16:10:45 -17.674217 0.1316 BFGS: 183 16:10:45 -17.685617 0.1253 BFGS: 184 16:10:45 -17.694325 0.1210 BFGS: 185 16:10:45 -17.701158 0.1248 BFGS: 186 16:10:45 -17.706506 0.1250 BFGS: 187 16:10:45 -17.711138 0.1221 BFGS: 188 16:10:45 -17.716086 0.1467 BFGS: 189 16:10:46 -17.725445 0.1596 BFGS: 190 16:10:46 -17.732813 0.1336 BFGS: 191 16:10:46 -17.737413 0.1034 BFGS: 192 16:10:46 -17.739493 0.1004 BFGS: 193 16:10:46 -17.741323 0.0928 BFGS: 194 16:10:46 -17.743828 0.0872 BFGS: 195 16:10:46 -17.746383 0.0847 BFGS: 196 16:10:46 -17.753027 0.0766 BFGS: 197 16:10:46 -17.759266 0.0674 BFGS: 198 16:10:46 -17.764760 0.0575 BFGS: 199 16:10:46 -17.768907 0.0502 BFGS: 200 16:10:47 -17.771200 0.0558 BFGS: 201 16:10:47 -17.771924 0.0615 BFGS: 202 16:10:47 -17.773049 0.0655 BFGS: 203 16:10:47 -17.774302 0.0666 BFGS: 204 16:10:47 -17.775975 0.0655 BFGS: 205 16:10:47 -17.778016 0.0659 BFGS: 206 16:10:47 -17.779261 0.0679 BFGS: 207 16:10:48 -17.780137 0.0656 BFGS: 208 16:10:48 -17.780875 0.0638 BFGS: 209 16:10:48 -17.781391 0.0562 BFGS: 210 16:10:48 -17.783601 0.0462 BFGS: 211 16:10:48 -17.784837 0.0513 BFGS: 212 16:10:48 -17.786162 0.0499 BFGS: 213 16:10:48 -17.786668 0.0437 BFGS: 214 16:10:48 -17.786976 0.0378 BFGS: 215 16:10:48 -17.787518 0.0311 BFGS: 216 16:10:48 -17.788374 0.0209 BFGS: 217 16:10:48 -17.789115 0.0166 BFGS: 218 16:10:48 -17.789522 0.0174 BFGS: 219 16:10:48 -17.789591 0.0184 BFGS: 220 16:10:48 -17.789641 0.0187 BFGS: 221 16:10:49 -17.789723 0.0189 BFGS: 222 16:10:49 -17.789923 0.0187 BFGS: 223 16:10:49 -17.790221 0.0175 BFGS: 224 16:10:49 -17.790522 0.0167 BFGS: 225 16:10:49 -17.790549 0.0181 BFGS: 226 16:10:49 -17.790739 0.0133 BFGS: 227 16:10:49 -17.790759 0.0133 BFGS: 228 16:10:49 -17.790828 0.0126 BFGS: 229 16:10:49 -17.790905 0.0115 BFGS: 230 16:10:49 -17.791065 0.0090 BFGS: 231 16:10:49 -17.791190 0.0074 BFGS: 232 16:10:49 -17.791243 0.0042 BFGS: 233 16:10:49 -17.791252 0.0037 BFGS: 234 16:10:49 -17.791262 0.0045 BFGS: 235 16:10:49 -17.791254 0.0052 BFGS: 236 16:10:50 -17.791273 0.0039 BFGS: 237 16:10:50 -17.791279 0.0040 BFGS: 238 16:10:50 -17.791288 0.0041 BFGS: 239 16:10:50 -17.791299 0.0045 BFGS: 240 16:10:50 -17.791316 0.0048 BFGS: 241 16:10:50 -17.791340 0.0042 BFGS: 242 16:10:50 -17.791357 0.0024 BFGS: 243 16:10:50 -17.791364 0.0012 BFGS: 244 16:10:50 -17.791365 0.0010 BFGS: 245 16:10:50 -17.791365 0.0010 BFGS: 246 16:10:50 -17.791365 0.0009 BFGS: 247 16:10:50 -17.791366 0.0008 BFGS: 248 16:10:50 -17.791367 0.0006 BFGS: 249 16:10:50 -17.791368 0.0006 BFGS: 250 16:10:51 -17.791370 0.0005 BFGS: 251 16:10:51 -17.791371 0.0003 BFGS: 252 16:10:51 -17.791371 0.0002 BFGS: 253 16:10:51 -17.791371 0.0002 BFGS: 254 16:10:51 -17.791371 0.0002 BFGS: 255 16:10:51 -17.791371 0.0002 BFGS: 256 16:10:51 -17.791371 0.0002 BFGS: 257 16:10:51 -17.791371 0.0001 BFGS: 258 16:10:51 -17.791371 0.0001 BFGS: 259 16:10:51 -17.791371 0.0001 BFGS: 260 16:10:51 -17.791371 0.0000 BFGS: 261 16:10:51 -17.791371 0.0000 BFGS: 262 16:10:51 -17.791371 0.0000 BFGS: 263 16:10:52 -17.791371 0.0000 BFGS: 264 16:10:52 -17.791371 0.0000 BFGS: 265 16:10:52 -17.791371 0.0000 BFGS: 266 16:10:52 -17.791371 0.0000 BFGS: 267 16:10:52 -17.791371 0.0000 BFGS: 268 16:10:52 -17.791371 0.0000 BFGS: 269 16:10:52 -17.791371 0.0000 BFGS: 270 16:10:53 -17.791371 0.0000 BFGS: 271 16:10:53 -17.791371 0.0000 BFGS: 272 16:10:53 -17.791371 0.0000 Minimization converged after 272 steps. Maximum force component: 3.345506512285053e-09 eV/Angstrom Maximum stress component: 4.675061695110434e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[9.48314151e-01 4.99975273e-01 6.32655393e-02] [5.16858494e-02 9.99975273e-01 4.36734461e-01] [5.16858494e-02 5.00024727e-01 9.36734461e-01] [9.48314151e-01 2.47272971e-05 5.63265539e-01] [5.62826114e-01 4.99210972e-01 2.35132288e-01] [4.37173886e-01 9.99210972e-01 2.64867712e-01] [4.37173886e-01 5.00789028e-01 7.64867712e-01] [5.62826114e-01 7.89027780e-04 7.35132288e-01] [8.12314721e-01 1.39020748e-04 6.42489400e-01] [1.87685279e-01 5.00139021e-01 8.57510600e-01] [1.87685279e-01 9.99860979e-01 3.57510600e-01] [8.12314721e-01 4.99860979e-01 1.42489400e-01] [6.67004019e-01 9.99056818e-01 1.61161402e-01] [3.32995981e-01 4.99056818e-01 3.38838598e-01] [3.32995981e-01 9.43182027e-04 8.38838598e-01] [6.67004019e-01 5.00943182e-01 6.61161402e-01]] cellpar = Cell([[29.227842736809844, 4.8525714569670686e-17, 0.9065466769279975], [5.99187836910041e-18, 5.004274967169359, -1.475331087004009e-16], [-13.386283466131951, -2.0217975539396037e-16, 9.219904223691682]]) forces = [[ 1.08855779e-09 3.81546258e-10 4.28116845e-10] [-1.08855779e-09 3.81546258e-10 -4.28116845e-10] [-1.08855779e-09 -3.81546258e-10 -4.28116845e-10] [ 1.08855779e-09 -3.81546258e-10 4.28116845e-10] [-2.57675653e-09 2.10943484e-09 3.34550651e-09] [ 2.57675653e-09 2.10943484e-09 -3.34550651e-09] [ 2.57675653e-09 -2.10943484e-09 -3.34550651e-09] [-2.57675653e-09 -2.10943484e-09 3.34550651e-09] [-1.68356727e-10 -1.40671523e-09 -6.84760394e-10] [ 1.68356727e-10 -1.40671523e-09 6.84760394e-10] [ 1.68356727e-10 1.40671523e-09 6.84760394e-10] [-1.68356727e-10 1.40671523e-09 -6.84760394e-10] [ 2.41895402e-09 5.48830981e-10 -1.89478940e-10] [-2.41895402e-09 5.48830981e-10 1.89478940e-10] [-2.41895402e-09 -5.48830981e-10 1.89478940e-10] [ 2.41895402e-09 -5.48830981e-10 -1.89478940e-10]] stress = [-3.09057567e-11 -4.67506170e-11 1.88283238e-11 -1.03944441e-26 1.12002470e-11 3.60075101e-29] energy per atom = -1.1119606819683174 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'I', 'I'] representative atom coordinates = [[0.28001217 0.2044884 0.63364567] [0.89062795 0.28266946 0.00273514] [0.52280128 0.12229289 0.7735574 ] [0.79465971 0.01941103 0.93282351]] spacegroup = 14 cell = [[12.7492, 0, 0], [0, 8.4719, 0], [-5.6033439785723, 0, 6.4558251848851]] ========================================= Step Time Energy fmax BFGS: 0 16:10:59 146.573197 27.9692 BFGS: 1 16:10:59 133.619093 26.2642 BFGS: 2 16:11:00 123.948524 24.8907 BFGS: 3 16:11:00 115.401824 23.6775 BFGS: 4 16:11:00 107.697381 22.6137 BFGS: 5 16:11:00 100.699309 21.6952 BFGS: 6 16:11:01 94.329077 20.8614 BFGS: 7 16:11:01 88.507754 20.1037 BFGS: 8 16:11:02 83.181329 19.4091 BFGS: 9 16:11:02 78.299625 18.7700 BFGS: 10 16:11:02 73.818381 18.1792 BFGS: 11 16:11:03 69.694836 17.6290 BFGS: 12 16:11:03 65.889278 17.1198 BFGS: 13 16:11:04 62.373771 16.6369 BFGS: 14 16:11:04 59.112699 16.1822 BFGS: 15 16:11:05 56.078994 15.7491 BFGS: 16 16:11:05 53.245857 15.3332 BFGS: 17 16:11:06 50.589279 14.9339 BFGS: 18 16:11:06 48.088790 14.5491 BFGS: 19 16:11:06 45.726082 14.1769 BFGS: 20 16:11:07 43.484922 13.8158 BFGS: 21 16:11:07 41.350840 13.4669 BFGS: 22 16:11:07 39.312535 13.1234 BFGS: 23 16:11:08 37.357461 12.7961 BFGS: 24 16:11:08 35.476145 12.4687 BFGS: 25 16:11:08 33.662444 12.1464 BFGS: 26 16:11:09 31.910127 11.8261 BFGS: 27 16:11:09 30.211803 11.5137 BFGS: 28 16:11:09 28.563841 11.2078 BFGS: 29 16:11:10 26.962201 10.9085 BFGS: 30 16:11:10 25.403462 10.6161 BFGS: 31 16:11:11 23.884728 10.3295 BFGS: 32 16:11:11 22.402852 10.0517 BFGS: 33 16:11:11 20.956350 9.7892 BFGS: 34 16:11:12 19.544862 9.5253 BFGS: 35 16:11:12 18.166518 9.2717 BFGS: 36 16:11:12 16.821358 9.0250 BFGS: 37 16:11:13 15.509159 8.7864 BFGS: 38 16:11:13 14.230414 8.5554 BFGS: 39 16:11:13 12.985978 8.3315 BFGS: 40 16:11:13 11.776996 8.1125 BFGS: 41 16:11:14 10.604389 7.8989 BFGS: 42 16:11:14 9.469597 7.6924 BFGS: 43 16:11:14 8.374480 7.4906 BFGS: 44 16:11:15 7.320296 7.2931 BFGS: 45 16:11:15 6.307977 7.1000 BFGS: 46 16:11:15 5.337853 6.9104 BFGS: 47 16:11:15 4.410609 6.7245 BFGS: 48 16:11:16 3.526035 6.5424 BFGS: 49 16:11:16 2.683501 6.3640 BFGS: 50 16:11:16 1.881999 6.1892 BFGS: 51 16:11:17 1.119984 6.0186 BFGS: 52 16:11:17 0.395282 5.8511 BFGS: 53 16:11:17 -0.293806 5.6928 BFGS: 54 16:11:18 -0.949168 5.5316 BFGS: 55 16:11:18 -1.571788 5.3789 BFGS: 56 16:11:18 -2.163637 5.2239 BFGS: 57 16:11:19 -2.726349 5.0729 BFGS: 58 16:11:19 -3.261887 4.9257 BFGS: 59 16:11:19 -3.772082 4.7820 BFGS: 60 16:11:20 -4.258633 4.6417 BFGS: 61 16:11:20 -4.723682 4.5116 BFGS: 62 16:11:20 -5.168182 4.3769 BFGS: 63 16:11:21 -5.593447 4.2465 BFGS: 64 16:11:21 -6.000490 4.1183 BFGS: 65 16:11:21 -6.390405 3.9956 BFGS: 66 16:11:22 -6.764070 3.8736 BFGS: 67 16:11:22 -7.122446 3.7548 BFGS: 68 16:11:22 -7.466416 3.6392 BFGS: 69 16:11:23 -7.796818 3.5298 BFGS: 70 16:11:23 -8.114828 3.4197 BFGS: 71 16:11:23 -8.420434 3.3121 BFGS: 72 16:11:24 -8.714267 3.2074 BFGS: 73 16:11:24 -8.996916 3.1056 BFGS: 74 16:11:24 -9.268938 3.0066 BFGS: 75 16:11:25 -9.530859 2.9103 BFGS: 76 16:11:25 -9.783182 2.8167 BFGS: 77 16:11:25 -10.026388 2.7257 BFGS: 78 16:11:26 -10.260935 2.6373 BFGS: 79 16:11:26 -10.487269 2.5515 BFGS: 80 16:11:26 -10.705814 2.4681 BFGS: 81 16:11:26 -10.916981 2.3871 BFGS: 82 16:11:26 -11.121164 2.3084 BFGS: 83 16:11:27 -11.318739 2.2321 BFGS: 84 16:11:27 -11.510217 2.1616 BFGS: 85 16:11:27 -11.695977 2.0895 BFGS: 86 16:11:28 -11.876133 2.0194 BFGS: 87 16:11:28 -12.050996 1.9514 BFGS: 88 16:11:28 -12.220855 1.8855 BFGS: 89 16:11:28 -12.385985 1.8215 BFGS: 90 16:11:29 -12.546635 1.7594 BFGS: 91 16:11:29 -12.703037 1.6992 BFGS: 92 16:11:29 -12.855402 1.6409 BFGS: 93 16:11:30 -13.003919 1.5843 BFGS: 94 16:11:30 -13.148759 1.5294 BFGS: 95 16:11:30 -13.290071 1.4762 BFGS: 96 16:11:31 -13.427987 1.4247 BFGS: 97 16:11:31 -13.562619 1.3747 BFGS: 98 16:11:31 -13.694163 1.3264 BFGS: 99 16:11:32 -13.822822 1.2795 BFGS: 100 16:11:32 -13.948377 1.2340 BFGS: 101 16:11:32 -14.070892 1.1899 BFGS: 102 16:11:33 -14.190419 1.1471 BFGS: 103 16:11:33 -14.306999 1.1056 BFGS: 104 16:11:33 -14.420659 1.0653 BFGS: 105 16:11:34 -14.531421 1.0262 BFGS: 106 16:11:34 -14.639296 0.9881 BFGS: 107 16:11:34 -14.744288 0.9510 BFGS: 108 16:11:34 -14.846393 0.9148 BFGS: 109 16:11:35 -14.945684 0.8802 BFGS: 110 16:11:35 -15.042163 0.8456 BFGS: 111 16:11:35 -15.135926 0.8115 BFGS: 112 16:11:36 -15.227038 0.7786 BFGS: 113 16:11:36 -15.315337 0.7512 BFGS: 114 16:11:36 -15.400441 0.7278 BFGS: 115 16:11:37 -15.482342 0.7079 BFGS: 116 16:11:37 -15.561033 0.6876 BFGS: 117 16:11:37 -15.636500 0.6670 BFGS: 118 16:11:38 -15.708734 0.6463 BFGS: 119 16:11:38 -15.777726 0.6253 BFGS: 120 16:11:38 -15.843474 0.6042 BFGS: 121 16:11:39 -15.906377 0.5830 BFGS: 122 16:11:39 -15.965986 0.5620 BFGS: 123 16:11:39 -16.022350 0.5410 BFGS: 124 16:11:40 -16.075528 0.5200 BFGS: 125 16:11:40 -16.125597 0.4991 BFGS: 126 16:11:40 -16.173043 0.4805 BFGS: 127 16:11:41 -16.217391 0.4753 BFGS: 128 16:11:41 -16.258961 0.4697 BFGS: 129 16:11:41 -16.297965 0.4636 BFGS: 130 16:11:42 -16.334653 0.4568 BFGS: 131 16:11:42 -16.369324 0.4494 BFGS: 132 16:11:42 -16.402335 0.4411 BFGS: 133 16:11:43 -16.434107 0.4320 BFGS: 134 16:11:43 -16.465140 0.4217 BFGS: 135 16:11:43 -16.496012 0.4101 BFGS: 136 16:11:44 -16.527388 0.3969 BFGS: 137 16:11:44 -16.560013 0.3817 BFGS: 138 16:11:44 -16.594701 0.3641 BFGS: 139 16:11:44 -16.632333 0.3448 BFGS: 140 16:11:45 -16.673817 0.3217 BFGS: 141 16:11:45 -16.720068 0.3494 BFGS: 142 16:11:46 -16.772317 0.3820 BFGS: 143 16:11:46 -16.832028 0.4126 BFGS: 144 16:11:46 -16.901018 0.4420 BFGS: 145 16:11:47 -16.969074 0.4594 BFGS: 146 16:11:47 -17.038094 0.4656 BFGS: 147 16:11:47 -17.107728 0.4597 BFGS: 148 16:11:47 -17.169566 0.4445 BFGS: 149 16:11:48 -17.226544 0.4256 BFGS: 150 16:11:48 -17.280275 0.4011 BFGS: 151 16:11:48 -17.331128 0.3804 BFGS: 152 16:11:49 -17.379260 0.3729 BFGS: 153 16:11:49 -17.424733 0.3627 BFGS: 154 16:11:49 -17.467645 0.3500 BFGS: 155 16:11:50 -17.508195 0.3372 BFGS: 156 16:11:50 -17.546370 0.3452 BFGS: 157 16:11:50 -17.582622 0.3490 BFGS: 158 16:11:51 -17.618098 0.3487 BFGS: 159 16:11:51 -17.653534 0.3411 BFGS: 160 16:11:51 -17.690115 0.3254 BFGS: 161 16:11:52 -17.729607 0.2990 BFGS: 162 16:11:52 -17.774839 0.3069 BFGS: 163 16:11:52 -17.832792 0.3275 BFGS: 164 16:11:53 -17.894926 0.3248 BFGS: 165 16:11:53 -17.937458 0.2988 BFGS: 166 16:11:53 -17.961036 0.2750 BFGS: 167 16:11:54 -17.977171 0.2532 BFGS: 168 16:11:54 -17.988611 0.2385 BFGS: 169 16:11:54 -17.996689 0.2179 BFGS: 170 16:11:54 -18.003173 0.2123 BFGS: 171 16:11:55 -18.025104 0.2057 BFGS: 172 16:11:55 -18.047009 0.2049 BFGS: 173 16:11:56 -18.068167 0.2062 BFGS: 174 16:11:56 -18.083973 0.2083 BFGS: 175 16:11:56 -18.095970 0.2108 BFGS: 176 16:11:57 -18.105599 0.2134 BFGS: 177 16:11:57 -18.113726 0.2153 BFGS: 178 16:11:57 -18.121564 0.2152 BFGS: 179 16:11:58 -18.130802 0.2114 BFGS: 180 16:11:58 -18.142689 0.2027 BFGS: 181 16:11:58 -18.155627 0.1908 BFGS: 182 16:11:59 -18.169524 0.1820 BFGS: 183 16:11:59 -18.181862 0.1715 BFGS: 184 16:11:59 -18.195823 0.1720 BFGS: 185 16:12:00 -18.208076 0.1726 BFGS: 186 16:12:00 -18.216453 0.1770 BFGS: 187 16:12:00 -18.219967 0.1758 BFGS: 188 16:12:01 -18.227812 0.1692 BFGS: 189 16:12:01 -18.237938 0.1590 BFGS: 190 16:12:01 -18.250226 0.1580 BFGS: 191 16:12:01 -18.258785 0.1602 BFGS: 192 16:12:02 -18.265901 0.1619 BFGS: 193 16:12:02 -18.271936 0.1638 BFGS: 194 16:12:02 -18.277035 0.1658 BFGS: 195 16:12:02 -18.281344 0.1681 BFGS: 196 16:12:03 -18.285037 0.1707 BFGS: 197 16:12:03 -18.288307 0.1733 BFGS: 198 16:12:03 -18.291340 0.1761 BFGS: 199 16:12:04 -18.294297 0.1788 BFGS: 200 16:12:04 -18.297299 0.1815 BFGS: 201 16:12:04 -18.300430 0.1840 BFGS: 202 16:12:05 -18.303738 0.1862 BFGS: 203 16:12:05 -18.307251 0.1919 BFGS: 204 16:12:05 -18.310984 0.2047 BFGS: 205 16:12:06 -18.314947 0.2173 BFGS: 206 16:12:06 -18.319148 0.2298 BFGS: 207 16:12:06 -18.323602 0.2421 BFGS: 208 16:12:07 -18.328326 0.2541 BFGS: 209 16:12:07 -18.333343 0.2659 BFGS: 210 16:12:07 -18.338687 0.2773 BFGS: 211 16:12:08 -18.344392 0.2882 BFGS: 212 16:12:08 -18.350511 0.2994 BFGS: 213 16:12:08 -18.357063 0.3099 BFGS: 214 16:12:09 -18.364090 0.3191 BFGS: 215 16:12:09 -18.371672 0.3275 BFGS: 216 16:12:09 -18.379859 0.3349 BFGS: 217 16:12:10 -18.388704 0.3414 BFGS: 218 16:12:10 -18.398242 0.3467 BFGS: 219 16:12:10 -18.408502 0.3507 BFGS: 220 16:12:10 -18.419497 0.3534 BFGS: 221 16:12:10 -18.431224 0.3547 BFGS: 222 16:12:11 -18.443660 0.3543 BFGS: 223 16:12:11 -18.456754 0.3524 BFGS: 224 16:12:11 -18.470429 0.3487 BFGS: 225 16:12:11 -18.484572 0.3431 BFGS: 226 16:12:11 -18.499035 0.3356 BFGS: 227 16:12:11 -18.513629 0.3259 BFGS: 228 16:12:11 -18.528126 0.3141 BFGS: 229 16:12:11 -18.542259 0.2999 BFGS: 230 16:12:12 -18.555729 0.2830 BFGS: 231 16:12:12 -18.568209 0.2630 BFGS: 232 16:12:12 -18.578318 0.2420 BFGS: 233 16:12:12 -18.586498 0.2197 BFGS: 234 16:12:12 -18.593376 0.1985 BFGS: 235 16:12:12 -18.599981 0.1948 BFGS: 236 16:12:12 -18.607823 0.1903 BFGS: 237 16:12:12 -18.618878 0.1845 BFGS: 238 16:12:13 -18.635867 0.1758 BFGS: 239 16:12:13 -18.653094 0.1612 BFGS: 240 16:12:13 -18.664656 0.1873 BFGS: 241 16:12:13 -18.673061 0.1974 BFGS: 242 16:12:14 -18.680478 0.1860 BFGS: 243 16:12:14 -18.691085 0.1581 BFGS: 244 16:12:14 -18.702095 0.1283 BFGS: 245 16:12:14 -18.713135 0.0989 BFGS: 246 16:12:15 -18.721670 0.0740 BFGS: 247 16:12:15 -18.728447 0.0550 BFGS: 248 16:12:15 -18.732436 0.0494 BFGS: 249 16:12:16 -18.733427 0.0461 BFGS: 250 16:12:16 -18.734384 0.0418 BFGS: 251 16:12:16 -18.734949 0.0383 BFGS: 252 16:12:16 -18.736091 0.0359 BFGS: 253 16:12:17 -18.737239 0.0343 BFGS: 254 16:12:17 -18.738011 0.0332 BFGS: 255 16:12:17 -18.738236 0.0339 BFGS: 256 16:12:17 -18.738315 0.0347 BFGS: 257 16:12:18 -18.738429 0.0355 BFGS: 258 16:12:18 -18.738698 0.0362 BFGS: 259 16:12:18 -18.739223 0.0358 BFGS: 260 16:12:18 -18.739978 0.0320 BFGS: 261 16:12:19 -18.740572 0.0298 BFGS: 262 16:12:19 -18.740801 0.0308 BFGS: 263 16:12:19 -18.740877 0.0296 BFGS: 264 16:12:19 -18.740972 0.0278 BFGS: 265 16:12:20 -18.741201 0.0247 BFGS: 266 16:12:20 -18.741627 0.0236 BFGS: 267 16:12:20 -18.742210 0.0274 BFGS: 268 16:12:21 -18.742641 0.0279 BFGS: 269 16:12:21 -18.742808 0.0251 BFGS: 270 16:12:21 -18.742888 0.0226 BFGS: 271 16:12:21 -18.743026 0.0207 BFGS: 272 16:12:21 -18.743314 0.0222 BFGS: 273 16:12:21 -18.743803 0.0234 BFGS: 274 16:12:22 -18.744320 0.0232 BFGS: 275 16:12:22 -18.744592 0.0216 BFGS: 276 16:12:22 -18.744681 0.0201 BFGS: 277 16:12:22 -18.744746 0.0189 BFGS: 278 16:12:22 -18.744892 0.0171 BFGS: 279 16:12:23 -18.745174 0.0169 BFGS: 280 16:12:23 -18.745593 0.0136 BFGS: 281 16:12:23 -18.745927 0.0114 BFGS: 282 16:12:24 -18.746043 0.0091 BFGS: 283 16:12:24 -18.746069 0.0087 BFGS: 284 16:12:24 -18.746088 0.0079 BFGS: 285 16:12:24 -18.746131 0.0060 BFGS: 286 16:12:25 -18.746194 0.0047 BFGS: 287 16:12:25 -18.746250 0.0036 BFGS: 288 16:12:25 -18.746271 0.0020 BFGS: 289 16:12:25 -18.746273 0.0010 BFGS: 290 16:12:25 -18.746273 0.0010 BFGS: 291 16:12:25 -18.746274 0.0010 BFGS: 292 16:12:26 -18.746274 0.0010 BFGS: 293 16:12:26 -18.746275 0.0008 BFGS: 294 16:12:26 -18.746276 0.0004 BFGS: 295 16:12:26 -18.746276 0.0001 BFGS: 296 16:12:27 -18.746276 0.0000 BFGS: 297 16:12:27 -18.746276 0.0000 BFGS: 298 16:12:27 -18.746276 0.0000 BFGS: 299 16:12:27 -18.746276 0.0000 BFGS: 300 16:12:28 -18.746276 0.0000 BFGS: 301 16:12:28 -18.746276 0.0000 Minimization converged after 301 steps. Maximum force component: 3.769652458240902e-09 eV/Angstrom Maximum stress component: 2.047863923685774e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[2.27008647e-01 1.27769239e-10 7.27008647e-01] [7.72991353e-01 5.00000000e-01 7.72991353e-01] [7.72991353e-01 1.00000000e+00 2.72991353e-01] [2.27008647e-01 5.00000000e-01 2.27008647e-01] [4.87059282e-11 2.50000000e-01 2.50000000e-01] [1.00000000e+00 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.50000000e-01 7.50000000e-01] [4.87041518e-11 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [7.65293060e-01 1.00000000e+00 7.65293060e-01] [2.34706940e-01 5.00000000e-01 7.34706940e-01] [2.34706940e-01 9.57784962e-11 2.34706940e-01] [7.65293060e-01 5.00000000e-01 2.65293060e-01]] cellpar = Cell([[15.54346632561993, 2.634992872160993e-17, -0.5701130131757339], [2.7187756382716395e-17, 10.747889990487442, -1.3913855217395979e-16], [-7.137125209248694, -9.612130700110747e-17, 8.036080072109645]]) forces = [[ 1.13525601e-09 -3.21292295e-09 -8.94598561e-10] [-1.13525601e-09 -3.21292295e-09 8.94598561e-10] [-1.13525601e-09 3.21292295e-09 8.94598561e-10] [ 1.13525601e-09 3.21292295e-09 -8.94598561e-10] [-1.59176315e-09 -5.58525205e-10 -2.58024955e-09] [ 1.59176315e-09 -5.58525205e-10 2.58024955e-09] [ 1.59176315e-09 5.58525205e-10 2.58024955e-09] [-1.59176315e-09 5.58525205e-10 -2.58024955e-09] [ 8.45417498e-10 1.13378652e-09 2.60645393e-09] [-8.45417498e-10 1.13378652e-09 -2.60645393e-09] [-8.45417498e-10 -1.13378652e-09 -2.60645393e-09] [ 8.45417498e-10 -1.13378652e-09 2.60645393e-09] [ 1.52579331e-09 3.76965246e-09 -1.53317766e-09] [-1.52579331e-09 3.76965246e-09 1.53317766e-09] [-1.52579331e-09 -3.76965246e-09 1.53317766e-09] [ 1.52579331e-09 -3.76965246e-09 -1.53317766e-09]] stress = [-6.64809975e-13 2.04786392e-11 3.61075473e-12 4.54921657e-27 3.96244159e-12 2.59515542e-29] energy per atom = -1.171642243791696 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'I', 'I'] representative atom coordinates = [[0.93125071 0.35815977 0.08273165] [0.55976061 0.44425624 0.39370778] [0.80556622 0.37823404 0.18533513] [0.71046828 0.60087325 0.34395224]] spacegroup = 14 cell = [[12.997, 0, 0], [0, 4.9636, 0], [-4.2899947488366, 0, 12.247492374562]] ========================================= Step Time Energy fmax BFGS: 0 16:12:33 132.728590 37.2436 BFGS: 1 16:12:34 119.532391 34.4713 BFGS: 2 16:12:34 110.126048 32.4325 BFGS: 3 16:12:34 101.578310 30.5188 BFGS: 4 16:12:34 93.632415 28.6912 BFGS: 5 16:12:34 86.084184 26.9112 BFGS: 6 16:12:34 78.811134 25.1603 BFGS: 7 16:12:34 71.753052 23.4320 BFGS: 8 16:12:35 64.907837 21.7339 BFGS: 9 16:12:35 58.319135 20.0841 BFGS: 10 16:12:35 52.057347 18.5067 BFGS: 11 16:12:35 46.196032 17.0266 BFGS: 12 16:12:35 40.789555 15.6623 BFGS: 13 16:12:35 35.867095 14.4232 BFGS: 14 16:12:35 31.429371 13.3167 BFGS: 15 16:12:35 27.453162 12.3282 BFGS: 16 16:12:36 23.894634 11.4531 BFGS: 17 16:12:36 20.708679 10.6765 BFGS: 18 16:12:36 17.849894 9.9857 BFGS: 19 16:12:36 15.274512 9.3684 BFGS: 20 16:12:36 12.948368 8.8170 BFGS: 21 16:12:36 10.839133 8.3139 BFGS: 22 16:12:36 8.917494 7.8593 BFGS: 23 16:12:37 7.160829 7.4361 BFGS: 24 16:12:37 5.546199 7.0461 BFGS: 25 16:12:37 4.059883 6.6840 BFGS: 26 16:12:37 2.687865 6.3461 BFGS: 27 16:12:37 1.418317 6.0299 BFGS: 28 16:12:37 0.241122 5.7341 BFGS: 29 16:12:37 -0.852354 5.4563 BFGS: 30 16:12:37 -1.869271 5.1899 BFGS: 31 16:12:38 -2.816067 4.9381 BFGS: 32 16:12:38 -3.698800 4.7014 BFGS: 33 16:12:38 -4.521901 4.4749 BFGS: 34 16:12:38 -5.286308 4.2612 BFGS: 35 16:12:38 -5.992619 4.0607 BFGS: 36 16:12:38 -6.646842 3.8776 BFGS: 37 16:12:38 -7.254611 3.7003 BFGS: 38 16:12:39 -7.820219 3.5348 BFGS: 39 16:12:39 -8.347066 3.3744 BFGS: 40 16:12:39 -8.838227 3.2231 BFGS: 41 16:12:39 -9.296944 3.0801 BFGS: 42 16:12:39 -9.726081 2.9447 BFGS: 43 16:12:39 -10.128231 2.8195 BFGS: 44 16:12:39 -10.506053 2.6978 BFGS: 45 16:12:40 -10.861370 2.5814 BFGS: 46 16:12:40 -11.195552 2.4705 BFGS: 47 16:12:40 -11.510277 2.3656 BFGS: 48 16:12:40 -11.806944 2.2647 BFGS: 49 16:12:40 -12.086832 2.1682 BFGS: 50 16:12:41 -12.351291 2.0760 BFGS: 51 16:12:41 -12.601385 1.9875 BFGS: 52 16:12:41 -12.837979 1.9026 BFGS: 53 16:12:41 -13.061463 1.8211 BFGS: 54 16:12:41 -13.272860 1.7428 BFGS: 55 16:12:41 -13.472885 1.6673 BFGS: 56 16:12:42 -13.662182 1.5947 BFGS: 57 16:12:42 -13.841337 1.5246 BFGS: 58 16:12:42 -14.010885 1.4570 BFGS: 59 16:12:42 -14.171566 1.3931 BFGS: 60 16:12:42 -14.323428 1.3299 BFGS: 61 16:12:42 -14.467034 1.2687 BFGS: 62 16:12:42 -14.602770 1.2096 BFGS: 63 16:12:42 -14.730998 1.1524 BFGS: 64 16:12:43 -14.852061 1.0970 BFGS: 65 16:12:43 -14.966285 1.0434 BFGS: 66 16:12:43 -15.073985 0.9916 BFGS: 67 16:12:43 -15.175470 0.9415 BFGS: 68 16:12:43 -15.271039 0.8931 BFGS: 69 16:12:43 -15.360991 0.8464 BFGS: 70 16:12:43 -15.445626 0.8023 BFGS: 71 16:12:44 -15.525640 0.7616 BFGS: 72 16:12:44 -15.601077 0.7238 BFGS: 73 16:12:44 -15.671995 0.7128 BFGS: 74 16:12:44 -15.738714 0.7010 BFGS: 75 16:12:44 -15.801561 0.6884 BFGS: 76 16:12:44 -15.861077 0.6749 BFGS: 77 16:12:44 -15.917271 0.6606 BFGS: 78 16:12:44 -15.970552 0.6453 BFGS: 79 16:12:45 -16.021262 0.6291 BFGS: 80 16:12:45 -16.069748 0.6118 BFGS: 81 16:12:45 -16.116365 0.5936 BFGS: 82 16:12:45 -16.161485 0.5744 BFGS: 83 16:12:45 -16.205499 0.5541 BFGS: 84 16:12:45 -16.248837 0.5329 BFGS: 85 16:12:45 -16.292149 0.5093 BFGS: 86 16:12:46 -16.335545 0.5347 BFGS: 87 16:12:46 -16.380035 0.5640 BFGS: 88 16:12:46 -16.426588 0.5929 BFGS: 89 16:12:46 -16.476590 0.6215 BFGS: 90 16:12:46 -16.532188 0.6500 BFGS: 91 16:12:47 -16.597074 0.6783 BFGS: 92 16:12:47 -16.674870 0.7039 BFGS: 93 16:12:47 -16.756840 0.7184 BFGS: 94 16:12:47 -16.827699 0.7168 BFGS: 95 16:12:47 -16.887020 0.7050 BFGS: 96 16:12:48 -16.941560 0.6874 BFGS: 97 16:12:48 -16.993313 0.6659 BFGS: 98 16:12:48 -17.042704 0.6416 BFGS: 99 16:12:48 -17.089629 0.6152 BFGS: 100 16:12:48 -17.133870 0.5871 BFGS: 101 16:12:49 -17.175278 0.5577 BFGS: 102 16:12:49 -17.213840 0.5272 BFGS: 103 16:12:49 -17.249690 0.4959 BFGS: 104 16:12:49 -17.283082 0.4638 BFGS: 105 16:12:49 -17.314365 0.4313 BFGS: 106 16:12:49 -17.343944 0.3985 BFGS: 107 16:12:49 -17.372257 0.4106 BFGS: 108 16:12:49 -17.399743 0.4350 BFGS: 109 16:12:49 -17.426834 0.4580 BFGS: 110 16:12:50 -17.453934 0.4791 BFGS: 111 16:12:50 -17.481419 0.4980 BFGS: 112 16:12:50 -17.509631 0.5142 BFGS: 113 16:12:50 -17.538879 0.5273 BFGS: 114 16:12:50 -17.569444 0.5367 BFGS: 115 16:12:50 -17.601575 0.5420 BFGS: 116 16:12:50 -17.635484 0.5426 BFGS: 117 16:12:51 -17.671336 0.5379 BFGS: 118 16:12:51 -17.709215 0.5270 BFGS: 119 16:12:51 -17.749060 0.5089 BFGS: 120 16:12:51 -17.790550 0.4824 BFGS: 121 16:12:51 -17.825864 0.4525 BFGS: 122 16:12:51 -17.854681 0.4219 BFGS: 123 16:12:51 -17.878707 0.3909 BFGS: 124 16:12:52 -17.898978 0.3600 BFGS: 125 16:12:52 -17.916209 0.3292 BFGS: 126 16:12:52 -17.930999 0.2989 BFGS: 127 16:12:52 -17.943941 0.2690 BFGS: 128 16:12:52 -17.955695 0.2399 BFGS: 129 16:12:52 -17.967006 0.2177 BFGS: 130 16:12:52 -17.978671 0.2212 BFGS: 131 16:12:52 -17.991454 0.2211 BFGS: 132 16:12:53 -18.005984 0.2291 BFGS: 133 16:12:53 -18.022697 0.2359 BFGS: 134 16:12:53 -18.041789 0.2359 BFGS: 135 16:12:53 -18.063154 0.2270 BFGS: 136 16:12:53 -18.086211 0.2057 BFGS: 137 16:12:53 -18.105201 0.1750 BFGS: 138 16:12:53 -18.120107 0.1534 BFGS: 139 16:12:54 -18.131665 0.1684 BFGS: 140 16:12:54 -18.140392 0.1690 BFGS: 141 16:12:54 -18.146007 0.1501 BFGS: 142 16:12:54 -18.150683 0.1310 BFGS: 143 16:12:54 -18.156247 0.1435 BFGS: 144 16:12:54 -18.162394 0.1394 BFGS: 145 16:12:54 -18.170510 0.1151 BFGS: 146 16:12:54 -18.175814 0.0930 BFGS: 147 16:12:55 -18.179934 0.0886 BFGS: 148 16:12:55 -18.182620 0.0717 BFGS: 149 16:12:55 -18.183932 0.0680 BFGS: 150 16:12:55 -18.186526 0.0665 BFGS: 151 16:12:55 -18.188690 0.0644 BFGS: 152 16:12:55 -18.190338 0.0635 BFGS: 153 16:12:55 -18.191172 0.0649 BFGS: 154 16:12:56 -18.191886 0.0654 BFGS: 155 16:12:56 -18.192867 0.0675 BFGS: 156 16:12:56 -18.194468 0.0705 BFGS: 157 16:12:56 -18.196855 0.0738 BFGS: 158 16:12:56 -18.199729 0.0822 BFGS: 159 16:12:56 -18.202395 0.0899 BFGS: 160 16:12:56 -18.204905 0.0926 BFGS: 161 16:12:56 -18.207202 0.0983 BFGS: 162 16:12:57 -18.210422 0.1080 BFGS: 163 16:12:57 -18.214383 0.1141 BFGS: 164 16:12:57 -18.218878 0.1187 BFGS: 165 16:12:57 -18.223758 0.1223 BFGS: 166 16:12:57 -18.228951 0.1252 BFGS: 167 16:12:57 -18.234416 0.1274 BFGS: 168 16:12:57 -18.240125 0.1290 BFGS: 169 16:12:58 -18.246057 0.1299 BFGS: 170 16:12:58 -18.252189 0.1303 BFGS: 171 16:12:58 -18.258500 0.1346 BFGS: 172 16:12:58 -18.264966 0.1417 BFGS: 173 16:12:58 -18.271564 0.1489 BFGS: 174 16:12:58 -18.278269 0.1561 BFGS: 175 16:12:58 -18.285058 0.1635 BFGS: 176 16:12:58 -18.291907 0.1709 BFGS: 177 16:12:59 -18.298792 0.1783 BFGS: 178 16:12:59 -18.305691 0.1856 BFGS: 179 16:12:59 -18.312581 0.1928 BFGS: 180 16:12:59 -18.319443 0.1997 BFGS: 181 16:12:59 -18.326259 0.2063 BFGS: 182 16:12:59 -18.333013 0.2126 BFGS: 183 16:13:00 -18.339697 0.2183 BFGS: 184 16:13:00 -18.346306 0.2234 BFGS: 185 16:13:00 -18.352845 0.2279 BFGS: 186 16:13:00 -18.359330 0.2315 BFGS: 187 16:13:00 -18.365793 0.2342 BFGS: 188 16:13:00 -18.372283 0.2358 BFGS: 189 16:13:01 -18.378872 0.2363 BFGS: 190 16:13:01 -18.385659 0.2353 BFGS: 191 16:13:01 -18.392772 0.2328 BFGS: 192 16:13:01 -18.400377 0.2284 BFGS: 193 16:13:02 -18.408685 0.2219 BFGS: 194 16:13:02 -18.417964 0.2129 BFGS: 195 16:13:02 -18.428573 0.2007 BFGS: 196 16:13:02 -18.441026 0.1845 BFGS: 197 16:13:02 -18.456167 0.1738 BFGS: 198 16:13:02 -18.475681 0.1803 BFGS: 199 16:13:03 -18.496770 0.1803 BFGS: 200 16:13:03 -18.508897 0.1723 BFGS: 201 16:13:03 -18.517646 0.1624 BFGS: 202 16:13:03 -18.524750 0.1520 BFGS: 203 16:13:03 -18.530615 0.1413 BFGS: 204 16:13:03 -18.535324 0.1301 BFGS: 205 16:13:03 -18.538963 0.1178 BFGS: 206 16:13:04 -18.541621 0.1045 BFGS: 207 16:13:04 -18.544023 0.1002 BFGS: 208 16:13:04 -18.549966 0.0874 BFGS: 209 16:13:04 -18.553947 0.0878 BFGS: 210 16:13:04 -18.558676 0.0678 BFGS: 211 16:13:04 -18.561445 0.0676 BFGS: 212 16:13:05 -18.563261 0.0601 BFGS: 213 16:13:05 -18.564553 0.0551 BFGS: 214 16:13:05 -18.565725 0.0526 BFGS: 215 16:13:05 -18.566950 0.0516 BFGS: 216 16:13:06 -18.568504 0.0444 BFGS: 217 16:13:06 -18.570131 0.0292 BFGS: 218 16:13:06 -18.571164 0.0211 BFGS: 219 16:13:06 -18.571493 0.0229 BFGS: 220 16:13:06 -18.571597 0.0227 BFGS: 221 16:13:06 -18.571722 0.0232 BFGS: 222 16:13:06 -18.571955 0.0223 BFGS: 223 16:13:07 -18.572258 0.0184 BFGS: 224 16:13:07 -18.572480 0.0125 BFGS: 225 16:13:07 -18.572561 0.0099 BFGS: 226 16:13:07 -18.572593 0.0092 BFGS: 227 16:13:07 -18.572637 0.0085 BFGS: 228 16:13:08 -18.572723 0.0067 BFGS: 229 16:13:08 -18.572842 0.0070 BFGS: 230 16:13:08 -18.572931 0.0078 BFGS: 231 16:13:08 -18.572959 0.0067 BFGS: 232 16:13:08 -18.572964 0.0058 BFGS: 233 16:13:08 -18.572967 0.0052 BFGS: 234 16:13:08 -18.572974 0.0040 BFGS: 235 16:13:09 -18.572987 0.0037 BFGS: 236 16:13:09 -18.573005 0.0032 BFGS: 237 16:13:09 -18.573016 0.0025 BFGS: 238 16:13:09 -18.573019 0.0021 BFGS: 239 16:13:09 -18.573020 0.0020 BFGS: 240 16:13:10 -18.573020 0.0019 BFGS: 241 16:13:10 -18.573022 0.0019 BFGS: 242 16:13:10 -18.573026 0.0018 BFGS: 243 16:13:10 -18.573030 0.0018 BFGS: 244 16:13:10 -18.573033 0.0015 BFGS: 245 16:13:10 -18.573034 0.0015 BFGS: 246 16:13:11 -18.573035 0.0013 BFGS: 247 16:13:11 -18.573036 0.0012 BFGS: 248 16:13:11 -18.573037 0.0013 BFGS: 249 16:13:11 -18.573039 0.0010 BFGS: 250 16:13:11 -18.573040 0.0005 BFGS: 251 16:13:11 -18.573040 0.0001 BFGS: 252 16:13:12 -18.573040 0.0000 BFGS: 253 16:13:12 -18.573040 0.0000 BFGS: 254 16:13:12 -18.573040 0.0000 BFGS: 255 16:13:12 -18.573040 0.0000 BFGS: 256 16:13:12 -18.573040 0.0000 BFGS: 257 16:13:12 -18.573040 0.0000 Minimization converged after 257 steps. Maximum force component: 5.7992634279023695e-09 eV/Angstrom Maximum stress component: 5.485142068380975e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[1.03442366e-10 2.50000000e-01 1.25000000e-01] [1.00000000e+00 7.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 8.75000000e-01] [1.03443920e-10 2.50000000e-01 6.25000000e-01] [5.00000000e-01 2.50000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 1.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 1.77793336e-11]] cellpar = Cell([[17.12489092247225, -1.4526254362551514e-16, -0.7104618554559792], [-6.283913846256444e-17, 5.4586912733408095, -5.527262583285543e-17], [-6.505261420773726, -1.0313856556856257e-16, 14.163718508461546]]) forces = [[-5.79926343e-09 1.79902343e-09 3.28408505e-09] [ 5.79926343e-09 1.79902343e-09 -3.28408505e-09] [ 5.79926343e-09 -1.79902343e-09 -3.28408505e-09] [-5.79926343e-09 -1.79902343e-09 3.28408505e-09] [-1.66178878e-09 2.07904804e-10 -1.88614023e-09] [ 1.66178878e-09 2.07904804e-10 1.88614023e-09] [ 1.66178878e-09 -2.07904804e-10 1.88614023e-09] [-1.66178878e-09 -2.07904804e-10 -1.88614023e-09] [-2.91042847e-09 -5.21417685e-09 -5.41056551e-09] [ 2.91042847e-09 -5.21417685e-09 5.41056551e-09] [ 2.91042847e-09 5.21417685e-09 5.41056551e-09] [-2.91042847e-09 5.21417685e-09 -5.41056551e-09] [-2.07573857e-09 8.15686022e-10 2.82342554e-09] [ 2.07573857e-09 8.15686022e-10 -2.82342554e-09] [ 2.07573857e-09 -8.15686022e-10 -2.82342554e-09] [-2.07573857e-09 -8.15686022e-10 2.82342554e-09]] stress = [-5.48514207e-11 -1.46871289e-11 8.14361479e-12 -2.18115358e-28 -1.78132970e-11 -5.78162926e-28] energy per atom = -1.160815019012419 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP16_14_2e_2e, while relaxed is AB_mC16_12_2i_2i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP16_14_2e_2e, while relaxed is AB_tP8_123_eg_fh. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP16_14_2e_2e, while relaxed is AB_oC4_65_a_c. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group.