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_001 ==== 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 13:04:22 147.821429 27.991288 BFGS: 1 13:04:22 134.488453 24.165522 BFGS: 2 13:04:22 122.963045 22.438986 BFGS: 3 13:04:22 112.169276 21.106467 BFGS: 4 13:04:23 102.151777 19.934233 BFGS: 5 13:04:23 92.936614 18.856599 BFGS: 6 13:04:23 84.520054 17.869528 BFGS: 7 13:04:23 76.874107 16.961357 BFGS: 8 13:04:23 69.967993 16.125747 BFGS: 9 13:04:23 63.749112 15.354940 BFGS: 10 13:04:23 58.160535 14.644109 BFGS: 11 13:04:23 53.144130 13.983184 BFGS: 12 13:04:23 48.635278 13.368566 BFGS: 13 13:04:23 44.576186 12.796167 BFGS: 14 13:04:23 40.912312 12.261816 BFGS: 15 13:04:23 37.593092 11.767454 BFGS: 16 13:04:23 34.575229 11.298513 BFGS: 17 13:04:24 31.822818 10.860991 BFGS: 18 13:04:24 29.303658 10.448427 BFGS: 19 13:04:24 26.987877 10.059503 BFGS: 20 13:04:24 24.852537 9.694564 BFGS: 21 13:04:24 22.876194 9.348632 BFGS: 22 13:04:24 21.042989 9.025204 BFGS: 23 13:04:24 19.337918 8.716115 BFGS: 24 13:04:24 17.749050 8.422690 BFGS: 25 13:04:24 16.264946 8.144331 BFGS: 26 13:04:24 14.875544 7.879850 BFGS: 27 13:04:24 13.571901 7.629015 BFGS: 28 13:04:24 12.345708 7.388894 BFGS: 29 13:04:24 11.190393 7.159621 BFGS: 30 13:04:25 10.099653 6.940307 BFGS: 31 13:04:25 9.067849 6.730139 BFGS: 32 13:04:25 8.089622 6.537459 BFGS: 33 13:04:25 7.161375 6.348612 BFGS: 34 13:04:25 6.278707 6.160063 BFGS: 35 13:04:25 5.437451 5.978294 BFGS: 36 13:04:25 4.634441 5.802930 BFGS: 37 13:04:26 3.866568 5.636958 BFGS: 38 13:04:26 3.131757 5.472493 BFGS: 39 13:04:26 2.427510 5.314400 BFGS: 40 13:04:26 1.751331 5.159936 BFGS: 41 13:04:26 1.101980 5.010209 BFGS: 42 13:04:26 0.477443 4.869883 BFGS: 43 13:04:26 -0.123459 4.733845 BFGS: 44 13:04:27 -0.701732 4.595809 BFGS: 45 13:04:27 -1.258990 4.461815 BFGS: 46 13:04:27 -1.796366 4.331682 BFGS: 47 13:04:27 -2.314895 4.205248 BFGS: 48 13:04:27 -2.815527 4.082370 BFGS: 49 13:04:27 -3.299134 3.962916 BFGS: 50 13:04:27 -3.766524 3.846767 BFGS: 51 13:04:28 -4.218444 3.733639 BFGS: 52 13:04:28 -4.655901 3.630877 BFGS: 53 13:04:28 -5.079065 3.525863 BFGS: 54 13:04:28 -5.489001 3.421011 BFGS: 55 13:04:28 -5.885974 3.319142 BFGS: 56 13:04:28 -6.270521 3.220061 BFGS: 57 13:04:28 -6.643150 3.123674 BFGS: 58 13:04:29 -7.004341 3.029890 BFGS: 59 13:04:29 -7.354787 2.941230 BFGS: 60 13:04:29 -7.695248 2.852061 BFGS: 61 13:04:29 -8.025469 2.765251 BFGS: 62 13:04:29 -8.345894 2.683403 BFGS: 63 13:04:29 -8.656926 2.600682 BFGS: 64 13:04:29 -8.959017 2.520911 BFGS: 65 13:04:29 -9.252643 2.443521 BFGS: 66 13:04:30 -9.537867 2.366572 BFGS: 67 13:04:30 -9.814835 2.291537 BFGS: 68 13:04:30 -10.083840 2.218326 BFGS: 69 13:04:30 -10.345159 2.146854 BFGS: 70 13:04:30 -10.599048 2.077037 BFGS: 71 13:04:30 -10.845746 2.008796 BFGS: 72 13:04:30 -11.085533 1.947211 BFGS: 73 13:04:31 -11.318413 1.881506 BFGS: 74 13:04:31 -11.544864 1.817237 BFGS: 75 13:04:31 -11.764946 1.754262 BFGS: 76 13:04:31 -11.978791 1.692572 BFGS: 77 13:04:31 -12.186684 1.634865 BFGS: 78 13:04:31 -12.388970 1.575261 BFGS: 79 13:04:31 -12.585358 1.516855 BFGS: 80 13:04:31 -12.775962 1.459617 BFGS: 81 13:04:32 -12.960884 1.403521 BFGS: 82 13:04:32 -13.140216 1.348546 BFGS: 83 13:04:32 -13.314042 1.294675 BFGS: 84 13:04:32 -13.482442 1.241893 BFGS: 85 13:04:32 -13.645485 1.190191 BFGS: 86 13:04:32 -13.803238 1.139559 BFGS: 87 13:04:32 -13.955765 1.089993 BFGS: 88 13:04:32 -14.103125 1.041487 BFGS: 89 13:04:32 -14.245377 0.994039 BFGS: 90 13:04:32 -14.382579 0.947648 BFGS: 91 13:04:32 -14.514791 0.902312 BFGS: 92 13:04:32 -14.642132 0.863137 BFGS: 93 13:04:33 -14.764739 0.819097 BFGS: 94 13:04:33 -14.882505 0.781056 BFGS: 95 13:04:33 -14.995505 0.748810 BFGS: 96 13:04:33 -15.103817 0.717264 BFGS: 97 13:04:33 -15.207521 0.686416 BFGS: 98 13:04:33 -15.306845 0.656377 BFGS: 99 13:04:33 -15.401818 0.626878 BFGS: 100 13:04:34 -15.492416 0.598095 BFGS: 101 13:04:34 -15.578737 0.570033 BFGS: 102 13:04:34 -15.661082 0.547238 BFGS: 103 13:04:34 -15.739497 0.521075 BFGS: 104 13:04:34 -15.813833 0.496777 BFGS: 105 13:04:34 -15.884069 0.470892 BFGS: 106 13:04:34 -15.950386 0.445953 BFGS: 107 13:04:35 -16.012944 0.423719 BFGS: 108 13:04:35 -16.071904 0.438937 BFGS: 109 13:04:35 -16.127595 0.451887 BFGS: 110 13:04:35 -16.179991 0.467012 BFGS: 111 13:04:35 -16.229247 0.481907 BFGS: 112 13:04:35 -16.275535 0.496574 BFGS: 113 13:04:35 -16.319058 0.509871 BFGS: 114 13:04:35 -16.360012 0.524240 BFGS: 115 13:04:35 -16.398511 0.538352 BFGS: 116 13:04:35 -16.434738 0.552198 BFGS: 117 13:04:36 -16.468877 0.565761 BFGS: 118 13:04:36 -16.501116 0.579022 BFGS: 119 13:04:36 -16.531648 0.591954 BFGS: 120 13:04:36 -16.560785 0.600991 BFGS: 121 13:04:36 -16.588598 0.613624 BFGS: 122 13:04:36 -16.615269 0.625759 BFGS: 123 13:04:36 -16.641013 0.637338 BFGS: 124 13:04:36 -16.666043 0.648291 BFGS: 125 13:04:36 -16.690580 0.658531 BFGS: 126 13:04:36 -16.714840 0.667952 BFGS: 127 13:04:36 -16.739042 0.676422 BFGS: 128 13:04:37 -16.763405 0.683783 BFGS: 129 13:04:37 -16.788145 0.689839 BFGS: 130 13:04:37 -16.813479 0.694348 BFGS: 131 13:04:37 -16.839623 0.697008 BFGS: 132 13:04:37 -16.866798 0.697436 BFGS: 133 13:04:37 -16.894633 0.695201 BFGS: 134 13:04:37 -16.921427 0.690273 BFGS: 135 13:04:37 -16.947489 0.682681 BFGS: 136 13:04:37 -16.973047 0.672448 BFGS: 137 13:04:37 -16.998259 0.659585 BFGS: 138 13:04:37 -17.023235 0.644092 BFGS: 139 13:04:38 -17.048044 0.625958 BFGS: 140 13:04:38 -17.072724 0.605157 BFGS: 141 13:04:38 -17.097291 0.581648 BFGS: 142 13:04:38 -17.121745 0.555372 BFGS: 143 13:04:38 -17.146068 0.526251 BFGS: 144 13:04:38 -17.170233 0.494178 BFGS: 145 13:04:38 -17.194203 0.459018 BFGS: 146 13:04:38 -17.217932 0.420591 BFGS: 147 13:04:38 -17.241486 0.380939 BFGS: 148 13:04:38 -17.264497 0.340467 BFGS: 149 13:04:38 -17.286136 0.299290 BFGS: 150 13:04:38 -17.307254 0.315700 BFGS: 151 13:04:38 -17.325574 0.324865 BFGS: 152 13:04:38 -17.341300 0.324970 BFGS: 153 13:04:39 -17.355488 0.314689 BFGS: 154 13:04:39 -17.368934 0.291772 BFGS: 155 13:04:39 -17.382475 0.251545 BFGS: 156 13:04:39 -17.396015 0.186168 BFGS: 157 13:04:39 -17.408968 0.147317 BFGS: 158 13:04:39 -17.420092 0.149865 BFGS: 159 13:04:39 -17.430277 0.139949 BFGS: 160 13:04:39 -17.437291 0.129440 BFGS: 161 13:04:39 -17.443125 0.119852 BFGS: 162 13:04:39 -17.448719 0.122928 BFGS: 163 13:04:39 -17.454525 0.127876 BFGS: 164 13:04:39 -17.460539 0.128690 BFGS: 165 13:04:39 -17.466603 0.125366 BFGS: 166 13:04:39 -17.473261 0.118564 BFGS: 167 13:04:40 -17.481325 0.106695 BFGS: 168 13:04:40 -17.492012 0.104776 BFGS: 169 13:04:40 -17.504337 0.134272 BFGS: 170 13:04:40 -17.516816 0.180931 BFGS: 171 13:04:40 -17.527117 0.193384 BFGS: 172 13:04:40 -17.536740 0.188452 BFGS: 173 13:04:40 -17.549019 0.175285 BFGS: 174 13:04:40 -17.564206 0.177294 BFGS: 175 13:04:40 -17.577022 0.177791 BFGS: 176 13:04:40 -17.589793 0.176538 BFGS: 177 13:04:40 -17.603030 0.173078 BFGS: 178 13:04:40 -17.616834 0.167005 BFGS: 179 13:04:40 -17.631123 0.160628 BFGS: 180 13:04:40 -17.645900 0.150498 BFGS: 181 13:04:40 -17.660522 0.137114 BFGS: 182 13:04:41 -17.674217 0.131607 BFGS: 183 13:04:41 -17.685617 0.125321 BFGS: 184 13:04:41 -17.694325 0.121044 BFGS: 185 13:04:41 -17.701158 0.124828 BFGS: 186 13:04:41 -17.706506 0.125018 BFGS: 187 13:04:41 -17.711138 0.122066 BFGS: 188 13:04:41 -17.716086 0.146685 BFGS: 189 13:04:41 -17.725445 0.159641 BFGS: 190 13:04:41 -17.732813 0.133601 BFGS: 191 13:04:41 -17.737413 0.103383 BFGS: 192 13:04:41 -17.739493 0.100423 BFGS: 193 13:04:41 -17.741323 0.092805 BFGS: 194 13:04:41 -17.743828 0.087220 BFGS: 195 13:04:41 -17.746383 0.084651 BFGS: 196 13:04:42 -17.753027 0.076609 BFGS: 197 13:04:42 -17.759266 0.067402 BFGS: 198 13:04:42 -17.764760 0.057540 BFGS: 199 13:04:42 -17.768907 0.050242 BFGS: 200 13:04:42 -17.771200 0.055760 BFGS: 201 13:04:42 -17.771924 0.061458 BFGS: 202 13:04:42 -17.773049 0.065482 BFGS: 203 13:04:42 -17.774302 0.066611 BFGS: 204 13:04:42 -17.775975 0.065488 BFGS: 205 13:04:42 -17.778016 0.065891 BFGS: 206 13:04:42 -17.779261 0.067922 BFGS: 207 13:04:42 -17.780137 0.065574 BFGS: 208 13:04:42 -17.780875 0.063779 BFGS: 209 13:04:43 -17.781391 0.056227 BFGS: 210 13:04:43 -17.783601 0.046157 BFGS: 211 13:04:43 -17.784837 0.051267 BFGS: 212 13:04:43 -17.786162 0.049893 BFGS: 213 13:04:43 -17.786668 0.043696 BFGS: 214 13:04:43 -17.786976 0.037753 BFGS: 215 13:04:43 -17.787518 0.031055 BFGS: 216 13:04:43 -17.788374 0.020887 BFGS: 217 13:04:43 -17.789115 0.016622 BFGS: 218 13:04:43 -17.789522 0.017421 BFGS: 219 13:04:43 -17.789591 0.018428 BFGS: 220 13:04:43 -17.789641 0.018734 BFGS: 221 13:04:43 -17.789723 0.018915 BFGS: 222 13:04:43 -17.789923 0.018707 BFGS: 223 13:04:44 -17.790221 0.017519 BFGS: 224 13:04:44 -17.790522 0.016652 BFGS: 225 13:04:44 -17.790549 0.018134 BFGS: 226 13:04:44 -17.790739 0.013315 BFGS: 227 13:04:44 -17.790759 0.013286 BFGS: 228 13:04:44 -17.790828 0.012612 BFGS: 229 13:04:44 -17.790905 0.011493 BFGS: 230 13:04:44 -17.791065 0.009011 BFGS: 231 13:04:44 -17.791190 0.007389 BFGS: 232 13:04:44 -17.791243 0.004235 BFGS: 233 13:04:44 -17.791252 0.003713 BFGS: 234 13:04:44 -17.791262 0.004487 BFGS: 235 13:04:44 -17.791254 0.005158 BFGS: 236 13:04:44 -17.791273 0.003936 BFGS: 237 13:04:45 -17.791279 0.003951 BFGS: 238 13:04:45 -17.791288 0.004129 BFGS: 239 13:04:45 -17.791299 0.004526 BFGS: 240 13:04:45 -17.791316 0.004780 BFGS: 241 13:04:45 -17.791340 0.004196 BFGS: 242 13:04:45 -17.791357 0.002351 BFGS: 243 13:04:45 -17.791364 0.001159 BFGS: 244 13:04:45 -17.791365 0.001027 BFGS: 245 13:04:45 -17.791365 0.000991 BFGS: 246 13:04:45 -17.791365 0.000927 BFGS: 247 13:04:45 -17.791366 0.000822 BFGS: 248 13:04:45 -17.791367 0.000619 BFGS: 249 13:04:45 -17.791368 0.000600 BFGS: 250 13:04:45 -17.791370 0.000484 BFGS: 251 13:04:45 -17.791371 0.000260 BFGS: 252 13:04:46 -17.791371 0.000170 BFGS: 253 13:04:46 -17.791371 0.000171 BFGS: 254 13:04:46 -17.791371 0.000167 BFGS: 255 13:04:46 -17.791371 0.000159 BFGS: 256 13:04:46 -17.791371 0.000153 BFGS: 257 13:04:46 -17.791371 0.000146 BFGS: 258 13:04:46 -17.791371 0.000115 BFGS: 259 13:04:46 -17.791371 0.000077 BFGS: 260 13:04:46 -17.791371 0.000034 BFGS: 261 13:04:46 -17.791371 0.000016 BFGS: 262 13:04:46 -17.791371 0.000016 BFGS: 263 13:04:46 -17.791371 0.000016 BFGS: 264 13:04:46 -17.791371 0.000015 BFGS: 265 13:04:46 -17.791371 0.000014 BFGS: 266 13:04:47 -17.791371 0.000011 BFGS: 267 13:04:47 -17.791371 0.000009 BFGS: 268 13:04:47 -17.791371 0.000006 BFGS: 269 13:04:47 -17.791371 0.000002 BFGS: 270 13:04:47 -17.791371 0.000000 BFGS: 271 13:04:47 -17.791371 0.000000 BFGS: 272 13:04:47 -17.791371 0.000000 Minimization converged after 272 steps. Maximum force component: 3.3455045165461635e-09 eV/Angstrom Maximum stress component: 4.675068726717276e-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([[29.227842736809936, 4.358156991059832e-17, 0.9065466769240691], [3.422896247421239e-18, 5.0042749671693585, -1.418461995179223e-16], [-13.3862834661307, -1.8175929654660095e-16, 9.219904223693474]]) forces = [[ 1.08851120e-09 3.81545908e-10 4.28120561e-10] [-1.08851120e-09 3.81545908e-10 -4.28120561e-10] [-1.08851120e-09 -3.81545908e-10 -4.28120561e-10] [ 1.08851120e-09 -3.81545908e-10 4.28120561e-10] [-2.57675975e-09 2.10943398e-09 3.34550452e-09] [ 2.57675975e-09 2.10943398e-09 -3.34550452e-09] [ 2.57675975e-09 -2.10943398e-09 -3.34550452e-09] [-2.57675975e-09 -2.10943398e-09 3.34550452e-09] [-1.68376078e-10 -1.40671588e-09 -6.84776502e-10] [ 1.68376078e-10 -1.40671588e-09 6.84776502e-10] [ 1.68376078e-10 1.40671588e-09 6.84776502e-10] [-1.68376078e-10 1.40671588e-09 -6.84776502e-10] [ 2.41895696e-09 5.48829742e-10 -1.89476282e-10] [-2.41895696e-09 5.48829742e-10 1.89476282e-10] [-2.41895696e-09 -5.48829742e-10 1.89476282e-10] [ 2.41895696e-09 -5.48829742e-10 -1.89476282e-10]] stress = [-3.09059856e-11 -4.67506873e-11 1.88281454e-11 -1.03885765e-26 1.12001559e-11 2.05696581e-29] energy per atom = -1.1119606819683172 =============================================== ==== 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 13:04:50 146.573197 27.969181 BFGS: 1 13:04:50 133.619093 26.264172 BFGS: 2 13:04:50 123.948524 24.890666 BFGS: 3 13:04:50 115.401824 23.677461 BFGS: 4 13:04:50 107.697381 22.613658 BFGS: 5 13:04:50 100.699309 21.695188 BFGS: 6 13:04:50 94.329077 20.861356 BFGS: 7 13:04:50 88.507754 20.103731 BFGS: 8 13:04:50 83.181329 19.409069 BFGS: 9 13:04:50 78.299625 18.769991 BFGS: 10 13:04:50 73.818381 18.179215 BFGS: 11 13:04:50 69.694836 17.628975 BFGS: 12 13:04:50 65.889278 17.119829 BFGS: 13 13:04:50 62.373771 16.636861 BFGS: 14 13:04:51 59.112699 16.182183 BFGS: 15 13:04:51 56.078994 15.749147 BFGS: 16 13:04:51 53.245857 15.333213 BFGS: 17 13:04:51 50.589279 14.933924 BFGS: 18 13:04:51 48.088790 14.549129 BFGS: 19 13:04:51 45.726082 14.176939 BFGS: 20 13:04:51 43.484922 13.815776 BFGS: 21 13:04:51 41.350840 13.466932 BFGS: 22 13:04:51 39.312535 13.123425 BFGS: 23 13:04:51 37.357461 12.796139 BFGS: 24 13:04:51 35.476145 12.468735 BFGS: 25 13:04:51 33.662444 12.146401 BFGS: 26 13:04:51 31.910127 11.826118 BFGS: 27 13:04:51 30.211803 11.513741 BFGS: 28 13:04:52 28.563841 11.207813 BFGS: 29 13:04:52 26.962201 10.908501 BFGS: 30 13:04:52 25.403462 10.616091 BFGS: 31 13:04:52 23.884728 10.329535 BFGS: 32 13:04:52 22.402852 10.051686 BFGS: 33 13:04:52 20.956350 9.789176 BFGS: 34 13:04:52 19.544862 9.525273 BFGS: 35 13:04:52 18.166518 9.271749 BFGS: 36 13:04:52 16.821358 9.025014 BFGS: 37 13:04:52 15.509159 8.786391 BFGS: 38 13:04:52 14.230414 8.555425 BFGS: 39 13:04:52 12.985978 8.331547 BFGS: 40 13:04:52 11.776996 8.112530 BFGS: 41 13:04:52 10.604389 7.898871 BFGS: 42 13:04:53 9.469597 7.692377 BFGS: 43 13:04:53 8.374480 7.490599 BFGS: 44 13:04:53 7.320296 7.293141 BFGS: 45 13:04:53 6.307977 7.100020 BFGS: 46 13:04:53 5.337853 6.910413 BFGS: 47 13:04:53 4.410609 6.724548 BFGS: 48 13:04:53 3.526035 6.542394 BFGS: 49 13:04:53 2.683501 6.363951 BFGS: 50 13:04:53 1.881999 6.189232 BFGS: 51 13:04:53 1.119984 6.018616 BFGS: 52 13:04:53 0.395282 5.851124 BFGS: 53 13:04:53 -0.293806 5.692834 BFGS: 54 13:04:53 -0.949168 5.531588 BFGS: 55 13:04:53 -1.571788 5.378853 BFGS: 56 13:04:54 -2.163637 5.223907 BFGS: 57 13:04:54 -2.726349 5.072903 BFGS: 58 13:04:54 -3.261887 4.925666 BFGS: 59 13:04:54 -3.772082 4.782044 BFGS: 60 13:04:54 -4.258633 4.641653 BFGS: 61 13:04:54 -4.723682 4.511571 BFGS: 62 13:04:54 -5.168182 4.376893 BFGS: 63 13:04:54 -5.593447 4.246537 BFGS: 64 13:04:54 -6.000490 4.118280 BFGS: 65 13:04:54 -6.390405 3.995646 BFGS: 66 13:04:54 -6.764070 3.873645 BFGS: 67 13:04:54 -7.122446 3.754750 BFGS: 68 13:04:54 -7.466416 3.639213 BFGS: 69 13:04:54 -7.796818 3.529760 BFGS: 70 13:04:55 -8.114828 3.419731 BFGS: 71 13:04:55 -8.420434 3.312117 BFGS: 72 13:04:55 -8.714267 3.207423 BFGS: 73 13:04:55 -8.996916 3.105590 BFGS: 74 13:04:55 -9.268938 3.006561 BFGS: 75 13:04:55 -9.530859 2.910278 BFGS: 76 13:04:55 -9.783182 2.816685 BFGS: 77 13:04:55 -10.026388 2.725725 BFGS: 78 13:04:55 -10.260935 2.637342 BFGS: 79 13:04:55 -10.487269 2.551479 BFGS: 80 13:04:55 -10.705814 2.468079 BFGS: 81 13:04:55 -10.916981 2.387083 BFGS: 82 13:04:55 -11.121164 2.308434 BFGS: 83 13:04:55 -11.318739 2.232103 BFGS: 84 13:04:56 -11.510217 2.161623 BFGS: 85 13:04:56 -11.695977 2.089470 BFGS: 86 13:04:56 -11.876133 2.019413 BFGS: 87 13:04:56 -12.050996 1.951434 BFGS: 88 13:04:56 -12.220855 1.885480 BFGS: 89 13:04:56 -12.385985 1.821497 BFGS: 90 13:04:56 -12.546635 1.759434 BFGS: 91 13:04:56 -12.703037 1.699241 BFGS: 92 13:04:56 -12.855402 1.640870 BFGS: 93 13:04:56 -13.003919 1.584273 BFGS: 94 13:04:56 -13.148759 1.529404 BFGS: 95 13:04:56 -13.290071 1.476217 BFGS: 96 13:04:56 -13.427987 1.424667 BFGS: 97 13:04:56 -13.562619 1.374708 BFGS: 98 13:04:57 -13.694163 1.326447 BFGS: 99 13:04:57 -13.822822 1.279483 BFGS: 100 13:04:57 -13.948377 1.233971 BFGS: 101 13:04:57 -14.070892 1.189857 BFGS: 102 13:04:57 -14.190419 1.147082 BFGS: 103 13:04:57 -14.306999 1.105585 BFGS: 104 13:04:57 -14.420659 1.065298 BFGS: 105 13:04:57 -14.531421 1.026151 BFGS: 106 13:04:57 -14.639296 0.988069 BFGS: 107 13:04:57 -14.744288 0.950974 BFGS: 108 13:04:57 -14.846393 0.914784 BFGS: 109 13:04:57 -14.945684 0.880242 BFGS: 110 13:04:57 -15.042163 0.845617 BFGS: 111 13:04:57 -15.135926 0.811469 BFGS: 112 13:04:58 -15.227038 0.778568 BFGS: 113 13:04:58 -15.315337 0.751221 BFGS: 114 13:04:58 -15.400441 0.727831 BFGS: 115 13:04:58 -15.482342 0.707851 BFGS: 116 13:04:58 -15.561033 0.687571 BFGS: 117 13:04:58 -15.636500 0.667027 BFGS: 118 13:04:58 -15.708734 0.646259 BFGS: 119 13:04:58 -15.777726 0.625309 BFGS: 120 13:04:58 -15.843474 0.604220 BFGS: 121 13:04:58 -15.906377 0.583040 BFGS: 122 13:04:58 -15.965986 0.562041 BFGS: 123 13:04:58 -16.022350 0.541002 BFGS: 124 13:04:58 -16.075528 0.519985 BFGS: 125 13:04:58 -16.125597 0.499062 BFGS: 126 13:04:59 -16.173043 0.480503 BFGS: 127 13:04:59 -16.217391 0.475340 BFGS: 128 13:04:59 -16.258961 0.469713 BFGS: 129 13:04:59 -16.297965 0.463561 BFGS: 130 13:04:59 -16.334653 0.456811 BFGS: 131 13:04:59 -16.369324 0.449373 BFGS: 132 13:04:59 -16.402335 0.441137 BFGS: 133 13:04:59 -16.434107 0.431964 BFGS: 134 13:04:59 -16.465140 0.421682 BFGS: 135 13:04:59 -16.496012 0.410071 BFGS: 136 13:04:59 -16.527388 0.396854 BFGS: 137 13:04:59 -16.560013 0.381675 BFGS: 138 13:04:59 -16.594701 0.364096 BFGS: 139 13:04:59 -16.632333 0.344791 BFGS: 140 13:05:00 -16.673817 0.321657 BFGS: 141 13:05:00 -16.720068 0.349382 BFGS: 142 13:05:00 -16.772317 0.382021 BFGS: 143 13:05:00 -16.832028 0.412641 BFGS: 144 13:05:00 -16.901018 0.442027 BFGS: 145 13:05:00 -16.969074 0.459405 BFGS: 146 13:05:00 -17.038094 0.465580 BFGS: 147 13:05:00 -17.107728 0.459683 BFGS: 148 13:05:00 -17.169566 0.444539 BFGS: 149 13:05:00 -17.226544 0.425646 BFGS: 150 13:05:00 -17.280275 0.401106 BFGS: 151 13:05:00 -17.331128 0.380432 BFGS: 152 13:05:00 -17.379260 0.372923 BFGS: 153 13:05:00 -17.424733 0.362731 BFGS: 154 13:05:00 -17.467645 0.350010 BFGS: 155 13:05:01 -17.508195 0.337211 BFGS: 156 13:05:01 -17.546370 0.345230 BFGS: 157 13:05:01 -17.582622 0.348999 BFGS: 158 13:05:01 -17.618098 0.348672 BFGS: 159 13:05:01 -17.653534 0.341085 BFGS: 160 13:05:01 -17.690115 0.325394 BFGS: 161 13:05:01 -17.729607 0.298979 BFGS: 162 13:05:01 -17.774839 0.306907 BFGS: 163 13:05:01 -17.832792 0.327543 BFGS: 164 13:05:01 -17.894926 0.324797 BFGS: 165 13:05:01 -17.937458 0.298821 BFGS: 166 13:05:01 -17.961036 0.274996 BFGS: 167 13:05:01 -17.977171 0.253209 BFGS: 168 13:05:01 -17.988611 0.238547 BFGS: 169 13:05:02 -17.996689 0.217934 BFGS: 170 13:05:02 -18.003173 0.212290 BFGS: 171 13:05:02 -18.025104 0.205674 BFGS: 172 13:05:02 -18.047009 0.204865 BFGS: 173 13:05:02 -18.068167 0.206242 BFGS: 174 13:05:02 -18.083973 0.208324 BFGS: 175 13:05:02 -18.095970 0.210844 BFGS: 176 13:05:02 -18.105599 0.213425 BFGS: 177 13:05:02 -18.113726 0.215279 BFGS: 178 13:05:02 -18.121564 0.215152 BFGS: 179 13:05:02 -18.130802 0.211409 BFGS: 180 13:05:02 -18.142689 0.202742 BFGS: 181 13:05:02 -18.155627 0.190785 BFGS: 182 13:05:02 -18.169524 0.181956 BFGS: 183 13:05:02 -18.181862 0.171508 BFGS: 184 13:05:03 -18.195823 0.172035 BFGS: 185 13:05:03 -18.208076 0.172646 BFGS: 186 13:05:03 -18.216453 0.176990 BFGS: 187 13:05:03 -18.219967 0.175832 BFGS: 188 13:05:03 -18.227812 0.169208 BFGS: 189 13:05:03 -18.237938 0.158961 BFGS: 190 13:05:03 -18.250226 0.158045 BFGS: 191 13:05:03 -18.258785 0.160171 BFGS: 192 13:05:03 -18.265901 0.161918 BFGS: 193 13:05:03 -18.271936 0.163763 BFGS: 194 13:05:03 -18.277035 0.165835 BFGS: 195 13:05:03 -18.281344 0.168148 BFGS: 196 13:05:03 -18.285037 0.170665 BFGS: 197 13:05:03 -18.288307 0.173328 BFGS: 198 13:05:04 -18.291340 0.176064 BFGS: 199 13:05:04 -18.294297 0.178799 BFGS: 200 13:05:04 -18.297299 0.181454 BFGS: 201 13:05:04 -18.300430 0.183954 BFGS: 202 13:05:04 -18.303738 0.186224 BFGS: 203 13:05:04 -18.307251 0.191949 BFGS: 204 13:05:04 -18.310984 0.204694 BFGS: 205 13:05:04 -18.314947 0.217305 BFGS: 206 13:05:04 -18.319148 0.229767 BFGS: 207 13:05:04 -18.323602 0.242051 BFGS: 208 13:05:04 -18.328326 0.254113 BFGS: 209 13:05:04 -18.333343 0.265899 BFGS: 210 13:05:04 -18.338687 0.277339 BFGS: 211 13:05:04 -18.344392 0.288250 BFGS: 212 13:05:05 -18.350511 0.299415 BFGS: 213 13:05:05 -18.357063 0.309929 BFGS: 214 13:05:05 -18.364090 0.319083 BFGS: 215 13:05:05 -18.371672 0.327485 BFGS: 216 13:05:05 -18.379859 0.334950 BFGS: 217 13:05:05 -18.388704 0.341379 BFGS: 218 13:05:05 -18.398242 0.346667 BFGS: 219 13:05:05 -18.408502 0.350712 BFGS: 220 13:05:05 -18.419497 0.353408 BFGS: 221 13:05:05 -18.431224 0.354655 BFGS: 222 13:05:05 -18.443660 0.354350 BFGS: 223 13:05:05 -18.456754 0.352392 BFGS: 224 13:05:05 -18.470429 0.348679 BFGS: 225 13:05:05 -18.484572 0.343110 BFGS: 226 13:05:05 -18.499035 0.335575 BFGS: 227 13:05:06 -18.513629 0.325948 BFGS: 228 13:05:06 -18.528126 0.314129 BFGS: 229 13:05:06 -18.542259 0.299949 BFGS: 230 13:05:06 -18.555729 0.283004 BFGS: 231 13:05:06 -18.568209 0.262985 BFGS: 232 13:05:06 -18.578318 0.241990 BFGS: 233 13:05:06 -18.586498 0.219738 BFGS: 234 13:05:06 -18.593376 0.198454 BFGS: 235 13:05:06 -18.599981 0.194827 BFGS: 236 13:05:06 -18.607823 0.190303 BFGS: 237 13:05:06 -18.618878 0.184503 BFGS: 238 13:05:06 -18.635867 0.175839 BFGS: 239 13:05:06 -18.653094 0.161158 BFGS: 240 13:05:06 -18.664656 0.187346 BFGS: 241 13:05:06 -18.673061 0.197385 BFGS: 242 13:05:07 -18.680478 0.186022 BFGS: 243 13:05:07 -18.691085 0.158061 BFGS: 244 13:05:07 -18.702095 0.128315 BFGS: 245 13:05:07 -18.713135 0.098943 BFGS: 246 13:05:07 -18.721670 0.074001 BFGS: 247 13:05:07 -18.728447 0.055018 BFGS: 248 13:05:07 -18.732436 0.049372 BFGS: 249 13:05:07 -18.733427 0.046072 BFGS: 250 13:05:07 -18.734384 0.041824 BFGS: 251 13:05:07 -18.734949 0.038282 BFGS: 252 13:05:07 -18.736091 0.035914 BFGS: 253 13:05:07 -18.737239 0.034303 BFGS: 254 13:05:07 -18.738011 0.033226 BFGS: 255 13:05:07 -18.738236 0.033923 BFGS: 256 13:05:07 -18.738315 0.034704 BFGS: 257 13:05:08 -18.738429 0.035471 BFGS: 258 13:05:08 -18.738698 0.036220 BFGS: 259 13:05:08 -18.739223 0.035784 BFGS: 260 13:05:08 -18.739978 0.031996 BFGS: 261 13:05:08 -18.740572 0.029828 BFGS: 262 13:05:08 -18.740801 0.030818 BFGS: 263 13:05:08 -18.740877 0.029552 BFGS: 264 13:05:08 -18.740972 0.027760 BFGS: 265 13:05:08 -18.741201 0.024716 BFGS: 266 13:05:08 -18.741627 0.023559 BFGS: 267 13:05:08 -18.742210 0.027407 BFGS: 268 13:05:08 -18.742641 0.027915 BFGS: 269 13:05:08 -18.742808 0.025089 BFGS: 270 13:05:08 -18.742888 0.022594 BFGS: 271 13:05:08 -18.743026 0.020731 BFGS: 272 13:05:09 -18.743314 0.022192 BFGS: 273 13:05:09 -18.743803 0.023434 BFGS: 274 13:05:09 -18.744320 0.023234 BFGS: 275 13:05:09 -18.744592 0.021554 BFGS: 276 13:05:09 -18.744681 0.020069 BFGS: 277 13:05:09 -18.744746 0.018864 BFGS: 278 13:05:09 -18.744892 0.017072 BFGS: 279 13:05:09 -18.745174 0.016876 BFGS: 280 13:05:09 -18.745593 0.013571 BFGS: 281 13:05:09 -18.745927 0.011359 BFGS: 282 13:05:09 -18.746043 0.009090 BFGS: 283 13:05:09 -18.746069 0.008692 BFGS: 284 13:05:09 -18.746088 0.007898 BFGS: 285 13:05:09 -18.746131 0.005982 BFGS: 286 13:05:10 -18.746194 0.004730 BFGS: 287 13:05:10 -18.746250 0.003565 BFGS: 288 13:05:10 -18.746271 0.001986 BFGS: 289 13:05:10 -18.746273 0.000979 BFGS: 290 13:05:10 -18.746273 0.001008 BFGS: 291 13:05:10 -18.746274 0.001036 BFGS: 292 13:05:10 -18.746274 0.000993 BFGS: 293 13:05:10 -18.746275 0.000767 BFGS: 294 13:05:10 -18.746276 0.000351 BFGS: 295 13:05:10 -18.746276 0.000143 BFGS: 296 13:05:10 -18.746276 0.000025 BFGS: 297 13:05:10 -18.746276 0.000002 BFGS: 298 13:05:10 -18.746276 0.000000 BFGS: 299 13:05:10 -18.746276 0.000000 BFGS: 300 13:05:10 -18.746276 0.000000 BFGS: 301 13:05:11 -18.746276 0.000000 Minimization converged after 301 steps. Maximum force component: 3.769650213508724e-09 eV/Angstrom Maximum stress component: 2.0478668268891308e-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 1.27768169e-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] [4.87063723e-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] [4.87048180e-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 9.57769419e-11 2.34706940e-01] [7.65293060e-01 5.00000000e-01 2.65293060e-01]] cellpar = Cell([[15.54346632561981, 2.986580135188077e-17, -0.570113013179006], [2.4548596306424622e-17, 10.747889990487444, -4.90729870306423e-17], [-7.1371252092470066, -4.864596101715152e-17, 8.036080072111147]]) forces = [[ 1.13525222e-09 -3.21292075e-09 -8.94597993e-10] [-1.13525222e-09 -3.21292075e-09 8.94597993e-10] [-1.13525222e-09 3.21292075e-09 8.94597993e-10] [ 1.13525222e-09 3.21292075e-09 -8.94597993e-10] [-1.59176295e-09 -5.58523890e-10 -2.58024651e-09] [ 1.59176295e-09 -5.58523890e-10 2.58024651e-09] [ 1.59176295e-09 5.58523890e-10 2.58024651e-09] [-1.59176295e-09 5.58523890e-10 -2.58024651e-09] [ 8.45416043e-10 1.13378666e-09 2.60645311e-09] [-8.45416043e-10 1.13378666e-09 -2.60645311e-09] [-8.45416043e-10 -1.13378666e-09 -2.60645311e-09] [ 8.45416043e-10 -1.13378666e-09 2.60645311e-09] [ 1.52579595e-09 3.76965021e-09 -1.53317360e-09] [-1.52579595e-09 3.76965021e-09 1.53317360e-09] [-1.52579595e-09 -3.76965021e-09 1.53317360e-09] [ 1.52579595e-09 -3.76965021e-09 -1.53317360e-09]] stress = [-6.64775519e-13 2.04786683e-11 3.61079615e-12 -5.25186620e-28 3.96243234e-12 -5.54925968e-28] energy per atom = -1.1716422437916953 =============================================== ==== 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 13:05:13 132.728590 37.243628 BFGS: 1 13:05:13 119.532391 34.471341 BFGS: 2 13:05:13 110.126048 32.432452 BFGS: 3 13:05:13 101.578310 30.518817 BFGS: 4 13:05:13 93.632415 28.691182 BFGS: 5 13:05:13 86.084184 26.911238 BFGS: 6 13:05:13 78.811134 25.160290 BFGS: 7 13:05:13 71.753052 23.432042 BFGS: 8 13:05:13 64.907837 21.733925 BFGS: 9 13:05:13 58.319135 20.084068 BFGS: 10 13:05:14 52.057347 18.506731 BFGS: 11 13:05:14 46.196032 17.026602 BFGS: 12 13:05:14 40.789555 15.662250 BFGS: 13 13:05:14 35.867095 14.423210 BFGS: 14 13:05:14 31.429371 13.316732 BFGS: 15 13:05:14 27.453162 12.328187 BFGS: 16 13:05:14 23.894634 11.453074 BFGS: 17 13:05:14 20.708679 10.676524 BFGS: 18 13:05:14 17.849894 9.985735 BFGS: 19 13:05:14 15.274512 9.368362 BFGS: 20 13:05:14 12.948368 8.816985 BFGS: 21 13:05:14 10.839133 8.313899 BFGS: 22 13:05:14 8.917494 7.859286 BFGS: 23 13:05:14 7.160829 7.436117 BFGS: 24 13:05:14 5.546199 7.046099 BFGS: 25 13:05:15 4.059883 6.683994 BFGS: 26 13:05:15 2.687865 6.346140 BFGS: 27 13:05:15 1.418317 6.029937 BFGS: 28 13:05:15 0.241122 5.734092 BFGS: 29 13:05:15 -0.852354 5.456329 BFGS: 30 13:05:15 -1.869271 5.189930 BFGS: 31 13:05:15 -2.816067 4.938090 BFGS: 32 13:05:15 -3.698800 4.701352 BFGS: 33 13:05:15 -4.521901 4.474867 BFGS: 34 13:05:15 -5.286308 4.261197 BFGS: 35 13:05:15 -5.992619 4.060669 BFGS: 36 13:05:15 -6.646842 3.877576 BFGS: 37 13:05:15 -7.254611 3.700323 BFGS: 38 13:05:15 -7.820219 3.534789 BFGS: 39 13:05:16 -8.347066 3.374424 BFGS: 40 13:05:16 -8.838227 3.223121 BFGS: 41 13:05:16 -9.296944 3.080117 BFGS: 42 13:05:16 -9.726081 2.944734 BFGS: 43 13:05:16 -10.128231 2.819545 BFGS: 44 13:05:16 -10.506053 2.697829 BFGS: 45 13:05:16 -10.861370 2.581375 BFGS: 46 13:05:16 -11.195552 2.470506 BFGS: 47 13:05:16 -11.510277 2.365649 BFGS: 48 13:05:16 -11.806944 2.264678 BFGS: 49 13:05:16 -12.086832 2.168170 BFGS: 50 13:05:16 -12.351291 2.075982 BFGS: 51 13:05:16 -12.601385 1.987451 BFGS: 52 13:05:16 -12.837979 1.902638 BFGS: 53 13:05:17 -13.061463 1.821131 BFGS: 54 13:05:17 -13.272860 1.742767 BFGS: 55 13:05:17 -13.472885 1.667343 BFGS: 56 13:05:17 -13.662182 1.594675 BFGS: 57 13:05:17 -13.841337 1.524596 BFGS: 58 13:05:17 -14.010885 1.456961 BFGS: 59 13:05:17 -14.171566 1.393066 BFGS: 60 13:05:17 -14.323428 1.329854 BFGS: 61 13:05:17 -14.467034 1.268722 BFGS: 62 13:05:17 -14.602770 1.209580 BFGS: 63 13:05:17 -14.730998 1.152352 BFGS: 64 13:05:17 -14.852061 1.096975 BFGS: 65 13:05:17 -14.966285 1.043397 BFGS: 66 13:05:17 -15.073985 0.991578 BFGS: 67 13:05:18 -15.175470 0.941488 BFGS: 68 13:05:18 -15.271039 0.893105 BFGS: 69 13:05:18 -15.360991 0.846417 BFGS: 70 13:05:18 -15.445626 0.802253 BFGS: 71 13:05:18 -15.525640 0.761575 BFGS: 72 13:05:18 -15.601077 0.723764 BFGS: 73 13:05:18 -15.671995 0.712763 BFGS: 74 13:05:18 -15.738714 0.700985 BFGS: 75 13:05:18 -15.801561 0.688381 BFGS: 76 13:05:18 -15.861077 0.674925 BFGS: 77 13:05:18 -15.917271 0.660598 BFGS: 78 13:05:18 -15.970552 0.645324 BFGS: 79 13:05:18 -16.021262 0.629079 BFGS: 80 13:05:18 -16.069748 0.611843 BFGS: 81 13:05:18 -16.116365 0.593603 BFGS: 82 13:05:19 -16.161485 0.574355 BFGS: 83 13:05:19 -16.205499 0.554104 BFGS: 84 13:05:19 -16.248837 0.532861 BFGS: 85 13:05:19 -16.292149 0.509347 BFGS: 86 13:05:19 -16.335545 0.534736 BFGS: 87 13:05:19 -16.380035 0.563952 BFGS: 88 13:05:19 -16.426588 0.592850 BFGS: 89 13:05:19 -16.476590 0.621520 BFGS: 90 13:05:19 -16.532188 0.650028 BFGS: 91 13:05:19 -16.597074 0.678283 BFGS: 92 13:05:19 -16.674870 0.703924 BFGS: 93 13:05:19 -16.756840 0.718355 BFGS: 94 13:05:19 -16.827699 0.716769 BFGS: 95 13:05:19 -16.887020 0.705000 BFGS: 96 13:05:19 -16.941560 0.687353 BFGS: 97 13:05:20 -16.993313 0.665859 BFGS: 98 13:05:20 -17.042704 0.641593 BFGS: 99 13:05:20 -17.089629 0.615204 BFGS: 100 13:05:20 -17.133870 0.587134 BFGS: 101 13:05:20 -17.175278 0.557715 BFGS: 102 13:05:20 -17.213840 0.527213 BFGS: 103 13:05:20 -17.249690 0.495853 BFGS: 104 13:05:20 -17.283082 0.463833 BFGS: 105 13:05:20 -17.314365 0.431336 BFGS: 106 13:05:20 -17.343944 0.398536 BFGS: 107 13:05:20 -17.372257 0.410616 BFGS: 108 13:05:20 -17.399743 0.434950 BFGS: 109 13:05:20 -17.426834 0.457951 BFGS: 110 13:05:20 -17.453934 0.479134 BFGS: 111 13:05:20 -17.481419 0.498045 BFGS: 112 13:05:21 -17.509631 0.514243 BFGS: 113 13:05:21 -17.538879 0.527286 BFGS: 114 13:05:21 -17.569444 0.536711 BFGS: 115 13:05:21 -17.601575 0.542014 BFGS: 116 13:05:21 -17.635484 0.542625 BFGS: 117 13:05:21 -17.671336 0.537875 BFGS: 118 13:05:21 -17.709215 0.526959 BFGS: 119 13:05:21 -17.749060 0.508885 BFGS: 120 13:05:21 -17.790550 0.482408 BFGS: 121 13:05:21 -17.825864 0.452539 BFGS: 122 13:05:21 -17.854681 0.421893 BFGS: 123 13:05:21 -17.878707 0.390937 BFGS: 124 13:05:21 -17.898978 0.359984 BFGS: 125 13:05:21 -17.916209 0.329246 BFGS: 126 13:05:21 -17.930999 0.298886 BFGS: 127 13:05:22 -17.943941 0.269050 BFGS: 128 13:05:22 -17.955695 0.239909 BFGS: 129 13:05:22 -17.967006 0.217714 BFGS: 130 13:05:22 -17.978671 0.221227 BFGS: 131 13:05:22 -17.991454 0.221088 BFGS: 132 13:05:22 -18.005984 0.229081 BFGS: 133 13:05:22 -18.022697 0.235889 BFGS: 134 13:05:22 -18.041789 0.235928 BFGS: 135 13:05:22 -18.063154 0.226985 BFGS: 136 13:05:22 -18.086211 0.205673 BFGS: 137 13:05:22 -18.105201 0.175038 BFGS: 138 13:05:22 -18.120107 0.153427 BFGS: 139 13:05:22 -18.131665 0.168422 BFGS: 140 13:05:22 -18.140392 0.169009 BFGS: 141 13:05:22 -18.146007 0.150065 BFGS: 142 13:05:23 -18.150683 0.131046 BFGS: 143 13:05:23 -18.156247 0.143466 BFGS: 144 13:05:23 -18.162394 0.139413 BFGS: 145 13:05:23 -18.170510 0.115063 BFGS: 146 13:05:23 -18.175814 0.092974 BFGS: 147 13:05:23 -18.179934 0.088595 BFGS: 148 13:05:23 -18.182620 0.071680 BFGS: 149 13:05:23 -18.183932 0.068036 BFGS: 150 13:05:23 -18.186526 0.066489 BFGS: 151 13:05:23 -18.188690 0.064425 BFGS: 152 13:05:23 -18.190338 0.063472 BFGS: 153 13:05:23 -18.191172 0.064914 BFGS: 154 13:05:23 -18.191886 0.065433 BFGS: 155 13:05:23 -18.192867 0.067491 BFGS: 156 13:05:23 -18.194468 0.070479 BFGS: 157 13:05:24 -18.196855 0.073754 BFGS: 158 13:05:24 -18.199729 0.082249 BFGS: 159 13:05:24 -18.202395 0.089861 BFGS: 160 13:05:24 -18.204905 0.092585 BFGS: 161 13:05:24 -18.207202 0.098320 BFGS: 162 13:05:24 -18.210422 0.107971 BFGS: 163 13:05:24 -18.214383 0.114140 BFGS: 164 13:05:24 -18.218878 0.118694 BFGS: 165 13:05:24 -18.223758 0.122296 BFGS: 166 13:05:24 -18.228951 0.125166 BFGS: 167 13:05:24 -18.234416 0.127381 BFGS: 168 13:05:24 -18.240125 0.128971 BFGS: 169 13:05:24 -18.246057 0.129945 BFGS: 170 13:05:24 -18.252189 0.130303 BFGS: 171 13:05:24 -18.258500 0.134644 BFGS: 172 13:05:25 -18.264966 0.141685 BFGS: 173 13:05:25 -18.271564 0.148859 BFGS: 174 13:05:25 -18.278269 0.156146 BFGS: 175 13:05:25 -18.285058 0.163513 BFGS: 176 13:05:25 -18.291907 0.170918 BFGS: 177 13:05:25 -18.298792 0.178308 BFGS: 178 13:05:25 -18.305691 0.185618 BFGS: 179 13:05:25 -18.312581 0.192779 BFGS: 180 13:05:25 -18.319443 0.199714 BFGS: 181 13:05:25 -18.326259 0.206337 BFGS: 182 13:05:25 -18.333013 0.212560 BFGS: 183 13:05:25 -18.339697 0.218290 BFGS: 184 13:05:25 -18.346306 0.223426 BFGS: 185 13:05:25 -18.352845 0.227863 BFGS: 186 13:05:25 -18.359330 0.231491 BFGS: 187 13:05:26 -18.365793 0.234190 BFGS: 188 13:05:26 -18.372283 0.235825 BFGS: 189 13:05:26 -18.378872 0.236251 BFGS: 190 13:05:26 -18.385659 0.235297 BFGS: 191 13:05:26 -18.392772 0.232762 BFGS: 192 13:05:26 -18.400377 0.228402 BFGS: 193 13:05:26 -18.408685 0.221911 BFGS: 194 13:05:26 -18.417964 0.212876 BFGS: 195 13:05:26 -18.428573 0.200708 BFGS: 196 13:05:26 -18.441026 0.184481 BFGS: 197 13:05:26 -18.456167 0.173769 BFGS: 198 13:05:26 -18.475681 0.180252 BFGS: 199 13:05:26 -18.496770 0.180277 BFGS: 200 13:05:26 -18.508897 0.172347 BFGS: 201 13:05:26 -18.517646 0.162443 BFGS: 202 13:05:27 -18.524750 0.152026 BFGS: 203 13:05:27 -18.530615 0.141277 BFGS: 204 13:05:27 -18.535324 0.130097 BFGS: 205 13:05:27 -18.538963 0.117794 BFGS: 206 13:05:27 -18.541621 0.104521 BFGS: 207 13:05:27 -18.544023 0.100212 BFGS: 208 13:05:27 -18.549966 0.087406 BFGS: 209 13:05:27 -18.553947 0.087808 BFGS: 210 13:05:27 -18.558676 0.067832 BFGS: 211 13:05:27 -18.561445 0.067645 BFGS: 212 13:05:27 -18.563261 0.060123 BFGS: 213 13:05:27 -18.564553 0.055097 BFGS: 214 13:05:27 -18.565725 0.052581 BFGS: 215 13:05:27 -18.566950 0.051575 BFGS: 216 13:05:27 -18.568504 0.044417 BFGS: 217 13:05:28 -18.570131 0.029182 BFGS: 218 13:05:28 -18.571164 0.021119 BFGS: 219 13:05:28 -18.571493 0.022941 BFGS: 220 13:05:28 -18.571597 0.022652 BFGS: 221 13:05:28 -18.571722 0.023172 BFGS: 222 13:05:28 -18.571955 0.022273 BFGS: 223 13:05:28 -18.572258 0.018360 BFGS: 224 13:05:28 -18.572480 0.012467 BFGS: 225 13:05:28 -18.572561 0.009907 BFGS: 226 13:05:28 -18.572593 0.009219 BFGS: 227 13:05:28 -18.572637 0.008471 BFGS: 228 13:05:28 -18.572723 0.006743 BFGS: 229 13:05:28 -18.572842 0.007002 BFGS: 230 13:05:28 -18.572931 0.007764 BFGS: 231 13:05:29 -18.572959 0.006736 BFGS: 232 13:05:29 -18.572964 0.005812 BFGS: 233 13:05:29 -18.572967 0.005213 BFGS: 234 13:05:29 -18.572974 0.003970 BFGS: 235 13:05:29 -18.572987 0.003684 BFGS: 236 13:05:29 -18.573005 0.003185 BFGS: 237 13:05:29 -18.573016 0.002468 BFGS: 238 13:05:29 -18.573019 0.002061 BFGS: 239 13:05:29 -18.573020 0.001960 BFGS: 240 13:05:29 -18.573020 0.001881 BFGS: 241 13:05:29 -18.573022 0.001937 BFGS: 242 13:05:29 -18.573026 0.001844 BFGS: 243 13:05:29 -18.573030 0.001768 BFGS: 244 13:05:29 -18.573033 0.001544 BFGS: 245 13:05:29 -18.573034 0.001469 BFGS: 246 13:05:30 -18.573035 0.001321 BFGS: 247 13:05:30 -18.573036 0.001221 BFGS: 248 13:05:30 -18.573037 0.001264 BFGS: 249 13:05:30 -18.573039 0.001044 BFGS: 250 13:05:30 -18.573040 0.000499 BFGS: 251 13:05:30 -18.573040 0.000104 BFGS: 252 13:05:30 -18.573040 0.000011 BFGS: 253 13:05:30 -18.573040 0.000001 BFGS: 254 13:05:30 -18.573040 0.000000 BFGS: 255 13:05:30 -18.573040 0.000000 BFGS: 256 13:05:30 -18.573040 0.000000 BFGS: 257 13:05:30 -18.573040 0.000000 Minimization converged after 257 steps. Maximum force component: 5.7992762776962385e-09 eV/Angstrom Maximum stress component: 5.4851597388672797e-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 = [[1.03444808e-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] [1.03445474e-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 1.77804438e-11]] cellpar = Cell([[17.12489092247228, -1.594328109086595e-16, -0.7104618554548469], [-7.038282706358607e-17, 5.45869127334081, 1.2791627287237436e-17], [-6.505261420774662, 8.273545802326315e-17, 14.163718508461116]]) forces = [[-5.79927628e-09 1.79902449e-09 3.28408501e-09] [ 5.79927628e-09 1.79902449e-09 -3.28408501e-09] [ 5.79927628e-09 -1.79902449e-09 -3.28408501e-09] [-5.79927628e-09 -1.79902449e-09 3.28408501e-09] [-1.66179269e-09 2.07905942e-10 -1.88613796e-09] [ 1.66179269e-09 2.07905942e-10 1.88613796e-09] [ 1.66179269e-09 -2.07905942e-10 1.88613796e-09] [-1.66179269e-09 -2.07905942e-10 -1.88613796e-09] [-2.91042989e-09 -5.21417897e-09 -5.41056538e-09] [ 2.91042989e-09 -5.21417897e-09 5.41056538e-09] [ 2.91042989e-09 5.21417897e-09 5.41056538e-09] [-2.91042989e-09 5.21417897e-09 -5.41056538e-09] [-2.07573076e-09 8.15685495e-10 2.82342621e-09] [ 2.07573076e-09 8.15685495e-10 -2.82342621e-09] [ 2.07573076e-09 -8.15685495e-10 -2.82342621e-09] [-2.07573076e-09 -8.15685495e-10 2.82342621e-09]] stress = [-5.48515974e-11 -1.46871956e-11 8.14358508e-12 -2.44300314e-28 -1.78133604e-11 -6.47572054e-28] energy per atom = -1.1608150190124185 =============================================== 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.