element(s): ['S'] AFLOW prototype label: A_mP28_14_7e 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', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8037', '0.77601192', '0.96535446', '97.3409', '0.37273041', '0.1912782', '0.55547686', '0.44767069', '0.37878627', '0.66514659', '0.22341489', '0.11024227', '0.63961418', '0.31827724', '0.56674086', '0.6096735', '0.084837467', '0.28772778', '0.58497939', '0.22067413', '0.60142018', '0.75529584', '0.069101214', '0.41862764', '0.73995732'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.62726959 0.1912782 0.07179273] [0.55232931 0.37878627 0.88718272] [0.77658511 0.11024227 0.13697093] [0.68172276 0.56674086 0.07204926] [0.91516253 0.28772778 0.33018314] [0.77932587 0.60142018 0.02403003] [0.93089879 0.41862764 0.19094147]] spacegroup = 14 cell = [[15.9464, 0, 0], [0, 8.3838, 0], [-7.7239828817714, 0, 7.0080291667559]] ========================================= Step Time Energy fmax BFGS: 0 15:33:59 188.689714 40.973229 BFGS: 1 15:33:59 137.480068 33.716426 BFGS: 2 15:33:59 102.909799 28.485004 BFGS: 3 15:33:59 74.645805 24.203724 BFGS: 4 15:33:59 53.103146 20.543696 BFGS: 5 15:33:59 37.236746 18.204269 BFGS: 6 15:33:59 24.525225 16.305905 BFGS: 7 15:33:59 13.967971 14.738561 BFGS: 8 15:33:59 4.930683 13.370246 BFGS: 9 15:33:59 -2.984614 12.143345 BFGS: 10 15:33:59 -10.058849 11.089502 BFGS: 11 15:33:59 -16.504716 10.126304 BFGS: 12 15:33:59 -22.482861 9.221676 BFGS: 13 15:33:59 -28.108884 8.355261 BFGS: 14 15:33:59 -33.448078 7.492698 BFGS: 15 15:33:59 -38.489248 6.588041 BFGS: 16 15:33:59 -42.717129 5.942344 BFGS: 17 15:33:59 -46.275807 5.302476 BFGS: 18 15:33:59 -49.262301 4.581032 BFGS: 19 15:33:59 -51.695559 3.857199 BFGS: 20 15:33:59 -53.448751 3.174092 BFGS: 21 15:33:59 -54.680968 2.454983 BFGS: 22 15:33:59 -55.603162 2.044442 BFGS: 23 15:33:59 -56.300256 1.804896 BFGS: 24 15:33:59 -56.911156 1.481484 BFGS: 25 15:33:59 -57.473532 1.112805 BFGS: 26 15:33:59 -57.965110 1.076802 BFGS: 27 15:33:59 -58.417912 1.200000 BFGS: 28 15:33:59 -58.878179 1.319856 BFGS: 29 15:33:59 -59.372140 1.535466 BFGS: 30 15:33:59 -59.902728 1.789174 BFGS: 31 15:33:59 -60.452999 1.953370 BFGS: 32 15:33:59 -60.960413 1.902232 BFGS: 33 15:33:59 -61.413790 1.676514 BFGS: 34 15:33:59 -61.821911 1.395462 BFGS: 35 15:33:59 -62.197870 1.326916 BFGS: 36 15:33:59 -62.566253 1.317140 BFGS: 37 15:33:59 -62.911814 1.272477 BFGS: 38 15:33:59 -63.257412 1.231154 BFGS: 39 15:33:59 -63.609004 1.124888 BFGS: 40 15:33:59 -63.959435 0.979368 BFGS: 41 15:33:59 -64.295865 0.894437 BFGS: 42 15:33:59 -64.603488 0.856341 BFGS: 43 15:33:59 -64.873181 0.923225 BFGS: 44 15:33:59 -65.103054 0.954623 BFGS: 45 15:33:59 -65.301599 0.895380 BFGS: 46 15:33:59 -65.480057 0.694213 BFGS: 47 15:33:59 -65.646518 0.648179 BFGS: 48 15:33:59 -65.767580 0.601660 BFGS: 49 15:33:59 -65.872387 0.478596 BFGS: 50 15:33:59 -65.952212 0.481928 BFGS: 51 15:33:59 -66.022823 0.424894 BFGS: 52 15:33:59 -66.076406 0.415306 BFGS: 53 15:33:59 -66.110088 0.422839 BFGS: 54 15:33:59 -66.137442 0.402311 BFGS: 55 15:33:59 -66.167782 0.375578 BFGS: 56 15:33:59 -66.203692 0.402766 BFGS: 57 15:33:59 -66.262058 0.499816 BFGS: 58 15:33:59 -66.409510 0.658217 BFGS: 59 15:33:59 -66.511890 0.848753 BFGS: 60 15:33:59 -66.843197 0.952567 BFGS: 61 15:33:59 -67.265282 1.018191 BFGS: 62 15:33:59 -67.743710 1.040939 BFGS: 63 15:33:59 -68.242175 1.052526 BFGS: 64 15:33:59 -68.724800 1.023493 BFGS: 65 15:33:59 -69.171272 0.956570 BFGS: 66 15:33:59 -69.556365 0.849093 BFGS: 67 15:33:59 -69.855918 0.829204 BFGS: 68 15:33:59 -70.049457 0.888030 BFGS: 69 15:33:59 -70.145097 0.852617 BFGS: 70 15:33:59 -70.296008 0.711988 BFGS: 71 15:33:59 -70.516182 0.606480 BFGS: 72 15:33:59 -70.717083 0.524912 BFGS: 73 15:33:59 -70.854775 0.624402 BFGS: 74 15:33:59 -70.980553 0.649829 BFGS: 75 15:33:59 -71.125011 0.599500 BFGS: 76 15:33:59 -71.278530 0.531303 BFGS: 77 15:33:59 -71.408102 0.532303 BFGS: 78 15:34:00 -71.475678 0.459715 BFGS: 79 15:34:00 -71.513308 0.404061 BFGS: 80 15:34:00 -71.547015 0.326269 BFGS: 81 15:34:00 -71.584784 0.253166 BFGS: 82 15:34:00 -71.627237 0.356383 BFGS: 83 15:34:00 -71.651624 0.408262 BFGS: 84 15:34:00 -71.662916 0.407061 BFGS: 85 15:34:00 -71.672151 0.388931 BFGS: 86 15:34:00 -71.684915 0.360585 BFGS: 87 15:34:00 -71.700418 0.336967 BFGS: 88 15:34:00 -71.715421 0.322396 BFGS: 89 15:34:00 -71.730207 0.312460 BFGS: 90 15:34:00 -71.744772 0.300640 BFGS: 91 15:34:00 -71.759138 0.286780 BFGS: 92 15:34:00 -71.773257 0.270029 BFGS: 93 15:34:00 -71.787008 0.251401 BFGS: 94 15:34:00 -71.800239 0.230982 BFGS: 95 15:34:00 -71.812799 0.209522 BFGS: 96 15:34:00 -71.824566 0.187217 BFGS: 97 15:34:00 -71.835464 0.164596 BFGS: 98 15:34:00 -71.845465 0.141877 BFGS: 99 15:34:00 -71.854595 0.130683 BFGS: 100 15:34:00 -71.862928 0.132587 BFGS: 101 15:34:00 -71.870576 0.137338 BFGS: 102 15:34:00 -71.877682 0.142601 BFGS: 103 15:34:00 -71.884398 0.147238 BFGS: 104 15:34:00 -71.890870 0.150543 BFGS: 105 15:34:00 -71.897219 0.152145 BFGS: 106 15:34:00 -71.903525 0.151999 BFGS: 107 15:34:00 -71.909833 0.150277 BFGS: 108 15:34:00 -71.916154 0.147281 BFGS: 109 15:34:00 -71.922478 0.143345 BFGS: 110 15:34:00 -71.928784 0.139183 BFGS: 111 15:34:00 -71.935051 0.140411 BFGS: 112 15:34:00 -71.941263 0.140177 BFGS: 113 15:34:00 -71.947407 0.138627 BFGS: 114 15:34:00 -71.953478 0.135893 BFGS: 115 15:34:00 -71.959477 0.132081 BFGS: 116 15:34:00 -71.965415 0.127262 BFGS: 117 15:34:00 -71.971316 0.121470 BFGS: 118 15:34:00 -71.977222 0.114714 BFGS: 119 15:34:00 -71.983224 0.107029 BFGS: 120 15:34:00 -71.989528 0.100387 BFGS: 121 15:34:00 -71.995296 0.106339 BFGS: 122 15:34:00 -72.000005 0.110580 BFGS: 123 15:34:00 -72.008285 0.118406 BFGS: 124 15:34:00 -72.015520 0.117975 BFGS: 125 15:34:00 -72.023269 0.103562 BFGS: 126 15:34:00 -72.027945 0.088673 BFGS: 127 15:34:00 -72.030382 0.075767 BFGS: 128 15:34:00 -72.032963 0.087880 BFGS: 129 15:34:00 -72.035403 0.103904 BFGS: 130 15:34:00 -72.038302 0.094562 BFGS: 131 15:34:00 -72.040930 0.086175 BFGS: 132 15:34:00 -72.043450 0.082593 BFGS: 133 15:34:00 -72.046956 0.096592 BFGS: 134 15:34:00 -72.054365 0.104696 BFGS: 135 15:34:00 -72.061109 0.139222 BFGS: 136 15:34:00 -72.070463 0.169054 BFGS: 137 15:34:00 -72.084326 0.199203 BFGS: 138 15:34:00 -72.103455 0.224956 BFGS: 139 15:34:00 -72.127224 0.246203 BFGS: 140 15:34:00 -72.152726 0.260382 BFGS: 141 15:34:00 -72.176311 0.267606 BFGS: 142 15:34:00 -72.197020 0.280406 BFGS: 143 15:34:00 -72.214975 0.297340 BFGS: 144 15:34:00 -72.231760 0.302449 BFGS: 145 15:34:00 -72.250227 0.295933 BFGS: 146 15:34:00 -72.272050 0.277916 BFGS: 147 15:34:00 -72.298349 0.247062 BFGS: 148 15:34:00 -72.330046 0.215195 BFGS: 149 15:34:00 -72.369427 0.231218 BFGS: 150 15:34:00 -72.402911 0.229086 BFGS: 151 15:34:00 -72.423189 0.225443 BFGS: 152 15:34:00 -72.443204 0.271546 BFGS: 153 15:34:00 -72.453346 0.270170 BFGS: 154 15:34:00 -72.466385 0.282236 BFGS: 155 15:34:00 -72.479600 0.285843 BFGS: 156 15:34:00 -72.494280 0.286450 BFGS: 157 15:34:00 -72.510050 0.282299 BFGS: 158 15:34:00 -72.526939 0.273589 BFGS: 159 15:34:00 -72.544764 0.259790 BFGS: 160 15:34:00 -72.563357 0.240659 BFGS: 161 15:34:00 -72.582435 0.215696 BFGS: 162 15:34:00 -72.601615 0.184473 BFGS: 163 15:34:00 -72.620319 0.146420 BFGS: 164 15:34:00 -72.637688 0.115817 BFGS: 165 15:34:00 -72.652292 0.098984 BFGS: 166 15:34:00 -72.660785 0.089635 BFGS: 167 15:34:00 -72.662510 0.086308 BFGS: 168 15:34:00 -72.668557 0.076181 BFGS: 169 15:34:00 -72.673341 0.088699 BFGS: 170 15:34:00 -72.678602 0.103255 BFGS: 171 15:34:00 -72.684741 0.105431 BFGS: 172 15:34:00 -72.691810 0.103262 BFGS: 173 15:34:00 -72.699212 0.118026 BFGS: 174 15:34:00 -72.702872 0.108904 BFGS: 175 15:34:00 -72.705824 0.072107 BFGS: 176 15:34:00 -72.707144 0.072642 BFGS: 177 15:34:00 -72.708374 0.078627 BFGS: 178 15:34:00 -72.709162 0.073467 BFGS: 179 15:34:01 -72.709789 0.068974 BFGS: 180 15:34:01 -72.710615 0.060980 BFGS: 181 15:34:01 -72.711878 0.050503 BFGS: 182 15:34:01 -72.713459 0.058004 BFGS: 183 15:34:01 -72.714897 0.052222 BFGS: 184 15:34:01 -72.715894 0.049675 BFGS: 185 15:34:01 -72.716602 0.050156 BFGS: 186 15:34:01 -72.717174 0.046946 BFGS: 187 15:34:01 -72.717593 0.041782 BFGS: 188 15:34:01 -72.717910 0.037234 BFGS: 189 15:34:01 -72.718255 0.033099 BFGS: 190 15:34:01 -72.718740 0.031343 BFGS: 191 15:34:01 -72.719333 0.028874 BFGS: 192 15:34:01 -72.719851 0.037519 BFGS: 193 15:34:01 -72.720181 0.034818 BFGS: 194 15:34:01 -72.720392 0.034394 BFGS: 195 15:34:01 -72.720559 0.032627 BFGS: 196 15:34:01 -72.720698 0.030507 BFGS: 197 15:34:01 -72.720816 0.028991 BFGS: 198 15:34:01 -72.720959 0.027723 BFGS: 199 15:34:01 -72.721208 0.032680 BFGS: 200 15:34:01 -72.721637 0.035107 BFGS: 201 15:34:01 -72.722178 0.028828 BFGS: 202 15:34:01 -72.722547 0.014974 BFGS: 203 15:34:01 -72.722655 0.007614 BFGS: 204 15:34:01 -72.722672 0.006039 BFGS: 205 15:34:01 -72.722681 0.006095 BFGS: 206 15:34:01 -72.722696 0.006321 BFGS: 207 15:34:01 -72.722719 0.006743 BFGS: 208 15:34:01 -72.722753 0.008131 BFGS: 209 15:34:01 -72.722792 0.009059 BFGS: 210 15:34:01 -72.722831 0.009217 BFGS: 211 15:34:01 -72.722867 0.009381 BFGS: 212 15:34:01 -72.722901 0.009362 BFGS: 213 15:34:01 -72.722926 0.006715 BFGS: 214 15:34:01 -72.722939 0.002824 BFGS: 215 15:34:01 -72.722942 0.000752 BFGS: 216 15:34:01 -72.722942 0.000234 BFGS: 217 15:34:01 -72.722942 0.000065 BFGS: 218 15:34:01 -72.722942 0.000022 BFGS: 219 15:34:01 -72.722942 0.000004 BFGS: 220 15:34:01 -72.722942 0.000001 BFGS: 221 15:34:01 -72.722942 0.000000 BFGS: 222 15:34:01 -72.722942 0.000000 BFGS: 223 15:34:01 -72.722942 0.000000 BFGS: 224 15:34:01 -72.722942 0.000000 BFGS: 225 15:34:01 -72.722942 0.000000 Minimization converged after 225 steps. Maximum force component: 5.114226719199478e-09 eV/Angstrom Maximum stress component: 6.027454461659665e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.67504346 0.16401714 0.25526844] [0.32495654 0.66401714 0.24473156] [0.32495654 0.83598286 0.74473156] [0.67504346 0.33598286 0.75526844] [0.50704274 0.35339273 0.84013881] [0.49295726 0.85339273 0.65986119] [0.49295726 0.64660727 0.15986119] [0.50704274 0.14660727 0.34013881] [0.72325342 0.07001313 0.01330992] [0.27674658 0.57001313 0.48669008] [0.27674658 0.92998687 0.98669008] [0.72325342 0.42998687 0.51330992] [0.73518704 0.55553072 0.20982324] [0.26481296 0.05553072 0.29017676] [0.26481296 0.44446928 0.79017676] [0.73518704 0.94446928 0.70982324] [0.9569448 0.31537029 0.39676551] [0.0430552 0.81537029 0.10323449] [0.0430552 0.68462971 0.60323449] [0.9569448 0.18462971 0.89676551] [0.77094796 0.66934983 0.96644617] [0.22905204 0.16934983 0.53355383] [0.22905204 0.33065017 0.03355383] [0.77094796 0.83065017 0.46644617] [0.00179778 0.42533916 0.16133022] [0.99820222 0.92533916 0.33866978] [0.99820222 0.57466084 0.83866978] [0.00179778 0.07466084 0.66133022]] cellpar = Cell([[14.859884169137025, -1.1339255986815126e-17, -0.34236117668706184], [-5.654670755674307e-18, 8.298738465200868, 1.7623145301909423e-17], [-7.347031448016096, 2.2249267954884057e-17, 6.844852772711867]]) forces = [[ 1.35875557e-10 5.03611680e-10 -1.19140517e-09] [-1.35875557e-10 5.03611680e-10 1.19140517e-09] [-1.35875557e-10 -5.03611680e-10 1.19140517e-09] [ 1.35875557e-10 -5.03611680e-10 -1.19140517e-09] [ 1.50366299e-09 7.79822455e-10 3.20183944e-09] [-1.50366299e-09 7.79822455e-10 -3.20183944e-09] [-1.50366299e-09 -7.79822455e-10 -3.20183944e-09] [ 1.50366299e-09 -7.79822455e-10 3.20183944e-09] [ 4.00202403e-09 -4.45824197e-10 5.11422672e-09] [-4.00202403e-09 -4.45824197e-10 -5.11422672e-09] [-4.00202403e-09 4.45824197e-10 -5.11422672e-09] [ 4.00202403e-09 4.45824197e-10 5.11422672e-09] [-9.04676748e-10 1.12024487e-09 -1.15444001e-09] [ 9.04676748e-10 1.12024487e-09 1.15444001e-09] [ 9.04676748e-10 -1.12024487e-09 1.15444001e-09] [-9.04676748e-10 -1.12024487e-09 -1.15444001e-09] [ 2.95547248e-10 -1.79204732e-09 2.25042836e-09] [-2.95547248e-10 -1.79204732e-09 -2.25042836e-09] [-2.95547248e-10 1.79204732e-09 -2.25042836e-09] [ 2.95547248e-10 1.79204732e-09 2.25042836e-09] [-2.39291567e-10 4.78322482e-10 5.56129604e-10] [ 2.39291567e-10 4.78322482e-10 -5.56129604e-10] [ 2.39291567e-10 -4.78322482e-10 -5.56129604e-10] [-2.39291567e-10 -4.78322482e-10 5.56129604e-10] [ 2.11442022e-09 -1.66684255e-09 3.84118063e-09] [-2.11442022e-09 -1.66684255e-09 -3.84118063e-09] [-2.11442022e-09 1.66684255e-09 -3.84118063e-09] [ 2.11442022e-09 1.66684255e-09 3.84118063e-09]] stress = [-4.59102886e-11 -6.02745446e-11 -5.32279728e-11 2.94199273e-29 2.71607911e-11 -2.18150031e-29] energy per atom = -2.597247929434461 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0