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 16:23:40 188.689714 40.9732 BFGS: 1 16:23:40 137.480068 33.7164 BFGS: 2 16:23:40 102.909799 28.4850 BFGS: 3 16:23:40 74.645805 24.2037 BFGS: 4 16:23:40 53.103146 20.5437 BFGS: 5 16:23:40 37.236746 18.2043 BFGS: 6 16:23:40 24.525225 16.3059 BFGS: 7 16:23:41 13.967971 14.7386 BFGS: 8 16:23:41 4.930683 13.3702 BFGS: 9 16:23:41 -2.984614 12.1433 BFGS: 10 16:23:41 -10.058849 11.0895 BFGS: 11 16:23:41 -16.504716 10.1263 BFGS: 12 16:23:41 -22.482861 9.2217 BFGS: 13 16:23:41 -28.108884 8.3553 BFGS: 14 16:23:41 -33.448078 7.4927 BFGS: 15 16:23:41 -38.489248 6.5880 BFGS: 16 16:23:42 -42.717129 5.9423 BFGS: 17 16:23:42 -46.275807 5.3025 BFGS: 18 16:23:42 -49.262301 4.5810 BFGS: 19 16:23:42 -51.695559 3.8572 BFGS: 20 16:23:42 -53.448751 3.1741 BFGS: 21 16:23:42 -54.680968 2.4550 BFGS: 22 16:23:42 -55.603162 2.0444 BFGS: 23 16:23:42 -56.300256 1.8049 BFGS: 24 16:23:42 -56.911156 1.4815 BFGS: 25 16:23:42 -57.473532 1.1128 BFGS: 26 16:23:42 -57.965110 1.0768 BFGS: 27 16:23:42 -58.417912 1.2000 BFGS: 28 16:23:42 -58.878179 1.3199 BFGS: 29 16:23:42 -59.372140 1.5355 BFGS: 30 16:23:42 -59.902728 1.7892 BFGS: 31 16:23:42 -60.452999 1.9534 BFGS: 32 16:23:42 -60.960413 1.9022 BFGS: 33 16:23:42 -61.413790 1.6765 BFGS: 34 16:23:42 -61.821911 1.3955 BFGS: 35 16:23:42 -62.197870 1.3269 BFGS: 36 16:23:42 -62.566253 1.3171 BFGS: 37 16:23:42 -62.911814 1.2725 BFGS: 38 16:23:42 -63.257412 1.2312 BFGS: 39 16:23:42 -63.609004 1.1249 BFGS: 40 16:23:42 -63.959435 0.9794 BFGS: 41 16:23:42 -64.295865 0.8944 BFGS: 42 16:23:42 -64.603488 0.8563 BFGS: 43 16:23:42 -64.873181 0.9232 BFGS: 44 16:23:42 -65.103054 0.9546 BFGS: 45 16:23:42 -65.301599 0.8954 BFGS: 46 16:23:42 -65.480057 0.6942 BFGS: 47 16:23:43 -65.646518 0.6482 BFGS: 48 16:23:43 -65.767580 0.6017 BFGS: 49 16:23:43 -65.872387 0.4786 BFGS: 50 16:23:43 -65.952212 0.4819 BFGS: 51 16:23:43 -66.022823 0.4249 BFGS: 52 16:23:43 -66.076406 0.4153 BFGS: 53 16:23:43 -66.110088 0.4228 BFGS: 54 16:23:43 -66.137442 0.4023 BFGS: 55 16:23:43 -66.167782 0.3756 BFGS: 56 16:23:43 -66.203692 0.4028 BFGS: 57 16:23:43 -66.262058 0.4998 BFGS: 58 16:23:43 -66.409510 0.6582 BFGS: 59 16:23:43 -66.511890 0.8488 BFGS: 60 16:23:43 -66.843197 0.9526 BFGS: 61 16:23:43 -67.265282 1.0182 BFGS: 62 16:23:43 -67.743710 1.0409 BFGS: 63 16:23:43 -68.242175 1.0525 BFGS: 64 16:23:43 -68.724800 1.0235 BFGS: 65 16:23:43 -69.171272 0.9566 BFGS: 66 16:23:43 -69.556365 0.8491 BFGS: 67 16:23:43 -69.855918 0.8292 BFGS: 68 16:23:43 -70.049457 0.8880 BFGS: 69 16:23:43 -70.145097 0.8526 BFGS: 70 16:23:43 -70.296008 0.7120 BFGS: 71 16:23:43 -70.516182 0.6065 BFGS: 72 16:23:43 -70.717083 0.5249 BFGS: 73 16:23:43 -70.854775 0.6244 BFGS: 74 16:23:43 -70.980553 0.6498 BFGS: 75 16:23:43 -71.125011 0.5995 BFGS: 76 16:23:43 -71.278530 0.5313 BFGS: 77 16:23:43 -71.408102 0.5323 BFGS: 78 16:23:43 -71.475678 0.4597 BFGS: 79 16:23:43 -71.513308 0.4041 BFGS: 80 16:23:43 -71.547015 0.3263 BFGS: 81 16:23:43 -71.584784 0.2532 BFGS: 82 16:23:43 -71.627237 0.3564 BFGS: 83 16:23:44 -71.651624 0.4083 BFGS: 84 16:23:44 -71.662916 0.4071 BFGS: 85 16:23:44 -71.672151 0.3889 BFGS: 86 16:23:44 -71.684915 0.3606 BFGS: 87 16:23:44 -71.700418 0.3370 BFGS: 88 16:23:44 -71.715421 0.3224 BFGS: 89 16:23:44 -71.730207 0.3125 BFGS: 90 16:23:44 -71.744772 0.3006 BFGS: 91 16:23:44 -71.759138 0.2868 BFGS: 92 16:23:44 -71.773257 0.2700 BFGS: 93 16:23:44 -71.787008 0.2514 BFGS: 94 16:23:44 -71.800239 0.2310 BFGS: 95 16:23:44 -71.812799 0.2095 BFGS: 96 16:23:44 -71.824566 0.1872 BFGS: 97 16:23:44 -71.835464 0.1646 BFGS: 98 16:23:44 -71.845465 0.1419 BFGS: 99 16:23:44 -71.854595 0.1307 BFGS: 100 16:23:44 -71.862928 0.1326 BFGS: 101 16:23:44 -71.870576 0.1373 BFGS: 102 16:23:44 -71.877682 0.1426 BFGS: 103 16:23:44 -71.884398 0.1472 BFGS: 104 16:23:45 -71.890870 0.1505 BFGS: 105 16:23:45 -71.897219 0.1521 BFGS: 106 16:23:45 -71.903525 0.1520 BFGS: 107 16:23:45 -71.909833 0.1503 BFGS: 108 16:23:45 -71.916154 0.1473 BFGS: 109 16:23:45 -71.922478 0.1433 BFGS: 110 16:23:45 -71.928784 0.1392 BFGS: 111 16:23:45 -71.935051 0.1404 BFGS: 112 16:23:45 -71.941263 0.1402 BFGS: 113 16:23:45 -71.947407 0.1386 BFGS: 114 16:23:45 -71.953478 0.1359 BFGS: 115 16:23:45 -71.959477 0.1321 BFGS: 116 16:23:45 -71.965415 0.1273 BFGS: 117 16:23:45 -71.971316 0.1215 BFGS: 118 16:23:45 -71.977222 0.1147 BFGS: 119 16:23:45 -71.983224 0.1070 BFGS: 120 16:23:45 -71.989528 0.1004 BFGS: 121 16:23:45 -71.995296 0.1063 BFGS: 122 16:23:45 -72.000005 0.1106 BFGS: 123 16:23:45 -72.008285 0.1184 BFGS: 124 16:23:45 -72.015520 0.1180 BFGS: 125 16:23:45 -72.023269 0.1036 BFGS: 126 16:23:45 -72.027945 0.0887 BFGS: 127 16:23:45 -72.030382 0.0758 BFGS: 128 16:23:45 -72.032963 0.0879 BFGS: 129 16:23:45 -72.035403 0.1039 BFGS: 130 16:23:46 -72.038302 0.0946 BFGS: 131 16:23:46 -72.040930 0.0862 BFGS: 132 16:23:46 -72.043450 0.0826 BFGS: 133 16:23:46 -72.046956 0.0966 BFGS: 134 16:23:46 -72.054365 0.1047 BFGS: 135 16:23:46 -72.061109 0.1392 BFGS: 136 16:23:46 -72.070463 0.1691 BFGS: 137 16:23:46 -72.084326 0.1992 BFGS: 138 16:23:46 -72.103455 0.2250 BFGS: 139 16:23:46 -72.127224 0.2462 BFGS: 140 16:23:46 -72.152726 0.2604 BFGS: 141 16:23:46 -72.176311 0.2676 BFGS: 142 16:23:46 -72.197020 0.2804 BFGS: 143 16:23:46 -72.214975 0.2973 BFGS: 144 16:23:46 -72.231760 0.3024 BFGS: 145 16:23:47 -72.250227 0.2959 BFGS: 146 16:23:47 -72.272050 0.2779 BFGS: 147 16:23:47 -72.298349 0.2471 BFGS: 148 16:23:47 -72.330046 0.2152 BFGS: 149 16:23:47 -72.369427 0.2312 BFGS: 150 16:23:47 -72.402911 0.2291 BFGS: 151 16:23:47 -72.423189 0.2254 BFGS: 152 16:23:47 -72.443204 0.2715 BFGS: 153 16:23:47 -72.453346 0.2702 BFGS: 154 16:23:47 -72.466385 0.2822 BFGS: 155 16:23:47 -72.479600 0.2858 BFGS: 156 16:23:47 -72.494280 0.2865 BFGS: 157 16:23:47 -72.510051 0.2823 BFGS: 158 16:23:47 -72.526939 0.2736 BFGS: 159 16:23:47 -72.544764 0.2598 BFGS: 160 16:23:47 -72.563357 0.2407 BFGS: 161 16:23:47 -72.582435 0.2157 BFGS: 162 16:23:47 -72.601615 0.1845 BFGS: 163 16:23:47 -72.620319 0.1464 BFGS: 164 16:23:47 -72.637688 0.1158 BFGS: 165 16:23:47 -72.652292 0.0990 BFGS: 166 16:23:47 -72.660785 0.0896 BFGS: 167 16:23:47 -72.662510 0.0863 BFGS: 168 16:23:48 -72.668557 0.0762 BFGS: 169 16:23:48 -72.673341 0.0887 BFGS: 170 16:23:48 -72.678602 0.1033 BFGS: 171 16:23:48 -72.684741 0.1054 BFGS: 172 16:23:48 -72.691810 0.1033 BFGS: 173 16:23:48 -72.699212 0.1180 BFGS: 174 16:23:48 -72.702872 0.1089 BFGS: 175 16:23:48 -72.705824 0.0721 BFGS: 176 16:23:48 -72.707144 0.0726 BFGS: 177 16:23:48 -72.708374 0.0786 BFGS: 178 16:23:48 -72.709162 0.0735 BFGS: 179 16:23:48 -72.709789 0.0690 BFGS: 180 16:23:48 -72.710615 0.0610 BFGS: 181 16:23:48 -72.711878 0.0505 BFGS: 182 16:23:48 -72.713459 0.0580 BFGS: 183 16:23:48 -72.714897 0.0522 BFGS: 184 16:23:48 -72.715894 0.0497 BFGS: 185 16:23:48 -72.716602 0.0502 BFGS: 186 16:23:48 -72.717174 0.0469 BFGS: 187 16:23:48 -72.717593 0.0418 BFGS: 188 16:23:48 -72.717910 0.0372 BFGS: 189 16:23:48 -72.718255 0.0331 BFGS: 190 16:23:48 -72.718740 0.0313 BFGS: 191 16:23:48 -72.719333 0.0289 BFGS: 192 16:23:48 -72.719851 0.0375 BFGS: 193 16:23:48 -72.720181 0.0348 BFGS: 194 16:23:48 -72.720392 0.0344 BFGS: 195 16:23:48 -72.720559 0.0326 BFGS: 196 16:23:48 -72.720698 0.0305 BFGS: 197 16:23:48 -72.720816 0.0290 BFGS: 198 16:23:48 -72.720959 0.0277 BFGS: 199 16:23:48 -72.721208 0.0327 BFGS: 200 16:23:49 -72.721637 0.0351 BFGS: 201 16:23:49 -72.722178 0.0288 BFGS: 202 16:23:49 -72.722547 0.0150 BFGS: 203 16:23:49 -72.722655 0.0076 BFGS: 204 16:23:49 -72.722672 0.0060 BFGS: 205 16:23:49 -72.722681 0.0061 BFGS: 206 16:23:49 -72.722696 0.0063 BFGS: 207 16:23:49 -72.722719 0.0067 BFGS: 208 16:23:49 -72.722753 0.0081 BFGS: 209 16:23:49 -72.722792 0.0091 BFGS: 210 16:23:49 -72.722831 0.0092 BFGS: 211 16:23:49 -72.722867 0.0094 BFGS: 212 16:23:49 -72.722901 0.0094 BFGS: 213 16:23:49 -72.722926 0.0067 BFGS: 214 16:23:49 -72.722939 0.0028 BFGS: 215 16:23:49 -72.722942 0.0008 BFGS: 216 16:23:49 -72.722942 0.0002 BFGS: 217 16:23:49 -72.722942 0.0001 BFGS: 218 16:23:49 -72.722942 0.0000 BFGS: 219 16:23:49 -72.722942 0.0000 BFGS: 220 16:23:49 -72.722942 0.0000 BFGS: 221 16:23:49 -72.722942 0.0000 BFGS: 222 16:23:49 -72.722942 0.0000 BFGS: 223 16:23:49 -72.722942 0.0000 BFGS: 224 16:23:49 -72.722942 0.0000 BFGS: 225 16:23:49 -72.722942 0.0000 Minimization converged after 225 steps. Maximum force component: 5.1142380469437745e-09 eV/Angstrom Maximum stress component: 6.027189913941232e-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([[14.859884169137207, 1.3189616773892935e-17, -0.34236117667950633], [6.248022113310278e-18, 8.298738465200866, 8.433155781144636e-19], [-7.347031448019578, -5.023499288598146e-18, 6.844852772708136]]) forces = [[ 1.35879521e-10 5.03625704e-10 -1.19139209e-09] [-1.35879521e-10 5.03625704e-10 1.19139209e-09] [-1.35879521e-10 -5.03625704e-10 1.19139209e-09] [ 1.35879521e-10 -5.03625704e-10 -1.19139209e-09] [ 1.50364453e-09 7.79837400e-10 3.20184108e-09] [-1.50364453e-09 7.79837400e-10 -3.20184108e-09] [-1.50364453e-09 -7.79837400e-10 -3.20184108e-09] [ 1.50364453e-09 -7.79837400e-10 3.20184108e-09] [ 4.00207382e-09 -4.45848775e-10 5.11423805e-09] [-4.00207382e-09 -4.45848775e-10 -5.11423805e-09] [-4.00207382e-09 4.45848775e-10 -5.11423805e-09] [ 4.00207382e-09 4.45848775e-10 5.11423805e-09] [-9.04684348e-10 1.12025664e-09 -1.15439618e-09] [ 9.04684348e-10 1.12025664e-09 1.15439618e-09] [ 9.04684348e-10 -1.12025664e-09 1.15439618e-09] [-9.04684348e-10 -1.12025664e-09 -1.15439618e-09] [ 2.95623533e-10 -1.79208353e-09 2.25044635e-09] [-2.95623533e-10 -1.79208353e-09 -2.25044635e-09] [-2.95623533e-10 1.79208353e-09 -2.25044635e-09] [ 2.95623533e-10 1.79208353e-09 2.25044635e-09] [-2.39229339e-10 4.78373993e-10 5.56163324e-10] [ 2.39229339e-10 4.78373993e-10 -5.56163324e-10] [ 2.39229339e-10 -4.78373993e-10 -5.56163324e-10] [-2.39229339e-10 -4.78373993e-10 5.56163324e-10] [ 2.11446845e-09 -1.66681179e-09 3.84119778e-09] [-2.11446845e-09 -1.66681179e-09 -3.84119778e-09] [-2.11446845e-09 1.66681179e-09 -3.84119778e-09] [ 2.11446845e-09 1.66681179e-09 3.84119778e-09]] stress = [-4.59076777e-11 -6.02718991e-11 -5.32255271e-11 -1.34155566e-26 2.71609152e-11 2.41026869e-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