element(s): ['Cd', 'Hg'] AFLOW prototype label: AB2_tI6_139_a_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0719', '2.191876', '0.66702971'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Hg'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.66702971]] spacegroup = 139 cell = [[4.0719, 0, 0], [0, 4.0719, 0], [0, 0, 8.9251]] ========================================= Step Time Energy fmax BFGS: 0 13:48:09 -3.008210 1.5858 BFGS: 1 13:48:09 -3.070176 1.3463 BFGS: 2 13:48:09 -3.152091 0.8947 BFGS: 3 13:48:09 -3.186416 0.5293 BFGS: 4 13:48:09 -3.197266 0.3387 BFGS: 5 13:48:09 -3.208661 0.2876 BFGS: 6 13:48:09 -3.224322 0.3218 BFGS: 7 13:48:09 -3.241243 0.4270 BFGS: 8 13:48:09 -3.258833 0.5136 BFGS: 9 13:48:09 -3.276416 0.5662 BFGS: 10 13:48:09 -3.295001 0.5735 BFGS: 11 13:48:09 -3.316462 0.5403 BFGS: 12 13:48:09 -3.340973 0.4868 BFGS: 13 13:48:09 -3.367309 0.5097 BFGS: 14 13:48:09 -3.393543 0.4916 BFGS: 15 13:48:09 -3.417553 0.4439 BFGS: 16 13:48:09 -3.437816 0.3847 BFGS: 17 13:48:09 -3.454218 0.3330 BFGS: 18 13:48:09 -3.467964 0.2996 BFGS: 19 13:48:09 -3.480728 0.2839 BFGS: 20 13:48:09 -3.494351 0.2724 BFGS: 21 13:48:09 -3.509902 0.2562 BFGS: 22 13:48:09 -3.527401 0.2368 BFGS: 23 13:48:09 -3.546311 0.2182 BFGS: 24 13:48:09 -3.565804 0.2353 BFGS: 25 13:48:09 -3.584998 0.2629 BFGS: 26 13:48:09 -3.600209 0.2313 BFGS: 27 13:48:09 -3.617185 0.2338 BFGS: 28 13:48:09 -3.633759 0.2428 BFGS: 29 13:48:09 -3.649437 0.2518 BFGS: 30 13:48:09 -3.664087 0.2588 BFGS: 31 13:48:09 -3.677675 0.2626 BFGS: 32 13:48:09 -3.690228 0.2619 BFGS: 33 13:48:09 -3.701828 0.2568 BFGS: 34 13:48:09 -3.712607 0.2485 BFGS: 35 13:48:09 -3.722737 0.2397 BFGS: 36 13:48:09 -3.732431 0.2337 BFGS: 37 13:48:09 -3.741938 0.2326 BFGS: 38 13:48:09 -3.751505 0.2369 BFGS: 39 13:48:09 -3.761472 0.2425 BFGS: 40 13:48:09 -3.772207 0.2423 BFGS: 41 13:48:09 -3.783531 0.2354 BFGS: 42 13:48:09 -3.794987 0.2245 BFGS: 43 13:48:09 -3.806051 0.2157 BFGS: 44 13:48:09 -3.816695 0.2077 BFGS: 45 13:48:09 -3.826944 0.1994 BFGS: 46 13:48:09 -3.836793 0.1912 BFGS: 47 13:48:09 -3.846246 0.1830 BFGS: 48 13:48:09 -3.855302 0.1747 BFGS: 49 13:48:09 -3.863957 0.1662 BFGS: 50 13:48:09 -3.872200 0.1576 BFGS: 51 13:48:09 -3.880022 0.1488 BFGS: 52 13:48:09 -3.887408 0.1396 BFGS: 53 13:48:09 -3.894344 0.1302 BFGS: 54 13:48:09 -3.900811 0.1204 BFGS: 55 13:48:09 -3.906789 0.1103 BFGS: 56 13:48:09 -3.912255 0.0997 BFGS: 57 13:48:09 -3.917185 0.0887 BFGS: 58 13:48:09 -3.921551 0.0772 BFGS: 59 13:48:09 -3.925324 0.0652 BFGS: 60 13:48:09 -3.928472 0.0526 BFGS: 61 13:48:09 -3.930962 0.0396 BFGS: 62 13:48:09 -3.932759 0.0270 BFGS: 63 13:48:09 -3.933826 0.0134 BFGS: 64 13:48:09 -3.934129 0.0008 BFGS: 65 13:48:09 -3.934130 0.0003 BFGS: 66 13:48:09 -3.934130 0.0001 BFGS: 67 13:48:09 -3.934130 0.0000 BFGS: 68 13:48:09 -3.934130 0.0000 BFGS: 69 13:48:09 -3.934130 0.0000 Minimization converged after 69 steps. Maximum force component: 5.168312383965759e-10 eV/Angstrom Maximum stress component: 2.4231338300710484e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Hg', 'Hg', 'Hg', 'Hg'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.87193161e-34 0.00000000e+00 6.64122477e-01] [2.66348103e-33 0.00000000e+00 3.35877523e-01] [5.00000000e-01 5.00000000e-01 1.64122477e-01] [5.00000000e-01 5.00000000e-01 8.35877523e-01]] cellpar = Cell([[3.252967231603748, -4.937201788748891e-35, -4.737016009534343e-31], [-6.654149092434047e-35, 3.2529672316037526, 2.1254130733640574e-16], [-2.060359115703742e-31, 8.551464849164871e-16, 13.594186314796351]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.00239792e-32 3.25114185e-26 5.16831238e-10] [ 1.00239792e-32 -3.25114185e-26 -5.16831238e-10] [ 2.00479584e-32 3.25114235e-26 5.16831238e-10] [ 2.00479584e-32 -3.25114135e-26 -5.16831238e-10]] stress = [-2.42313383e-11 -2.42313383e-11 -9.57428248e-12 -1.60960142e-26 1.39366234e-34 2.24928032e-49] energy per atom = -0.6556883761463103 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0