element(s): ['Cd', 'Hg'] AFLOW prototype label: A2B_tI6_139_e_a 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: ['3.9842', '2.2203705', '0.66583917'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Hg'] representative atom coordinates = [[0. 0. 0.66583917] [0. 0. 0. ]] spacegroup = 139 cell = [[3.9842, 0, 0], [0, 3.9842, 0], [0, 0, 8.8464]] ========================================= Step Time Energy fmax BFGS: 0 12:17:44 -4.116750 1.492309 BFGS: 1 12:17:44 -4.174721 1.302768 BFGS: 2 12:17:45 -4.267425 0.899287 BFGS: 3 12:17:45 -4.313873 0.549234 BFGS: 4 12:17:45 -4.328520 0.294880 BFGS: 5 12:17:45 -4.332473 0.220154 BFGS: 6 12:17:45 -4.344277 0.284409 BFGS: 7 12:17:45 -4.357258 0.354715 BFGS: 8 12:17:45 -4.371835 0.407175 BFGS: 9 12:17:45 -4.387260 0.441042 BFGS: 10 12:17:46 -4.402548 0.454658 BFGS: 11 12:17:46 -4.417044 0.446685 BFGS: 12 12:17:46 -4.430814 0.417444 BFGS: 13 12:17:46 -4.444528 0.371101 BFGS: 14 12:17:46 -4.458751 0.335121 BFGS: 15 12:17:46 -4.473204 0.343723 BFGS: 16 12:17:46 -4.487014 0.340639 BFGS: 17 12:17:46 -4.500232 0.341042 BFGS: 18 12:17:46 -4.515397 0.334527 BFGS: 19 12:17:46 -4.533241 0.318574 BFGS: 20 12:17:47 -4.553024 0.297464 BFGS: 21 12:17:47 -4.573363 0.276992 BFGS: 22 12:17:47 -4.592528 0.264291 BFGS: 23 12:17:47 -4.610032 0.257045 BFGS: 24 12:17:47 -4.625533 0.248017 BFGS: 25 12:17:47 -4.638790 0.232556 BFGS: 26 12:17:47 -4.649942 0.230167 BFGS: 27 12:17:47 -4.659519 0.244828 BFGS: 28 12:17:48 -4.668205 0.254373 BFGS: 29 12:17:48 -4.676543 0.261439 BFGS: 30 12:17:48 -4.684833 0.270145 BFGS: 31 12:17:48 -4.693244 0.284203 BFGS: 32 12:17:48 -4.701879 0.307138 BFGS: 33 12:17:48 -4.711672 0.333097 BFGS: 34 12:17:48 -4.722812 0.358341 BFGS: 35 12:17:48 -4.734957 0.380163 BFGS: 36 12:17:48 -4.747527 0.397053 BFGS: 37 12:17:48 -4.759935 0.409495 BFGS: 38 12:17:49 -4.772082 0.418100 BFGS: 39 12:17:49 -4.783869 0.423202 BFGS: 40 12:17:49 -4.795254 0.425619 BFGS: 41 12:17:49 -4.806242 0.426016 BFGS: 42 12:17:49 -4.816850 0.424830 BFGS: 43 12:17:49 -4.827102 0.422395 BFGS: 44 12:17:49 -4.837023 0.418940 BFGS: 45 12:17:49 -4.846637 0.416921 BFGS: 46 12:17:49 -4.855970 0.421925 BFGS: 47 12:17:50 -4.865047 0.425431 BFGS: 48 12:17:50 -4.873887 0.427499 BFGS: 49 12:17:50 -4.882510 0.428154 BFGS: 50 12:17:50 -4.890927 0.427394 BFGS: 51 12:17:50 -4.899148 0.425196 BFGS: 52 12:17:50 -4.907177 0.421520 BFGS: 53 12:17:50 -4.915014 0.416304 BFGS: 54 12:17:50 -4.922651 0.419346 BFGS: 55 12:17:50 -4.930080 0.420139 BFGS: 56 12:17:51 -4.937285 0.417897 BFGS: 57 12:17:51 -4.944245 0.412478 BFGS: 58 12:17:51 -4.950936 0.403719 BFGS: 59 12:17:51 -4.957326 0.391429 BFGS: 60 12:17:51 -4.963380 0.375380 BFGS: 61 12:17:51 -4.969054 0.355290 BFGS: 62 12:17:51 -4.974298 0.330802 BFGS: 63 12:17:51 -4.979055 0.301438 BFGS: 64 12:17:51 -4.983253 0.266531 BFGS: 65 12:17:52 -4.986807 0.225056 BFGS: 66 12:17:52 -4.989606 0.175219 BFGS: 67 12:17:52 -4.991489 0.112986 BFGS: 68 12:17:52 -4.992148 0.049461 BFGS: 69 12:17:52 -4.992267 0.033715 BFGS: 70 12:17:52 -4.992427 0.008496 BFGS: 71 12:17:52 -4.992437 0.004760 BFGS: 72 12:17:52 -4.992439 0.000938 BFGS: 73 12:17:52 -4.992439 0.000139 BFGS: 74 12:17:53 -4.992439 0.000020 BFGS: 75 12:17:53 -4.992439 0.000003 BFGS: 76 12:17:53 -4.992439 0.000000 BFGS: 77 12:17:53 -4.992439 0.000000 Minimization converged after 77 steps. Maximum force component: 2.268158410655834e-09 eV/Angstrom Maximum stress component: 4.649148754218557e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Hg', 'Hg'] basis = [[2.25472168e-33 0.00000000e+00 6.69333918e-01] [1.61691002e-33 2.48989194e-32 3.30666082e-01] [5.00000000e-01 5.00000000e-01 1.69333918e-01] [5.00000000e-01 5.00000000e-01 8.30666082e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.2177575381211483, -3.122913545296871e-36, -8.11937010689524e-32], [-2.6293932402814624e-36, 3.217757538121148, -1.6215106304763468e-17], [-3.325554920463941e-31, 1.2072074976237567e-16, 13.692448782204847]]) forces = [[-9.91548090e-33 -1.99974199e-26 -2.26815841e-09] [ 2.47887018e-33 1.99974199e-26 2.26815841e-09] [-4.95774042e-33 -1.99974100e-26 -2.26815841e-09] [-5.50879210e-41 1.99974075e-26 2.26815841e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 4.90111019e-12 4.90111019e-12 4.64914875e-11 -7.67593234e-26 -2.03271385e-41 3.33230191e-56] energy per atom = -0.8320731937627098 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0