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 18:09:35 -4.116750 1.4923 BFGS: 1 18:09:35 -4.174721 1.3028 BFGS: 2 18:09:35 -4.267425 0.8993 BFGS: 3 18:09:35 -4.313873 0.5492 BFGS: 4 18:09:35 -4.328520 0.2949 BFGS: 5 18:09:35 -4.332473 0.2202 BFGS: 6 18:09:35 -4.344277 0.2844 BFGS: 7 18:09:35 -4.357258 0.3547 BFGS: 8 18:09:35 -4.371835 0.4072 BFGS: 9 18:09:35 -4.387260 0.4410 BFGS: 10 18:09:35 -4.402548 0.4547 BFGS: 11 18:09:35 -4.417044 0.4467 BFGS: 12 18:09:35 -4.430814 0.4174 BFGS: 13 18:09:35 -4.444528 0.3711 BFGS: 14 18:09:35 -4.458751 0.3351 BFGS: 15 18:09:35 -4.473204 0.3437 BFGS: 16 18:09:35 -4.487014 0.3406 BFGS: 17 18:09:35 -4.500232 0.3410 BFGS: 18 18:09:35 -4.515397 0.3345 BFGS: 19 18:09:35 -4.533241 0.3186 BFGS: 20 18:09:35 -4.553024 0.2975 BFGS: 21 18:09:35 -4.573363 0.2770 BFGS: 22 18:09:35 -4.592528 0.2643 BFGS: 23 18:09:35 -4.610032 0.2570 BFGS: 24 18:09:35 -4.625533 0.2480 BFGS: 25 18:09:35 -4.638790 0.2326 BFGS: 26 18:09:36 -4.649942 0.2302 BFGS: 27 18:09:36 -4.659519 0.2448 BFGS: 28 18:09:36 -4.668205 0.2544 BFGS: 29 18:09:36 -4.676543 0.2614 BFGS: 30 18:09:36 -4.684833 0.2701 BFGS: 31 18:09:36 -4.693244 0.2842 BFGS: 32 18:09:36 -4.701879 0.3071 BFGS: 33 18:09:36 -4.711672 0.3331 BFGS: 34 18:09:36 -4.722812 0.3583 BFGS: 35 18:09:36 -4.734957 0.3802 BFGS: 36 18:09:36 -4.747527 0.3971 BFGS: 37 18:09:36 -4.759935 0.4095 BFGS: 38 18:09:36 -4.772082 0.4181 BFGS: 39 18:09:36 -4.783869 0.4232 BFGS: 40 18:09:36 -4.795254 0.4256 BFGS: 41 18:09:36 -4.806242 0.4260 BFGS: 42 18:09:36 -4.816850 0.4248 BFGS: 43 18:09:36 -4.827102 0.4224 BFGS: 44 18:09:36 -4.837023 0.4189 BFGS: 45 18:09:36 -4.846637 0.4169 BFGS: 46 18:09:36 -4.855970 0.4219 BFGS: 47 18:09:36 -4.865047 0.4254 BFGS: 48 18:09:36 -4.873887 0.4275 BFGS: 49 18:09:36 -4.882510 0.4282 BFGS: 50 18:09:36 -4.890927 0.4274 BFGS: 51 18:09:36 -4.899148 0.4252 BFGS: 52 18:09:36 -4.907177 0.4215 BFGS: 53 18:09:36 -4.915014 0.4163 BFGS: 54 18:09:36 -4.922651 0.4193 BFGS: 55 18:09:36 -4.930080 0.4201 BFGS: 56 18:09:36 -4.937285 0.4179 BFGS: 57 18:09:36 -4.944245 0.4125 BFGS: 58 18:09:36 -4.950936 0.4037 BFGS: 59 18:09:36 -4.957326 0.3914 BFGS: 60 18:09:36 -4.963380 0.3754 BFGS: 61 18:09:36 -4.969054 0.3553 BFGS: 62 18:09:36 -4.974298 0.3308 BFGS: 63 18:09:36 -4.979055 0.3014 BFGS: 64 18:09:36 -4.983253 0.2665 BFGS: 65 18:09:36 -4.986807 0.2251 BFGS: 66 18:09:36 -4.989606 0.1752 BFGS: 67 18:09:36 -4.991489 0.1130 BFGS: 68 18:09:36 -4.992148 0.0495 BFGS: 69 18:09:36 -4.992267 0.0337 BFGS: 70 18:09:36 -4.992427 0.0085 BFGS: 71 18:09:36 -4.992437 0.0048 BFGS: 72 18:09:36 -4.992439 0.0009 BFGS: 73 18:09:36 -4.992439 0.0001 BFGS: 74 18:09:36 -4.992439 0.0000 BFGS: 75 18:09:36 -4.992439 0.0000 BFGS: 76 18:09:36 -4.992439 0.0000 BFGS: 77 18:09:36 -4.992439 0.0000 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