element(s): ['Cd', 'Te'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1011', '1.0064087', '0.99939355', '0.27558679', '0.76612952'] Parameter values for parameter set 1: ['5.903', '1.178909', '0.98670168', '0.35194676', '0.77292975'] model name: SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Te'] representative atom coordinates = [[0. 0.27558679 0.25 ] [0. 0.76612952 0.25 ]] spacegroup = 63 cell = [[6.1011, 0, 0], [0, 6.1402, 0], [0, 0, 6.0974]] ========================================= Step Time Energy fmax BFGS: 0 16:17:01 -13.813106 1.2394 BFGS: 1 16:17:01 -13.874897 1.1693 BFGS: 2 16:17:01 -14.025798 0.9700 BFGS: 3 16:17:01 -14.145229 0.7721 BFGS: 4 16:17:01 -14.235736 0.5777 BFGS: 5 16:17:01 -14.299086 0.3874 BFGS: 6 16:17:01 -14.336499 0.2012 BFGS: 7 16:17:01 -14.348970 0.0475 BFGS: 8 16:17:01 -14.349176 0.0474 BFGS: 9 16:17:01 -14.352535 0.0645 BFGS: 10 16:17:01 -14.356283 0.1104 BFGS: 11 16:17:01 -14.361356 0.1508 BFGS: 12 16:17:01 -14.364565 0.1327 BFGS: 13 16:17:01 -14.365517 0.0968 BFGS: 14 16:17:01 -14.365886 0.0791 BFGS: 15 16:17:01 -14.366945 0.0772 BFGS: 16 16:17:01 -14.368437 0.0742 BFGS: 17 16:17:01 -14.369910 0.0481 BFGS: 18 16:17:01 -14.370455 0.0260 BFGS: 19 16:17:01 -14.370545 0.0139 BFGS: 20 16:17:01 -14.370562 0.0146 BFGS: 21 16:17:01 -14.370595 0.0140 BFGS: 22 16:17:01 -14.370659 0.0109 BFGS: 23 16:17:01 -14.370747 0.0120 BFGS: 24 16:17:01 -14.370812 0.0084 BFGS: 25 16:17:01 -14.370832 0.0061 BFGS: 26 16:17:01 -14.370835 0.0051 BFGS: 27 16:17:01 -14.370836 0.0045 BFGS: 28 16:17:01 -14.370840 0.0037 BFGS: 29 16:17:01 -14.370845 0.0042 BFGS: 30 16:17:01 -14.370850 0.0029 BFGS: 31 16:17:01 -14.370852 0.0009 BFGS: 32 16:17:01 -14.370852 0.0001 BFGS: 33 16:17:01 -14.370852 0.0000 BFGS: 34 16:17:01 -14.370852 0.0000 BFGS: 35 16:17:01 -14.370852 0.0000 BFGS: 36 16:17:01 -14.370852 0.0000 Minimization converged after 36 steps. Maximum force component: 2.2161597711593764e-10 eV/Angstrom Maximum stress component: 1.910113791663197e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te'] basis = [[0. 0.25 0.25] [0. 0.75 0.75] [0.5 0.75 0.25] [0.5 0.25 0.75] [0. 0.75 0.25] [0. 0.25 0.75] [0.5 0.25 0.25] [0.5 0.75 0.75]] cellpar = Cell([[6.350841423293365, 5.28899493410564e-37, 0.0], [4.937048577344379e-37, 6.350841423060446, 0.0], [0.0, 0.0, 6.3508414231393715]]) forces = [[ 1.41922851e-47 1.82564443e-10 -2.44625513e-33] [-1.41922851e-47 -1.82564443e-10 2.44625513e-33] [ 1.41922851e-47 1.82564443e-10 -2.44625513e-33] [-1.41922851e-47 -1.82564443e-10 2.44625513e-33] [ 1.22312757e-33 -2.21615977e-10 -6.11563783e-34] [-2.44625513e-33 2.21615977e-10 0.00000000e+00] [ 2.44625513e-33 -2.21615977e-10 0.00000000e+00] [-2.44625513e-33 2.21615977e-10 4.58672838e-34]] stress = [ 1.91011379e-11 -4.88931499e-12 3.23989902e-12 0.00000000e+00 0.00000000e+00 1.52801609e-34] energy per atom = -1.796356553550952 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Te'] representative atom coordinates = [[0. 0.35194676 0.25 ] [0. 0.77292975 0.25 ]] spacegroup = 63 cell = [[5.903, 0, 0], [0, 6.9591, 0], [0, 0, 5.8245]] ========================================= Step Time Energy fmax BFGS: 0 16:17:02 -12.462404 3.0449 BFGS: 1 16:17:02 -12.749481 2.6471 BFGS: 2 16:17:02 -13.015995 2.2217 BFGS: 3 16:17:02 -13.223786 1.8298 BFGS: 4 16:17:02 -13.381742 1.4726 BFGS: 5 16:17:02 -13.498872 1.1508 BFGS: 6 16:17:02 -13.584260 0.8651 BFGS: 7 16:17:02 -13.646868 0.6151 BFGS: 8 16:17:02 -13.695149 0.6042 BFGS: 9 16:17:02 -13.736370 0.7387 BFGS: 10 16:17:02 -13.775803 0.8328 BFGS: 11 16:17:02 -13.816460 0.8882 BFGS: 12 16:17:02 -13.859595 0.9062 BFGS: 13 16:17:02 -13.905381 0.8859 BFGS: 14 16:17:02 -13.953336 0.8213 BFGS: 15 16:17:02 -14.002480 0.6942 BFGS: 16 16:17:02 -14.040591 0.5157 BFGS: 17 16:17:02 -14.069824 0.5294 BFGS: 18 16:17:02 -14.092585 0.4966 BFGS: 19 16:17:02 -14.110871 0.3838 BFGS: 20 16:17:02 -14.126158 0.3008 BFGS: 21 16:17:02 -14.152201 0.2213 BFGS: 22 16:17:02 -14.180363 0.1734 BFGS: 23 16:17:02 -14.199517 0.1821 BFGS: 24 16:17:02 -14.207141 0.1514 BFGS: 25 16:17:02 -14.208766 0.1324 BFGS: 26 16:17:02 -14.210016 0.1456 BFGS: 27 16:17:02 -14.213053 0.1829 BFGS: 28 16:17:02 -14.219518 0.2227 BFGS: 29 16:17:02 -14.226037 0.2625 BFGS: 30 16:17:02 -14.232789 0.3027 BFGS: 31 16:17:02 -14.240856 0.3351 BFGS: 32 16:17:02 -14.250449 0.3599 BFGS: 33 16:17:02 -14.261469 0.3774 BFGS: 34 16:17:02 -14.273899 0.3839 BFGS: 35 16:17:02 -14.287935 0.3715 BFGS: 36 16:17:02 -14.303947 0.3254 BFGS: 37 16:17:02 -14.317691 0.2487 BFGS: 38 16:17:02 -14.327520 0.1646 BFGS: 39 16:17:02 -14.332465 0.0682 BFGS: 40 16:17:02 -14.333270 0.0381 BFGS: 41 16:17:02 -14.333459 0.0123 BFGS: 42 16:17:02 -14.333531 0.0124 BFGS: 43 16:17:02 -14.333599 0.0074 BFGS: 44 16:17:02 -14.333615 0.0025 BFGS: 45 16:17:02 -14.333616 0.0010 BFGS: 46 16:17:02 -14.333616 0.0008 BFGS: 47 16:17:02 -14.333616 0.0008 BFGS: 48 16:17:02 -14.333617 0.0006 BFGS: 49 16:17:02 -14.333617 0.0006 BFGS: 50 16:17:02 -14.333617 0.0008 BFGS: 51 16:17:02 -14.333618 0.0009 BFGS: 52 16:17:02 -14.333619 0.0006 BFGS: 53 16:17:02 -14.333619 0.0002 BFGS: 54 16:17:02 -14.333620 0.0000 BFGS: 55 16:17:02 -14.333620 0.0000 BFGS: 56 16:17:02 -14.333620 0.0000 BFGS: 57 16:17:02 -14.333620 0.0000 Minimization converged after 57 steps. Maximum force component: 1.975513515339962e-09 eV/Angstrom Maximum stress component: 2.678900848093806e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te'] basis = [[5.19157080e-35 2.17948327e-01 2.50000000e-01] [4.30191741e-35 7.82051673e-01 7.50000000e-01] [5.00000000e-01 7.17948327e-01 2.50000000e-01] [5.00000000e-01 2.82051673e-01 7.50000000e-01] [0.00000000e+00 7.04975609e-01 2.50000000e-01] [1.57665476e-36 2.95024391e-01 7.50000000e-01] [5.00000000e-01 2.04975609e-01 2.50000000e-01] [5.00000000e-01 7.95024391e-01 7.50000000e-01]] cellpar = Cell([[6.345918141903612, 3.7402120653040246e-36, 0.0], [-9.176753247948666e-36, 6.383925268476883, 0.0], [0.0, 0.0, 6.235431207740342]]) forces = [[ 2.83975756e-45 -1.97551352e-09 -1.92144059e-32] [-2.83975756e-45 1.97551352e-09 1.92144059e-32] [ 2.83975756e-45 -1.97551352e-09 -3.84288118e-32] [-2.83975756e-45 1.97551352e-09 3.84288118e-32] [ 3.91097401e-32 -1.94481381e-09 1.92144059e-32] [-1.95548700e-32 1.94481381e-09 -1.92144059e-32] [ 3.91097401e-32 -1.94481381e-09 3.84288118e-32] [-3.91097401e-32 1.94481381e-09 -3.84288118e-32]] stress = [-1.67823479e-10 1.43667004e-10 -2.67890085e-10 0.00000000e+00 0.00000000e+00 -1.90159583e-35] energy per atom = -1.7917024384859512 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oC8_63_c_c, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1