element(s): ['Cd', 'S'] AFLOW prototype label: AB_oP4_59_a_b Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8752', '1.4140173', '1.0005419', '0.75941261', '0.74332964'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'S'] representative atom coordinates = [[0. 0. 0.75941261] [0. 0.5 0.74332964]] spacegroup = 59 cell = [[3.8752, 0, 0], [0, 5.4796, 0], [0, 0, 3.8773]] ========================================= Step Time Energy fmax BFGS: 0 12:08:14 -6.447737 3.828671 BFGS: 1 12:08:14 -6.965935 3.087705 BFGS: 2 12:08:14 -7.370936 2.321325 BFGS: 3 12:08:14 -7.660069 1.545265 BFGS: 4 12:08:14 -7.834226 0.787604 BFGS: 5 12:08:14 -7.897004 0.058245 BFGS: 6 12:08:14 -7.897403 0.043882 BFGS: 7 12:08:14 -7.897470 0.045274 BFGS: 8 12:08:14 -7.899116 0.107874 BFGS: 9 12:08:14 -7.902987 0.328253 BFGS: 10 12:08:14 -7.905275 0.537656 BFGS: 11 12:08:14 -7.909208 0.553637 BFGS: 12 12:08:14 -7.921567 0.642326 BFGS: 13 12:08:14 -7.949126 0.574995 BFGS: 14 12:08:14 -7.988398 0.045159 BFGS: 15 12:08:14 -7.988586 0.054708 BFGS: 16 12:08:14 -7.988873 0.038129 BFGS: 17 12:08:14 -7.988911 0.035960 BFGS: 18 12:08:14 -7.989128 0.028798 BFGS: 19 12:08:14 -7.989303 0.027827 BFGS: 20 12:08:14 -7.989419 0.021960 BFGS: 21 12:08:14 -7.989455 0.020140 BFGS: 22 12:08:14 -7.989481 0.017923 BFGS: 23 12:08:14 -7.989513 0.010080 BFGS: 24 12:08:14 -7.989538 0.006444 BFGS: 25 12:08:14 -7.989550 0.008104 BFGS: 26 12:08:14 -7.989557 0.010879 BFGS: 27 12:08:14 -7.989570 0.013726 BFGS: 28 12:08:14 -7.989611 0.022258 BFGS: 29 12:08:14 -7.989851 0.061404 BFGS: 30 12:08:14 -7.989947 0.151640 BFGS: 31 12:08:14 -7.990318 0.078211 BFGS: 32 12:08:14 -7.990387 0.090224 BFGS: 33 12:08:14 -7.990463 0.130554 BFGS: 34 12:08:14 -7.990490 0.119488 BFGS: 35 12:08:15 -7.990505 0.112333 BFGS: 36 12:08:15 -7.990525 0.105976 BFGS: 37 12:08:15 -7.990579 0.096036 BFGS: 38 12:08:15 -7.990712 0.083219 BFGS: 39 12:08:15 -7.991095 0.066871 BFGS: 40 12:08:15 -7.992712 0.065232 BFGS: 41 12:08:15 -7.999279 0.135123 BFGS: 42 12:08:15 -8.001694 0.220479 BFGS: 43 12:08:15 -8.011950 0.094447 BFGS: 44 12:08:15 -8.017094 0.141242 BFGS: 45 12:08:15 -8.019285 0.089594 BFGS: 46 12:08:15 -8.020257 0.013444 BFGS: 47 12:08:15 -8.020297 0.005236 BFGS: 48 12:08:15 -8.020302 0.000517 BFGS: 49 12:08:15 -8.020302 0.000031 BFGS: 50 12:08:15 -8.020302 0.000005 BFGS: 51 12:08:15 -8.020302 0.000001 BFGS: 52 12:08:15 -8.020302 0.000000 BFGS: 53 12:08:15 -8.020302 0.000000 Minimization converged after 53 steps. Maximum force component: 3.474396278205654e-10 eV/Angstrom Maximum stress component: 1.068249158975604e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'S', 'S'] basis = [[0. 0. 0.72486156] [0.5 0.5 0.27513844] [0. 0.5 0.87065783] [0.5 0. 0.12934217]] cellpar = Cell([4.203933401253435, 5.677673694542699, 4.06361890601439]) forces = [[ 0.00000000e+00 0.00000000e+00 -3.47439628e-10] [ 0.00000000e+00 0.00000000e+00 3.47439628e-10] [ 0.00000000e+00 0.00000000e+00 -2.76953301e-10] [ 0.00000000e+00 0.00000000e+00 2.76953301e-10]] stress = [-6.93360949e-12 -3.23276273e-12 -1.06824916e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.005075568678529 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0