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 16:27:33 -6.447737 3.8287 BFGS: 1 16:27:33 -6.965935 3.0877 BFGS: 2 16:27:33 -7.370936 2.3213 BFGS: 3 16:27:33 -7.660069 1.5453 BFGS: 4 16:27:33 -7.834226 0.7876 BFGS: 5 16:27:33 -7.897004 0.0582 BFGS: 6 16:27:33 -7.897403 0.0439 BFGS: 7 16:27:33 -7.897470 0.0453 BFGS: 8 16:27:33 -7.899116 0.1079 BFGS: 9 16:27:33 -7.902987 0.3283 BFGS: 10 16:27:33 -7.905275 0.5377 BFGS: 11 16:27:33 -7.909208 0.5536 BFGS: 12 16:27:33 -7.921567 0.6423 BFGS: 13 16:27:33 -7.949126 0.5750 BFGS: 14 16:27:33 -7.988398 0.0452 BFGS: 15 16:27:33 -7.988586 0.0547 BFGS: 16 16:27:33 -7.988873 0.0381 BFGS: 17 16:27:33 -7.988911 0.0360 BFGS: 18 16:27:33 -7.989128 0.0288 BFGS: 19 16:27:33 -7.989303 0.0278 BFGS: 20 16:27:33 -7.989419 0.0220 BFGS: 21 16:27:33 -7.989455 0.0201 BFGS: 22 16:27:33 -7.989481 0.0179 BFGS: 23 16:27:33 -7.989513 0.0101 BFGS: 24 16:27:33 -7.989538 0.0064 BFGS: 25 16:27:33 -7.989550 0.0081 BFGS: 26 16:27:33 -7.989557 0.0109 BFGS: 27 16:27:33 -7.989570 0.0137 BFGS: 28 16:27:33 -7.989611 0.0223 BFGS: 29 16:27:33 -7.989851 0.0614 BFGS: 30 16:27:33 -7.989947 0.1516 BFGS: 31 16:27:33 -7.990318 0.0782 BFGS: 32 16:27:33 -7.990387 0.0902 BFGS: 33 16:27:33 -7.990463 0.1306 BFGS: 34 16:27:33 -7.990490 0.1195 BFGS: 35 16:27:33 -7.990505 0.1123 BFGS: 36 16:27:33 -7.990525 0.1060 BFGS: 37 16:27:33 -7.990579 0.0960 BFGS: 38 16:27:33 -7.990712 0.0832 BFGS: 39 16:27:33 -7.991095 0.0669 BFGS: 40 16:27:33 -7.992712 0.0652 BFGS: 41 16:27:33 -7.999279 0.1351 BFGS: 42 16:27:33 -8.001694 0.2205 BFGS: 43 16:27:33 -8.011950 0.0944 BFGS: 44 16:27:33 -8.017094 0.1412 BFGS: 45 16:27:33 -8.019285 0.0896 BFGS: 46 16:27:33 -8.020257 0.0134 BFGS: 47 16:27:33 -8.020297 0.0052 BFGS: 48 16:27:33 -8.020302 0.0005 BFGS: 49 16:27:33 -8.020302 0.0000 BFGS: 50 16:27:33 -8.020302 0.0000 BFGS: 51 16:27:33 -8.020302 0.0000 BFGS: 52 16:27:33 -8.020302 0.0000 BFGS: 53 16:27:33 -8.020302 0.0000 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