element(s): ['Cd', 'Te'] AFLOW prototype label: AB_oP2_25_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: ['3.0643', '2.0790393', '1.0066899', '0.10100146', '0.14899854'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Te'] representative atom coordinates = [[0. 0. 0.10100146] [0. 0.5 0.14899854]] spacegroup = 25 cell = [[3.0643, 0, 0], [0, 6.3708, 0], [0, 0, 3.0848]] ========================================= Step Time Energy fmax BFGS: 0 12:01:38 -2.564138 3.165633 BFGS: 1 12:01:38 -2.781535 1.972841 BFGS: 2 12:01:38 -2.922599 0.872611 BFGS: 3 12:01:38 -2.972455 0.331864 BFGS: 4 12:01:38 -2.975478 0.174046 BFGS: 5 12:01:38 -2.975962 0.082779 BFGS: 6 12:01:38 -2.976169 0.023297 BFGS: 7 12:01:38 -2.976202 0.011827 BFGS: 8 12:01:38 -2.976209 0.011741 BFGS: 9 12:01:38 -2.976220 0.011653 BFGS: 10 12:01:38 -2.976251 0.020439 BFGS: 11 12:01:38 -2.976335 0.043134 BFGS: 12 12:01:38 -2.976586 0.091971 BFGS: 13 12:01:38 -2.977134 0.187131 BFGS: 14 12:01:38 -2.977900 0.251031 BFGS: 15 12:01:38 -2.979406 0.280690 BFGS: 16 12:01:38 -2.982598 0.382450 BFGS: 17 12:01:38 -2.995941 0.486522 BFGS: 18 12:01:38 -3.025287 0.404740 BFGS: 19 12:01:38 -3.053584 0.470828 BFGS: 20 12:01:38 -3.071698 0.711415 BFGS: 21 12:01:38 -3.087695 0.574999 BFGS: 22 12:01:38 -3.099466 0.434573 BFGS: 23 12:01:38 -3.115677 0.391231 BFGS: 24 12:01:38 -3.134206 0.461044 BFGS: 25 12:01:38 -3.158465 0.667106 BFGS: 26 12:01:38 -3.185176 0.864500 BFGS: 27 12:01:38 -3.207815 1.026197 BFGS: 28 12:01:38 -3.223207 1.050046 BFGS: 29 12:01:39 -3.245188 0.867526 BFGS: 30 12:01:39 -3.282529 0.457163 BFGS: 31 12:01:39 -3.309108 0.287134 BFGS: 32 12:01:39 -3.311425 0.324363 BFGS: 33 12:01:39 -3.312986 0.336245 BFGS: 34 12:01:39 -3.314523 0.364215 BFGS: 35 12:01:39 -3.315479 0.385324 BFGS: 36 12:01:39 -3.316165 0.402248 BFGS: 37 12:01:39 -3.316610 0.428064 BFGS: 38 12:01:39 -3.316899 0.452226 BFGS: 39 12:01:39 -3.317031 0.461735 BFGS: 40 12:01:39 -3.317087 0.469383 BFGS: 41 12:01:39 -3.317105 0.470681 BFGS: 42 12:01:39 -3.317147 0.473974 BFGS: 43 12:01:39 -3.317190 0.475201 BFGS: 44 12:01:39 -3.317379 0.476905 BFGS: 45 12:01:39 -3.317795 0.475665 BFGS: 46 12:01:39 -3.318951 0.465494 BFGS: 47 12:01:39 -3.321810 0.435670 BFGS: 48 12:01:39 -3.327847 0.373996 BFGS: 49 12:01:39 -3.333957 0.251948 BFGS: 50 12:01:39 -3.338714 0.060249 BFGS: 51 12:01:39 -3.340089 0.017260 BFGS: 52 12:01:39 -3.340224 0.003430 BFGS: 53 12:01:39 -3.340226 0.000879 BFGS: 54 12:01:39 -3.340226 0.000137 BFGS: 55 12:01:39 -3.340226 0.000003 BFGS: 56 12:01:39 -3.340226 0.000000 BFGS: 57 12:01:39 -3.340226 0.000000 Minimization converged after 57 steps. Maximum force component: 9.81216682557906e-10 eV/Angstrom Maximum stress component: 2.0947741443157053e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Te'] basis = [[0. 0. 0.875] [0. 0.5 0.375]] cellpar = Cell([3.3048359392364013, 4.397568564495683, 4.397568563637989]) forces = [[ 0.00000000e+00 0.00000000e+00 9.81216683e-10] [ 0.00000000e+00 0.00000000e+00 -9.81216623e-10]] stress = [-1.05059654e-10 -1.82561805e-10 -2.09477414e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.6701128326663752 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oP2_25_a_b, while relaxed is AB_tP2_123_a_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.