element(s): ['Te', 'Zn'] AFLOW prototype label: AB_hP6_144_a_a Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3396', '2.4503871', '0.66127434', '0.66628107', '0.44329857', '0.33885066', '0.0057236847', '0.026701426'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te', 'Zn'] representative atom coordinates = [[0.99499327 0.66127434 0.44329857] [0.33312698 0.33885066 0.02670143]] spacegroup = 144 cell = [[4.3396, 0, 0], [-2.1698, 3.758203842263, 0], [0, 0, 10.6337]] ========================================= Step Time Energy fmax BFGS: 0 11:27:39 -14.173479 0.176645 BFGS: 1 11:27:39 -14.174722 0.162281 BFGS: 2 11:27:39 -14.182137 0.086400 BFGS: 3 11:27:39 -14.182621 0.069911 BFGS: 4 11:27:39 -14.183207 0.018323 BFGS: 5 11:27:39 -14.183232 0.016216 BFGS: 6 11:27:39 -14.183393 0.031589 BFGS: 7 11:27:39 -14.183525 0.038055 BFGS: 8 11:27:39 -14.183743 0.039048 BFGS: 9 11:27:39 -14.183911 0.028414 BFGS: 10 11:27:39 -14.183998 0.012086 BFGS: 11 11:27:39 -14.184015 0.003049 BFGS: 12 11:27:39 -14.184017 0.000970 BFGS: 13 11:27:39 -14.184017 0.000596 BFGS: 14 11:27:39 -14.184017 0.000514 BFGS: 15 11:27:39 -14.184017 0.000405 BFGS: 16 11:27:39 -14.184017 0.000418 BFGS: 17 11:27:39 -14.184017 0.000511 BFGS: 18 11:27:39 -14.184017 0.000373 BFGS: 19 11:27:39 -14.184017 0.000127 BFGS: 20 11:27:39 -14.184017 0.000020 BFGS: 21 11:27:39 -14.184017 0.000015 BFGS: 22 11:27:39 -14.184017 0.000015 BFGS: 23 11:27:39 -14.184017 0.000014 BFGS: 24 11:27:39 -14.184017 0.000017 BFGS: 25 11:27:40 -14.184017 0.000020 BFGS: 26 11:27:40 -14.184017 0.000016 BFGS: 27 11:27:40 -14.184017 0.000009 BFGS: 28 11:27:40 -14.184017 0.000004 BFGS: 29 11:27:40 -14.184017 0.000001 BFGS: 30 11:27:40 -14.184017 0.000000 BFGS: 31 11:27:40 -14.184017 0.000000 BFGS: 32 11:27:40 -14.184017 0.000000 BFGS: 33 11:27:40 -14.184017 0.000000 Minimization converged after 33 steps. Maximum force component: 1.649948624709692e-09 eV/Angstrom Maximum stress component: 2.8987434371821908e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn'] basis = [[1.00000000e+00 6.66666667e-01 4.43333331e-01] [3.33333333e-01 3.33333333e-01 7.76666665e-01] [6.66666667e-01 4.69122424e-11 1.09999998e-01] [3.33333333e-01 3.33333333e-01 2.66666647e-02] [6.66666667e-01 4.53934668e-11 3.59999998e-01] [1.00000000e+00 6.66666667e-01 6.93333331e-01]] cellpar = Cell([[4.314059022308274, -1.6328828536502853e-15, -1.2027749827112926e-40], [-2.157029511154136, 3.7360847067444247, -1.4260538361513596e-37], [-2.9462071996357764e-40, -2.5731484000473923e-37, 10.567243324849589]]) forces = [[-1.03728822e-09 -9.76060628e-11 -2.24784956e-11] [ 6.03173442e-10 -8.49514922e-10 -2.24784956e-11] [ 4.34114783e-10 9.47120985e-10 -2.24784956e-11] [-1.07378189e-09 -1.28524830e-09 2.24785057e-11] [ 1.64994862e-09 -2.87298242e-10 2.24785057e-11] [-5.76166736e-10 1.57254655e-09 2.24785057e-11]] stress = [-7.11887779e-13 -7.11887779e-13 -2.89874344e-12 3.33020341e-33 2.05203403e-48 -4.61724250e-29] energy per atom = -2.364002873261843 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP6_144_a_a, while relaxed is AB_cF8_216_a_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.