element(s): ['Cr'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6528'] model name: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.6528, 0, 0], [0, 3.6528, 0], [0, 0, 3.6528]] ========================================= Step Time Energy fmax BFGS: 0 16:17:24 -15.504237 0.355657 BFGS: 1 16:17:24 -15.509259 0.303126 BFGS: 2 16:17:24 -15.522046 0.017359 BFGS: 3 16:17:24 -15.522086 0.000779 BFGS: 4 16:17:24 -15.522086 0.000002 BFGS: 5 16:17:24 -15.522086 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.6987960200600578e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.72171101e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.32260874e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.622774475925422, -2.1016204360319335e-33, 5.566069869106118e-34], [2.2683992427663395e-33, 3.622774475925422, 1.522808038041422e-19], [3.788666548468246e-34, 1.5228080380414266e-19, 3.622774475925422]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.69879602e-11 -1.69879602e-11 -1.69879602e-11 -2.44009424e-27 -7.82630223e-35 -2.51736666e-50] energy per atom = -3.8805214740765153 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0