element(s): ['Ag'] AFLOW prototype label: A_hP4_194_ac Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9312', '3.2802265'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ag__MO_137719994600_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Ag'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.9312, 0, 0], [-1.4656, 2.5384936635729, 0], [0, 0, 9.615]] ========================================= Step Time Energy fmax BFGS: 0 15:18:26 -11.251606 0.4092 BFGS: 1 15:18:26 -11.257312 0.4133 BFGS: 2 15:18:26 -11.283522 0.0414 BFGS: 3 15:18:26 -11.283595 0.0182 BFGS: 4 15:18:26 -11.283605 0.0169 BFGS: 5 15:18:26 -11.283665 0.0001 BFGS: 6 15:18:26 -11.283665 0.0000 BFGS: 7 15:18:26 -11.283665 0.0000 Minimization converged after 7 steps. Maximum force component: 9.721047097931447e-33 eV/Angstrom Maximum stress component: 5.598014319258459e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.66424678e-53 3.32849356e-53 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.897559733699248, -4.41140821922187e-18, 2.5187729014024955e-39], [-1.448779866849624, 2.5093603383664216, 4.99975541598379e-39], [3.974710711334289e-37, 1.4994963454504947e-36, 9.46398043279848]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.97626510e-33 -4.53123370e-51 4.86052355e-33] [ 4.08267434e-70 1.54022662e-69 9.72104710e-33]] stress = [-4.05837275e-12 -4.05837275e-12 -5.59801432e-11 3.46012937e-34 2.77218232e-46 1.35878580e-27] energy per atom = -2.8209161940485945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0