element(s): ['H', 'Pd'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0996'] model name: EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.0996, 0, 0], [0, 4.0996, 0], [0, 0, 4.0996]] ========================================= Step Time Energy fmax BFGS: 0 14:31:11 -24.186049 1.2666 BFGS: 1 14:31:11 -24.252232 1.1722 BFGS: 2 14:31:11 -24.408948 0.9143 BFGS: 3 14:31:11 -24.526682 0.6551 BFGS: 4 14:31:11 -24.603810 0.3766 BFGS: 5 14:31:11 -24.641028 0.1247 BFGS: 6 14:31:11 -24.646049 0.0119 BFGS: 7 14:31:11 -24.646097 0.0005 BFGS: 8 14:31:11 -24.646097 0.0000 BFGS: 9 14:31:11 -24.646097 0.0000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.6894191410440675e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.23860845e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 4.04826056e-50] [3.23860845e-49 5.00000000e-01 0.00000000e+00] [2.12205892e-67 4.55793619e-35 5.00000000e-01]] cellpar = Cell([[4.225442975583019, -6.226694295537829e-33, -9.594791665281539e-34], [-1.9672585580019523e-32, 4.225442975583019, 1.800036568105913e-18], [2.700857351957918e-33, 1.8000365681059125e-18, 4.225442975583019]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.68941914e-11 -4.68941914e-11 -4.68941914e-11 1.45773144e-27 2.87650231e-35 -8.00298508e-52] energy per atom = -3.0792164563574675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0