element(s): ['W'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1104'] model name: EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['W', 'W'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.1104, 0, 0], [0, 5.1104, 0], [0, 0, 5.1104]] ========================================= Step Time Energy fmax BFGS: 0 10:47:00 -69.467191 0.411825 BFGS: 1 10:47:00 -69.473937 0.352636 BFGS: 2 10:47:00 -69.492523 0.001081 BFGS: 3 10:47:00 -69.492523 0.000001 BFGS: 4 10:47:00 -69.492523 0.000000 Minimization converged after 4 steps. Maximum force component: 4.220913490462642e-32 eV/Angstrom Maximum stress component: 7.731896989689399e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W', 'W', 'W', 'W', 'W', 'W', 'W'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 3.66153575e-38 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.136617778908543, 4.799239131400359e-33, -2.4450706071906185e-35], [8.798607131739961e-33, 5.136617778908543, 2.6653384853374244e-21], [-2.7633568052102005e-33, 2.665338485339024e-21, 5.136617778908543]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.22091349e-32 1.09509444e-53 2.11045675e-32] [ 4.22091349e-32 -2.11045675e-32 -4.22091349e-32] [ 2.11045675e-32 -4.22091349e-32 -1.05522837e-32] [-4.22091349e-32 4.22091349e-32 -1.05522837e-32] [ 5.88577369e-65 2.11045675e-32 -4.22091349e-32] [-2.11045675e-32 -4.22091349e-32 4.22091349e-32]] stress = [-7.73189699e-14 -7.73189699e-14 -7.73189699e-14 3.03093472e-31 -3.17211285e-64 2.65901150e-62] energy per atom = -8.686565391932865 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0