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 16:47:23 -69.467191 0.411825 BFGS: 1 16:47:23 -69.473937 0.352636 BFGS: 2 16:47:23 -69.492523 0.001081 BFGS: 3 16:47:23 -69.492523 0.000001 BFGS: 4 16:47:23 -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 3.66153575e-38 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] [9.79578626e-40 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.136617778908543, -3.999632660694212e-34, -2.3951628458789856e-33], [7.99860098358727e-34, 5.136617778908543, 2.6512333205083537e-21], [-3.535600343189875e-36, 2.651233320501955e-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 -2.11045675e-32 -1.08929912e-53] [ 4.22091349e-32 -2.11045675e-32 -1.08929912e-53] [-6.55816472e-66 -4.22091349e-32 -2.11045675e-32] [ 6.58721781e-66 4.22091349e-32 -2.11045675e-32] [-2.11045675e-32 2.17859825e-53 4.22091349e-32] [-2.11045675e-32 -2.17859825e-53 -4.22091349e-32]] stress = [-7.73189699e-14 -7.73189699e-14 -7.73189699e-14 -5.48021971e-31 3.58756192e-64 -1.42347295e-63] 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