element(s): ['W'] 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: ['4.0614'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_W__MO_914556822329_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['W'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.0614, 0, 0], [0, 4.0614, 0], [0, 0, 4.0614]] ========================================= Step Time Energy fmax BFGS: 0 16:21:28 -34.321562 0.729420 BFGS: 1 16:21:28 -34.342376 0.602535 BFGS: 2 16:21:28 -34.387775 0.000292 BFGS: 3 16:21:28 -34.387775 0.000027 BFGS: 4 16:21:28 -34.387775 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.501832052477561e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W', 'W', 'W'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[4.122200055291862, -6.891418648796398e-40, 1.1322271771445936e-33], [3.488478456758212e-33, 4.122200055291862, -2.9490968107606755e-21], [-3.8171272012024284e-33, -2.949096810752203e-21, 4.122200055291862]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.50183205e-11 -8.50183205e-11 -8.50183205e-11 2.53340613e-27 -7.06259979e-59 -2.27561154e-61] energy per atom = -8.596943702477189 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0