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_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_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 15:23:19 -34.321562 0.729420 BFGS: 1 15:23:19 -34.342376 0.602535 BFGS: 2 15:23:19 -34.387775 0.000291 BFGS: 3 15:23:19 -34.387775 0.000027 BFGS: 4 15:23:19 -34.387775 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.474212405947225e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W', 'W', 'W'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.18706453e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.122200050326153, -1.2089602880566932e-34, 1.336437444668965e-32], [1.2828358015400742e-34, 4.122200050326153, -1.1175556581167507e-21], [-2.0572535045570776e-33, -1.117555658115567e-21, 4.122200050326153]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.47421241e-11 -8.47421241e-11 -8.47421241e-11 3.37043990e-30 1.51119704e-35 6.12682003e-56] energy per atom = -8.596943711929889 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0