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_Olsson_2009_W__MO_670013535154_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 15:23:04 -34.627842 0.221101 BFGS: 1 15:23:04 -34.629839 0.200438 BFGS: 2 15:23:04 -34.639223 0.004511 BFGS: 3 15:23:04 -34.639227 0.000020 BFGS: 4 15:23:04 -34.639227 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.8801348245562054e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W', 'W', 'W'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.93842251e-36]] cellpar = Cell([[4.096436814074926, 1.0109321772441517e-33, -2.463986935012269e-33], [4.5052034771475326e-33, 4.096436814074926, 1.9796325946257475e-19], [1.1837691715808828e-32, 1.9796325946255944e-19, 4.096436814074926]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.88013482e-10 2.88013482e-10 2.88013482e-10 -4.05619486e-26 1.91283150e-36 -5.17266922e-52] energy per atom = -8.659806759774492 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0