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: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_W__MO_489351836217_004 ==== 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 15:36:05 -33.356380 1.561579 BFGS: 1 15:36:05 -33.445154 1.085464 BFGS: 2 15:36:05 -33.520242 0.116658 BFGS: 3 15:36:05 -33.521026 0.008655 BFGS: 4 15:36:05 -33.521030 0.000062 BFGS: 5 15:36:05 -33.521030 0.000000 BFGS: 6 15:36:05 -33.521030 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.3125130064759e-15 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([[3.992565713578926, 2.124902254750304e-33, -7.3256979388170685e-34], [-7.0846291330974e-34, 3.992565713578926, 2.324031014547587e-19], [-3.3401618254136067e-34, 2.324031014547577e-19, 3.992565713578926]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [7.31251301e-15 7.31251301e-15 7.31251301e-15 1.69407476e-30 1.61092409e-35 3.74734193e-51] energy per atom = -8.380257482647053 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0