element(s): ['Pd'] 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: ['3.9372'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pd__MO_993644691224_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.9372, 0, 0], [0, 3.9372, 0], [0, 0, 3.9372]] ========================================= Step Time Energy fmax BFGS: 0 17:12:42 -15.595691 0.6022 BFGS: 1 17:12:42 -15.609937 0.5013 BFGS: 2 17:12:42 -15.639689 0.0521 BFGS: 3 17:12:42 -15.639945 0.0035 BFGS: 4 17:12:42 -15.639947 0.0000 BFGS: 5 17:12:43 -15.639947 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.910528409332248e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.23762826e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.8903643505494396, -2.211397905018807e-33, -1.2010413335728905e-34], [-2.3761891279278616e-33, 3.8903643505494396, 2.3359975576845536e-19], [2.420662530528608e-33, 2.3359975576845266e-19, 3.8903643505494396]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.91052841e-10 -3.91052841e-10 -3.91052841e-10 -1.19521590e-25 3.34032897e-35 1.15554295e-50] energy per atom = -3.9099866529814937 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0