element(s): ['He'] 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: ['4.1026'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['He'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.1026, 0, 0], [0, 4.1026, 0], [0, 0, 4.1026]] ========================================= Step Time Energy fmax BFGS: 0 15:22:26 0.000746 0.005467 BFGS: 1 15:22:26 0.000745 0.005461 BFGS: 2 15:22:26 0.000190 0.002192 BFGS: 3 15:22:26 0.000043 0.000822 BFGS: 4 15:22:26 0.000010 0.000316 BFGS: 5 15:22:26 0.000002 0.000120 BFGS: 6 15:22:26 0.000001 0.000046 BFGS: 7 15:22:26 0.000000 0.000018 BFGS: 8 15:22:26 0.000000 0.000007 BFGS: 9 15:22:26 0.000000 0.000003 BFGS: 10 15:22:26 0.000000 0.000001 BFGS: 11 15:22:26 0.000000 0.000000 BFGS: 12 15:22:26 0.000000 0.000000 BFGS: 13 15:22:26 0.000000 0.000000 BFGS: 14 15:22:26 0.000000 0.000000 BFGS: 15 15:22:26 0.000000 0.000000 BFGS: 16 15:22:26 0.000000 0.000000 Minimization converged after 16 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.0907190432593504e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['He', 'He', 'He', 'He'] 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 2.26976373e-35]] cellpar = Cell([[4.242578028127167, -4.4179339352794235e-32, 1.2923355932587956e-32], [-5.354284273816631e-32, 4.242578028127167, 3.353118560790256e-19], [2.979844007473669e-32, 3.353118560790078e-19, 4.242578028127167]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.09071904e-10 -4.09071904e-10 -4.09071904e-10 -7.04193677e-26 -3.65386392e-44 -2.93191059e-58] energy per atom = 7.675299980592598e-14 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0