element(s): ['He'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.8848', '1.635122'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['He'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.8848, 0, 0], [-1.4424, 2.4983100848373, 0], [0, 0, 4.717]] ========================================= Step Time Energy fmax BFGS: 0 14:58:18 0.000569 0.0073 BFGS: 1 14:58:18 0.000567 0.0073 BFGS: 2 14:58:18 0.000071 0.0018 BFGS: 3 14:58:18 0.000021 0.0008 BFGS: 4 14:58:18 0.000005 0.0003 BFGS: 5 14:58:18 0.000001 0.0001 BFGS: 6 14:58:18 0.000000 0.0000 BFGS: 7 14:58:18 0.000000 0.0000 BFGS: 8 14:58:18 0.000000 0.0000 BFGS: 9 14:58:18 0.000000 0.0000 BFGS: 10 14:58:18 0.000000 0.0000 BFGS: 11 14:58:18 0.000000 0.0000 BFGS: 12 14:58:18 0.000000 0.0000 BFGS: 13 14:58:18 0.000000 0.0000 BFGS: 14 14:58:18 0.000000 0.0000 BFGS: 15 14:58:18 0.000000 0.0000 BFGS: 16 14:58:18 -0.000000 0.0000 Minimization converged after 16 steps. Maximum force component: 1.526982327839609e-38 eV/Angstrom Maximum stress component: 4.410388387813928e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['He', 'He'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.999941794392447, -3.049995405466437e-17, -4.151995460833778e-39], [-1.4999708971962236, 2.598025803818533, -5.131375964298544e-39], [2.213826010984802e-38, -1.8955212598326033e-37, 4.899476144128685]]) forces = [[-2.93867886e-39 1.52698233e-38 -2.39971105e-39] [-8.81603658e-39 5.08994109e-39 2.39971105e-39]] stress = [-4.18759324e-10 -4.18759324e-10 -4.41038839e-10 -1.53913304e-39 4.09279708e-47 1.24521771e-25] energy per atom = -8.257580895250051e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0