element(s): ['Fe'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.7691'] Parameter values for parameter set 1: ['3.449'] Parameter values for parameter set 2: ['3.6011'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.7691, 0, 0], [0, 3.7691, 0], [0, 0, 3.7691]] ========================================= Step Time Energy fmax BFGS: 0 16:58:03 -16.599391 0.8348 BFGS: 1 16:58:04 -16.627869 0.7576 BFGS: 2 16:58:04 -16.718974 0.4678 BFGS: 3 16:58:04 -16.770542 0.2150 BFGS: 4 16:58:04 -16.782590 0.0320 BFGS: 5 16:58:04 -16.782839 0.0021 BFGS: 6 16:58:04 -16.782840 0.0000 BFGS: 7 16:58:04 -16.782840 0.0000 BFGS: 8 16:58:04 -16.782840 0.0000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.7534077163502274e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.88574107e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.12315569e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.6284290420377903, -6.796375330831694e-33, -1.184939289311372e-32], [-7.905506535888012e-33, 3.6284290420377903, -7.391789529050067e-18], [-1.41484746805314e-32, -7.391789529050067e-18, 3.6284290420377903]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 3.75340772e-14 3.75340772e-14 3.75340772e-14 -1.40798156e-29 5.46134968e-34 -2.27907496e-49] energy per atom = -4.195709834389353 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.449, 0, 0], [0, 3.449, 0], [0, 0, 3.449]] ========================================= Step Time Energy fmax BFGS: 0 16:58:05 -16.371448 1.4689 BFGS: 1 16:58:05 -16.457718 1.2745 BFGS: 2 16:58:05 -16.617110 0.8616 BFGS: 3 16:58:05 -16.719226 0.5082 BFGS: 4 16:58:05 -16.771854 0.2009 BFGS: 5 16:58:05 -16.782686 0.0230 BFGS: 6 16:58:05 -16.782840 0.0011 BFGS: 7 16:58:05 -16.782840 0.0000 BFGS: 8 16:58:05 -16.782840 0.0000 BFGS: 9 16:58:05 -16.782840 0.0000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3274006794162126e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.31743077e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.99045846e-35]] cellpar = Cell([[3.6284290420376952, -1.0796107059960439e-32, -1.4586341686614657e-33], [-1.3264618863067815e-32, 3.6284290420376952, 2.913079374337946e-19], [-3.6228104637561364e-33, 2.913079374337962e-19, 3.6284290420376952]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.32740068e-14 -1.32740068e-14 -1.32740068e-14 1.73860386e-30 3.90096406e-35 -4.79830914e-51] energy per atom = -4.195709834389348 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.6011, 0, 0], [0, 3.6011, 0], [0, 0, 3.6011]] ========================================= Step Time Energy fmax BFGS: 0 16:58:06 -16.774867 0.1776 BFGS: 1 16:58:06 -16.776161 0.1623 BFGS: 2 16:58:06 -16.782832 0.0057 BFGS: 3 16:58:06 -16.782840 0.0001 BFGS: 4 16:58:07 -16.782840 0.0000 BFGS: 5 16:58:07 -16.782840 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.581398040118378e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[3.6284290420253806, -4.2832002044140195e-34, -4.568011743792781e-37], [-3.577928918095168e-34, 3.6284290420253806, 3.395399054173484e-24], [-1.786185955941968e-35, 3.395399054173637e-24, 3.6284290420253806]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-6.58139804e-12 -6.58139804e-12 -6.58139804e-12 -6.60568966e-29 1.21905127e-36 8.89503005e-54] energy per atom = -4.195709834389344 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0