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_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 ==== 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 16:57:47 -15.942870 0.4252 BFGS: 1 16:57:47 -15.950342 0.3951 BFGS: 2 16:57:47 -15.992745 0.1800 BFGS: 3 16:57:47 -16.006589 0.0514 BFGS: 4 16:57:47 -16.008141 0.0085 BFGS: 5 16:57:47 -16.008177 0.0013 BFGS: 6 16:57:47 -16.008178 0.0000 BFGS: 7 16:57:47 -16.008178 0.0000 BFGS: 8 16:57:47 -16.008178 0.0000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.5253412919984055e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.80546554e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.6583648407926415, 2.9862512451168296e-33, -9.121718320806306e-34], [2.9465676777136214e-33, 3.6583648407926415, -1.088418808154743e-17], [1.380190588777093e-33, -1.0884188081547432e-17, 3.6583648407926415]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.52534129e-13 -3.52534129e-13 -3.52534129e-13 4.71540458e-30 1.79877345e-36 -2.20922260e-53] energy per atom = -4.002044591328156 =============================================== ==== 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 16:57:49 -15.592291 1.2542 BFGS: 1 16:57:49 -15.657347 1.1652 BFGS: 2 16:57:49 -15.811491 0.8814 BFGS: 3 16:57:49 -15.919313 0.5537 BFGS: 4 16:57:49 -15.980506 0.2749 BFGS: 5 16:57:49 -16.005444 0.0746 BFGS: 6 16:57:49 -16.007975 0.0190 BFGS: 7 16:57:49 -16.008175 0.0024 BFGS: 8 16:57:49 -16.008178 0.0001 BFGS: 9 16:57:49 -16.008178 0.0000 BFGS: 10 16:57:49 -16.008178 0.0000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1511198128547957e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.20819831e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.658364840748646, 3.981523092340382e-33, -9.44025307828051e-33], [-1.6774703303652315e-33, 3.658364840748646, -1.2407683115940673e-17], [2.1559753717683724e-32, -1.2407683115940688e-17, 3.658364840748646]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.15111981e-11 -1.15111981e-11 -1.15111981e-11 -2.43219759e-27 2.39836460e-36 2.76493711e-52] energy per atom = -4.002044591328119 =============================================== ==== 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 16:57:50 -15.986991 0.2455 BFGS: 1 16:57:50 -15.989484 0.2283 BFGS: 2 16:57:50 -16.007376 0.0405 BFGS: 3 16:57:50 -16.008126 0.0099 BFGS: 4 16:57:50 -16.008178 0.0008 BFGS: 5 16:57:50 -16.008178 0.0000 BFGS: 6 16:57:50 -16.008178 0.0000 BFGS: 7 16:57:50 -16.008178 0.0000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.899172278353041e-14 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([[3.6583648407936797, -5.626591197473541e-34, 7.588007778020338e-33], [-9.545104063489356e-33, 3.6583648407936797, 1.1889665072717608e-18], [-1.6770619638074756e-33, 1.1889665072717793e-18, 3.6583648407936797]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.89917228e-14 -8.89917228e-14 -8.89917228e-14 -2.31098906e-30 1.19918230e-36 2.14480637e-52] energy per atom = -4.002044591328145 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26