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_DudarevDerlet_2005_Fe__MO_135034229282_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 15:12:33 -16.613552 1.189454 BFGS: 1 15:12:33 -16.670937 1.062663 BFGS: 2 15:12:33 -16.803692 0.713035 BFGS: 3 15:12:33 -16.886274 0.388723 BFGS: 4 15:12:33 -16.918340 0.029946 BFGS: 5 15:12:33 -16.918513 0.002503 BFGS: 6 15:12:33 -16.918514 0.000015 BFGS: 7 15:12:33 -16.918514 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.758760461592787e-10 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 1.33444269e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.608116627385344, -3.439844007646626e-33, 1.0694271518394927e-33], [-1.4477257108483739e-33, 3.608116627385344, 5.616497683058238e-19], [-1.6758319388058138e-34, 5.616497683058242e-19, 3.608116627385344]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [5.75876046e-10 5.75876046e-10 5.75876046e-10 2.38920656e-26 2.46563111e-36 7.43896698e-53] energy per atom = -4.229628457924893 =============================================== ==== 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 15:12:35 -16.523849 1.515975 BFGS: 1 15:12:35 -16.615922 1.318398 BFGS: 2 15:12:35 -16.779515 0.864225 BFGS: 3 15:12:35 -16.877353 0.449231 BFGS: 4 15:12:35 -16.916866 0.085825 BFGS: 5 15:12:35 -16.918503 0.007023 BFGS: 6 15:12:35 -16.918514 0.000124 BFGS: 7 15:12:35 -16.918514 0.000000 BFGS: 8 15:12:35 -16.918514 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.2819552876405274e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.89635712e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.13510831e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.6081166265331706, 1.0336453208916579e-32, -2.7449800873430363e-34], [8.302969172513753e-33, 3.6081166265331706, 7.686854827859278e-18], [-1.2211065489309148e-34, 7.686854827859278e-18, 3.6081166265331706]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.28195529e-13 -4.28195529e-13 -4.28195529e-13 -6.57156697e-30 -4.93126222e-36 -4.62007060e-53] energy per atom = -4.229628457924898 =============================================== ==== 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 15:12:36 -16.917859 0.056245 BFGS: 1 15:12:36 -16.917987 0.050388 BFGS: 2 15:12:36 -16.918514 0.000557 BFGS: 3 15:12:36 -16.918514 0.000006 BFGS: 4 15:12:36 -16.918514 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.3916878172351754e-11 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 5.21266676e-38 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.6081166264540774, -3.1316813246490606e-33, -6.007185194752787e-34], [-4.555368033213803e-33, 3.6081166264540774, -3.140138731429106e-21], [2.712827620055853e-34, -3.1401387314285385e-21, 3.6081166264540774]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.39168782e-11 -5.39168782e-11 -5.39168782e-11 1.66642377e-28 1.84922333e-35 -2.63824342e-53] energy per atom = -4.229628457924903 =============================================== 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: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26