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 16:19:08 -16.613552 1.189454 BFGS: 1 16:19:08 -16.670937 1.062663 BFGS: 2 16:19:08 -16.803692 0.713035 BFGS: 3 16:19:08 -16.886274 0.388723 BFGS: 4 16:19:08 -16.918340 0.029946 BFGS: 5 16:19:08 -16.918513 0.002503 BFGS: 6 16:19:09 -16.918514 0.000015 BFGS: 7 16:19:09 -16.918514 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.758761842311752e-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, -1.7656208419995255e-32, 6.0887998528157696e-33], [-1.0375308270835564e-32, 3.608116627385344, -6.7618226703626015e-19], [-3.7893861373558488e-34, -6.761822670362425e-19, 3.608116627385344]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [5.75876184e-10 5.75876184e-10 5.75876184e-10 5.47518738e-26 1.68548036e-59 7.65577600e-58] energy per atom = -4.229628457924892 =============================================== ==== 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 16:19:12 -16.523849 1.515975 BFGS: 1 16:19:12 -16.615922 1.318398 BFGS: 2 16:19:12 -16.779515 0.864225 BFGS: 3 16:19:12 -16.877353 0.449231 BFGS: 4 16:19:12 -16.916866 0.085825 BFGS: 5 16:19:12 -16.918503 0.007023 BFGS: 6 16:19:12 -16.918514 0.000124 BFGS: 7 16:19:12 -16.918514 0.000000 BFGS: 8 16:19:12 -16.918514 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.288660933620027e-13 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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.06755415e-34]] cellpar = Cell([[3.6081166265331697, 2.160995488930873e-34, -4.114363810910721e-34], [5.022103234287657e-33, 3.6081166265331697, 4.0232837670017704e-18], [4.102312526948995e-34, 4.02328376700177e-18, 3.6081166265331697]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.28866093e-13 -4.28866093e-13 -4.28866093e-13 1.04280650e-32 1.84922333e-36 2.02244926e-54] energy per atom = -4.2296284579249015 =============================================== ==== 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 16:19:14 -16.917859 0.056245 BFGS: 1 16:19:14 -16.917987 0.050388 BFGS: 2 16:19:14 -16.918514 0.000557 BFGS: 3 16:19:14 -16.918514 0.000006 BFGS: 4 16:19:14 -16.918514 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.391687817235178e-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 1.04253335e-37 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.21266676e-38]] cellpar = Cell([[3.6081166264540774, -4.2721029016306235e-34, -1.3196752160503189e-34], [-4.5553680374558824e-33, 3.6081166264540774, -3.140138731428964e-21], [3.867967866518109e-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 1.72062914e-28 1.35609711e-35 6.12009971e-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