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 16:19:08 -15.942870 0.425162 BFGS: 1 16:19:08 -15.950342 0.395115 BFGS: 2 16:19:08 -15.992745 0.179964 BFGS: 3 16:19:08 -16.006589 0.051420 BFGS: 4 16:19:08 -16.008141 0.008550 BFGS: 5 16:19:09 -16.008177 0.001343 BFGS: 6 16:19:09 -16.008178 0.000026 BFGS: 7 16:19:09 -16.008178 0.000000 BFGS: 8 16:19:09 -16.008178 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.529629454316614e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.87031036e-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([[3.6583648407926392, 7.934747697954691e-33, 4.777570011656544e-34], [6.877285648557155e-33, 3.6583648407926392, -1.0900546708385388e-17], [-1.0843820943645784e-33, -1.0900546708385387e-17, 3.6583648407926392]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.52962945e-13 -3.52962945e-13 -3.52962945e-13 9.41751583e-31 1.19918230e-36 -6.13858511e-54] energy per atom = -4.002044591328165 =============================================== ==== 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 16:19:11 -15.592291 1.254235 BFGS: 1 16:19:11 -15.657347 1.165214 BFGS: 2 16:19:11 -15.811491 0.881380 BFGS: 3 16:19:11 -15.919313 0.553656 BFGS: 4 16:19:11 -15.980506 0.274916 BFGS: 5 16:19:11 -16.005444 0.074596 BFGS: 6 16:19:11 -16.007975 0.019012 BFGS: 7 16:19:11 -16.008175 0.002374 BFGS: 8 16:19:11 -16.008178 0.000099 BFGS: 9 16:19:11 -16.008178 0.000001 BFGS: 10 16:19:11 -16.008178 0.000000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1511378838455711e-11 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([[3.658364840748645, -1.9207693362354676e-33, -7.405947039859992e-33], [-1.697242850130382e-32, 3.658364840748645, -5.264211728403119e-18], [8.722404746428755e-33, -5.264211728403132e-18, 3.658364840748645]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.15113788e-11 -1.15113788e-11 -1.15113788e-11 3.07857275e-28 -4.21741120e-60 -1.79386188e-59] energy per atom = -4.002044591328122 =============================================== ==== 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 16:19:13 -15.986991 0.245549 BFGS: 1 16:19:13 -15.989484 0.228340 BFGS: 2 16:19:13 -16.007376 0.040510 BFGS: 3 16:19:13 -16.008126 0.009899 BFGS: 4 16:19:13 -16.008178 0.000753 BFGS: 5 16:19:13 -16.008178 0.000016 BFGS: 6 16:19:14 -16.008178 0.000000 BFGS: 7 16:19:14 -16.008178 0.000000 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