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_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_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 16:19:05 -54.883430 0.711265 BFGS: 1 16:19:05 -54.904229 0.653294 BFGS: 2 16:19:05 -54.980233 0.355855 BFGS: 3 16:19:05 -55.009121 0.021170 BFGS: 4 16:19:05 -55.009213 0.001754 BFGS: 5 16:19:05 -55.009214 0.000008 BFGS: 6 16:19:05 -55.009214 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.393275788601798e-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 1.05168941e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.662545080901309, -1.9291955208450041e-32, 7.654407239801363e-33], [-1.5095585432039835e-32, 3.662545080901309, -5.0836247794726665e-18], [-3.3018313653376846e-32, -5.083624779472647e-18, 3.662545080901309]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [2.39327579e-10 2.39327579e-10 2.39327579e-10 9.63328313e-27 9.34723824e-39 1.77917349e-55] energy per atom = -13.752303513346767 =============================================== ==== 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 16:19:07 -54.380266 1.625277 BFGS: 1 16:19:07 -54.489743 1.515225 BFGS: 2 16:19:08 -54.695837 1.220013 BFGS: 3 16:19:08 -54.852768 0.866301 BFGS: 4 16:19:08 -54.955073 0.499011 BFGS: 5 16:19:08 -55.003625 0.154183 BFGS: 6 16:19:08 -55.009174 0.012749 BFGS: 7 16:19:08 -55.009214 0.000428 BFGS: 8 16:19:08 -55.009214 0.000001 BFGS: 9 16:19:08 -55.009214 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.106770581371646e-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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.20675766e-34]] cellpar = Cell([[3.662545080491591, 1.2083987853850175e-32, -1.2345278312983691e-32], [2.941516078259666e-33, 3.662545080491591, 1.9855801138431034e-17], [-1.2488910823668352e-32, 1.9855801138431043e-17, 3.662545080491591]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.10677058e-11 -1.10677058e-11 -1.10677058e-11 2.09179147e-27 -6.28028965e-60 -1.74992723e-61] energy per atom = -13.752303513346703 =============================================== ==== 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 16:19:11 -54.959725 0.497115 BFGS: 1 16:19:11 -54.969726 0.441826 BFGS: 2 16:19:11 -55.007961 0.075322 BFGS: 3 16:19:11 -55.009206 0.005816 BFGS: 4 16:19:11 -55.009214 0.000095 BFGS: 5 16:19:12 -55.009214 0.000000 BFGS: 6 16:19:12 -55.009214 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.2453695244360904e-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 5.13520222e-38]] cellpar = Cell([[3.6625450805093305, 7.020174390832628e-35, -2.9152294095856952e-34], [-7.383716632990191e-33, 3.6625450805093305, -1.8366394195989888e-21], [1.6676232729242807e-33, -1.8366394196003162e-21, 3.6625450805093305]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.24536952e-13 -2.24536952e-13 -2.24536952e-13 -1.18291235e-29 -4.67362732e-39 -3.09247323e-55] energy per atom = -13.752303513346765 =============================================== 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: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions