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 16:57:47 -54.883430 0.7113 BFGS: 1 16:57:47 -54.904229 0.6533 BFGS: 2 16:57:47 -54.980233 0.3559 BFGS: 3 16:57:47 -55.009121 0.0212 BFGS: 4 16:57:47 -55.009213 0.0018 BFGS: 5 16:57:47 -55.009214 0.0000 BFGS: 6 16:57:47 -55.009214 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.3932796415993886e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.47270273e-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([[3.6625450809013023, 9.207839788953473e-33, -1.6397856282019564e-33], [2.345551221306321e-32, 3.6625450809013023, -4.199226375854434e-18], [-3.0448849042293216e-33, -4.199226375854436e-18, 3.6625450809013023]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.39327964e-10 2.39327964e-10 2.39327964e-10 1.13085155e-26 -1.53145151e-34 -9.34788798e-51] energy per atom = -13.752303513346725 =============================================== ==== 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 16:57:48 -54.380266 1.6253 BFGS: 1 16:57:48 -54.489743 1.5152 BFGS: 2 16:57:48 -54.695837 1.2200 BFGS: 3 16:57:49 -54.852768 0.8663 BFGS: 4 16:57:49 -54.955073 0.4990 BFGS: 5 16:57:49 -55.003625 0.1542 BFGS: 6 16:57:49 -55.009174 0.0127 BFGS: 7 16:57:49 -55.009214 0.0004 BFGS: 8 16:57:49 -55.009214 0.0000 BFGS: 9 16:57:49 -55.009214 0.0000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1075367525542349e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.60452705e-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([[3.6625450804915785, -1.0007678238822773e-32, -4.6029275983647214e-33], [2.1641739923674834e-33, 3.6625450804915785, 1.3284330535969624e-17], [2.906280654248308e-32, 1.3284330535969596e-17, 3.6625450804915785]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.10753675e-11 -1.10753675e-11 -1.10753675e-11 -2.47577108e-27 4.20625721e-38 5.37291185e-54] energy per atom = -13.752303513346686 =============================================== ==== 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 -54.959725 0.4971 BFGS: 1 16:57:50 -54.969726 0.4418 BFGS: 2 16:57:50 -55.007961 0.0753 BFGS: 3 16:57:50 -55.009206 0.0058 BFGS: 4 16:57:50 -55.009214 0.0001 BFGS: 5 16:57:50 -55.009214 0.0000 BFGS: 6 16:57:50 -55.009214 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.2453695244360901e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.86817568e-49 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, 1.0797409318628116e-32, -8.74121654098598e-33], [6.730831739619566e-33, 3.6625450805093305, -1.834761797395571e-21], [9.915759076946256e-33, -1.8347617974030026e-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 -1.77643141e-30 4.67361095e-39 8.72908156e-56] 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