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_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000 ==== 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 16:58:03 -15.113000 1.1259 BFGS: 1 16:58:03 -15.169340 1.2024 BFGS: 2 16:58:03 -15.355117 1.2257 BFGS: 3 16:58:03 -15.521523 0.9381 BFGS: 4 16:58:03 -15.619069 0.3007 BFGS: 5 16:58:03 -15.626076 0.1079 BFGS: 6 16:58:03 -15.627059 0.0026 BFGS: 7 16:58:04 -15.627059 0.0000 BFGS: 8 16:58:04 -15.627059 0.0000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.004421204032132e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.67848978e-50 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([[3.9420900587865564, -2.2430230503364836e-33, -3.913104856300872e-34], [4.819045792005657e-33, 3.9420900587865564, 7.548133772699476e-18], [3.6157493541007084e-33, 7.548133772699472e-18, 3.9420900587865564]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 8.00442120e-11 8.00442120e-11 8.00442120e-11 -2.10927065e-26 -4.54421460e-35 1.19492477e-50] energy per atom = -3.906764856683412 =============================================== ==== 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 16:58:05 -15.947016 0.4704 BFGS: 1 16:58:05 -15.955084 0.3292 BFGS: 2 16:58:05 -15.962603 0.0113 BFGS: 3 16:58:05 -15.962612 0.0002 BFGS: 4 16:58:05 -15.962612 0.0000 BFGS: 5 16:58:05 -15.962612 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.9282749778533996e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.14698317e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.75460360e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.4301372067702642, 4.791981906062194e-33, -1.1840271863806988e-32], [-2.3949020501842048e-33, 3.4301372067702642, -7.153316251546762e-20], [-1.2402013959563348e-32, -7.153316251545863e-20, 3.4301372067702642]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.92827498e-14 -2.92827498e-14 -2.92827498e-14 6.47038904e-30 -7.09315742e-35 1.69650741e-50] energy per atom = -3.9906530008385785 =============================================== ==== 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 16:58:06 -15.179786 1.5252 BFGS: 1 16:58:06 -15.286597 1.7290 BFGS: 2 16:58:06 -15.560856 1.8380 BFGS: 3 16:58:06 -15.809694 1.3859 BFGS: 4 16:58:06 -15.950927 0.4266 BFGS: 5 16:58:07 -15.961998 0.0993 BFGS: 6 16:58:07 -15.962612 0.0018 BFGS: 7 16:58:07 -15.962612 0.0000 BFGS: 8 16:58:07 -15.962612 0.0000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.1746383035498225e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00] [0.0000000e+00 5.0000000e-01 5.0000000e-01] [5.0000000e-01 2.2458926e-34 5.0000000e-01] [5.0000000e-01 5.0000000e-01 1.1229463e-34]] cellpar = Cell([[3.430137206761649, -8.648476560542239e-33, 1.9757712228005596e-32], [-3.7527570119017774e-32, 3.430137206761649, 6.2426769489490864e-18], [-1.1997426052322632e-33, 6.242676948949078e-18, 3.430137206761649]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.17463830e-11 -2.17463830e-11 -2.17463830e-11 4.21010348e-27 3.05551397e-34 -7.63640257e-50] energy per atom = -3.990653000838607 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1