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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_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 16:17:35 -15.672492 1.834797 BFGS: 1 16:17:35 -15.814285 1.756059 BFGS: 2 16:17:35 -16.054361 1.415834 BFGS: 3 16:17:35 -16.235985 1.009227 BFGS: 4 16:17:35 -16.359585 0.649095 BFGS: 5 16:17:35 -16.433704 0.347798 BFGS: 6 16:17:35 -16.465401 0.068936 BFGS: 7 16:17:36 -16.466500 0.010673 BFGS: 8 16:17:36 -16.466526 0.000360 BFGS: 9 16:17:36 -16.466526 0.000002 BFGS: 10 16:17:36 -16.466526 0.000000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.7078676798890315e-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 4.40376561e-34]] cellpar = Cell([[3.498696548802224, -1.0536921417775574e-32, -1.5102687016671178e-32], [3.915107482222355e-33, 3.498696548802224, -1.4855150296463934e-17], [1.4840475159363812e-32, -1.4855150296463965e-17, 3.498696548802224]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.70786768e-11 -2.70786768e-11 -2.70786768e-11 3.22455049e-28 -1.05376020e-35 -2.02455129e-53] energy per atom = -4.116631420207764 =============================================== ==== 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 16:17:38 -16.435372 0.383416 BFGS: 1 16:17:38 -16.441319 0.340608 BFGS: 2 16:17:38 -16.465903 0.048799 BFGS: 3 16:17:38 -16.466512 0.007181 BFGS: 4 16:17:38 -16.466526 0.000178 BFGS: 5 16:17:38 -16.466526 0.000001 BFGS: 6 16:17:38 -16.466526 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.767141102576383e-12 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([[3.4986965488371826, -9.48360771332441e-33, 1.6234045603525353e-34], [-9.510593012060392e-33, 3.4986965488371826, 3.2392857554760865e-18], [9.871152446118387e-36, 3.2392857554760865e-18, 3.4986965488371826]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.76714110e-12 -5.76714110e-12 -5.76714110e-12 -5.66974940e-31 -5.24453125e-36 -1.47557142e-53] energy per atom = -4.116631420207767 =============================================== ==== 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 16:17:39 -16.363594 0.607136 BFGS: 1 16:17:40 -16.378726 0.556234 BFGS: 2 16:17:40 -16.441649 0.289628 BFGS: 3 16:17:40 -16.466295 0.030223 BFGS: 4 16:17:40 -16.466521 0.004558 BFGS: 5 16:17:40 -16.466526 0.000070 BFGS: 6 16:17:40 -16.466526 0.000000 BFGS: 7 16:17:40 -16.466526 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.937959541911986e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.77832396e-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([[3.4986965488458326, -3.787957092920673e-32, 2.8322881903278597e-35], [-5.799383671634069e-33, 3.4986965488458326, 1.2883270522813454e-22], [-1.5638951315173146e-33, 1.2883270522928427e-22, 3.4986965488458326]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.93795954e-13 -4.93795954e-13 -4.93795954e-13 -2.96328920e-30 2.09781250e-35 2.28397702e-52] energy per atom = -4.11663142020777 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0