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_MendelevHanSrolovitz_2003_Fe__MO_807997826449_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 16:58:04 -15.942870 0.4252 BFGS: 1 16:58:04 -15.950342 0.3951 BFGS: 2 16:58:04 -15.992745 0.1800 BFGS: 3 16:58:04 -16.006589 0.0514 BFGS: 4 16:58:04 -16.008141 0.0085 BFGS: 5 16:58:04 -16.008177 0.0013 BFGS: 6 16:58:04 -16.008178 0.0000 BFGS: 7 16:58:04 -16.008178 0.0000 BFGS: 8 16:58:04 -16.008178 0.0000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.963169691884076e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.01366096e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.97417006e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.31611337e-35]] cellpar = Cell([[3.6583663451340085, 8.250780738142105e-34, -7.787236619481785e-35], [1.2992311782686685e-33, 3.6583663451340085, -2.6319682417193534e-19], [4.923399510873589e-34, -2.6319682417193606e-19, 3.6583663451340085]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.96316969e-13 -3.96316969e-13 -3.96316969e-13 3.01295720e-32 2.87803516e-34 -1.06818279e-50] energy per atom = -4.002044591676551 =============================================== ==== 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 -15.592291 1.2542 BFGS: 1 16:58:05 -15.657347 1.1652 BFGS: 2 16:58:05 -15.811491 0.8814 BFGS: 3 16:58:05 -15.919313 0.5537 BFGS: 4 16:58:05 -15.980506 0.2749 BFGS: 5 16:58:05 -16.005445 0.0746 BFGS: 6 16:58:06 -16.007975 0.0190 BFGS: 7 16:58:06 -16.008175 0.0024 BFGS: 8 16:58:06 -16.008178 0.0001 BFGS: 9 16:58:06 -16.008178 0.0000 BFGS: 10 16:58:06 -16.008178 0.0000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4058427631412217e-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 8.42312557e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.658366345080022, 2.2438207553391414e-33, 2.425943598442925e-33], [2.445948046907595e-32, 3.658366345080022, -4.5674919247019367e-17], [-1.257523391888127e-32, -4.567491924701937e-17, 3.658366345080022]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.40584276e-11 -1.40584276e-11 -1.40584276e-11 -1.03128849e-28 -4.79672526e-36 -7.55537913e-53] energy per atom = -4.002044591676647 =============================================== ==== 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 16:58:07 -15.986991 0.2455 BFGS: 1 16:58:07 -15.989484 0.2284 BFGS: 2 16:58:07 -16.007383 0.0403 BFGS: 3 16:58:07 -16.008127 0.0099 BFGS: 4 16:58:07 -16.008178 0.0008 BFGS: 5 16:58:07 -16.008178 0.0000 BFGS: 6 16:58:07 -16.008178 0.0000 BFGS: 7 16:58:07 -16.008178 0.0000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.466880264245827e-14 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 3.29028343e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.658366345135201, 9.978715607275528e-33, -5.199126621068736e-34], [7.805204620426475e-33, 3.658366345135201, -1.6135646877998886e-19], [2.6722644956402713e-33, -1.6135646877999061e-19, 3.658366345135201]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-9.46688026e-14 -9.46688026e-14 -9.46688026e-14 -1.25436531e-30 3.35770768e-35 6.43431822e-52] energy per atom = -4.0020445916765715 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0