element(s): ['Cr', 'Ni'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7577'] model name: EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[5.7577, 0, 0], [0, 5.7577, 0], [0, 0, 5.7577]] ========================================= Step Time Energy fmax BFGS: 0 13:55:42 -66.753785 0.0667 BFGS: 1 13:55:42 -66.753973 0.0647 BFGS: 2 13:55:42 -66.756949 0.0007 BFGS: 3 13:55:42 -66.756949 0.0000 BFGS: 4 13:55:42 -66.756949 0.0000 Minimization converged after 4 steps. Maximum force component: 1.8297346953193852e-31 eV/Angstrom Maximum stress component: 7.817929947928635e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.72103281e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.48841312e-50 0.00000000e+00] [3.72103281e-51 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.746285711971184, -9.596418179834659e-34, 1.373082400610752e-34], [-3.5750438176701235e-34, 5.746285711971184, -5.091061664820759e-22], [-1.076050614664171e-35, -5.091061664818729e-22, 5.746285711971184]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.19748848e-32 -1.82973470e-31 1.41656880e-31] [ 2.06582949e-32 1.03291475e-31 1.15096215e-31] [-1.18047400e-32 -1.65266360e-31 3.54142199e-32] [ 2.36094799e-32 1.71168730e-31 5.90236998e-33] [ 8.85355498e-32 -5.90236998e-32 -2.36094799e-32] [-1.03291475e-32 -2.95118499e-33 -2.65606649e-32] [ 3.24630349e-32 -1.77071100e-32 -6.04992923e-32] [ 1.12145030e-31 -5.01701449e-32 -2.06582949e-32]] stress = [ 7.81792995e-11 7.81792995e-11 7.81792995e-11 -3.50741854e-30 9.33224295e-35 3.37133683e-52] energy per atom = -4.17230933318407 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0