element(s): ['Cr', 'Ni'] AFLOW prototype label: A3B_cF16_225_ac_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.705'] model name: EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.705, 0, 0], [0, 5.705, 0], [0, 0, 5.705]] ========================================= Step Time Energy fmax BFGS: 0 09:15:57 -60.733351 0.547648 BFGS: 1 09:15:57 -60.746048 0.534269 BFGS: 2 09:15:58 -60.819715 0.447603 BFGS: 3 09:15:58 -60.880213 0.358620 BFGS: 4 09:15:58 -60.927176 0.267148 BFGS: 5 09:15:58 -60.960231 0.173134 BFGS: 6 09:15:58 -60.978950 0.075866 BFGS: 7 09:15:58 -60.983267 0.002420 BFGS: 8 09:15:58 -60.983271 0.000031 BFGS: 9 09:15:58 -60.983271 0.000000 BFGS: 10 09:15:58 -60.983271 0.000000 Minimization converged after 10 steps. Maximum force component: 6.386013876139451e-31 eV/Angstrom Maximum stress component: 4.5476944265788005e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.31461903e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.31461903e-35] [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] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.88794618e-50] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [1.17758924e-49 3.31461903e-35 5.00000000e-01]] cellpar = Cell([[5.810411177740425, 6.270679218897903e-33, 3.678063716353725e-33], [7.343181263016567e-33, 5.810411177740425, 3.3292983988967757e-18], [3.191308212158113e-33, 3.3292983988967726e-18, 5.810411177740425]]) 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] [-2.38729491e-32 -6.38601388e-31 3.47276806e-31] [ 5.81903134e-32 4.72236774e-31 2.69316707e-31] [-1.86134400e-31 -4.95363693e-31 -2.08888304e-31] [-2.38729491e-32 3.53058536e-31 -2.08888304e-31] [ 1.79047118e-32 -4.11808371e-31 -2.86475389e-31] [ 1.55547184e-31 4.31205143e-31 -3.46157762e-31] [ 1.07428271e-31 2.73792885e-31 2.26046987e-31] [ 3.24522901e-32 -3.64062473e-31 1.97697859e-31] [ 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]] stress = [ 4.54769443e-15 4.54769443e-15 4.54769443e-15 -1.31913795e-30 -3.04246423e-35 7.46077007e-51] energy per atom = -3.8114544501303937 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0