element(s): ['Fe', 'Nb'] 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: ['6.4154'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Nb', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[6.4154, 0, 0], [0, 6.4154, 0], [0, 0, 6.4154]] ========================================= Step Time Energy fmax BFGS: 0 13:57:08 -78.378688 2.7584 BFGS: 1 13:57:08 -78.703089 2.7296 BFGS: 2 13:57:08 -79.109698 2.6915 BFGS: 3 13:57:08 -79.510441 2.6514 BFGS: 4 13:57:08 -79.905001 2.6091 BFGS: 5 13:57:08 -80.293044 2.5645 BFGS: 6 13:57:09 -80.674221 2.5175 BFGS: 7 13:57:09 -81.048174 2.4681 BFGS: 8 13:57:09 -81.414532 2.4162 BFGS: 9 13:57:09 -81.772914 2.3617 BFGS: 10 13:57:09 -82.122923 2.3046 BFGS: 11 13:57:09 -82.464153 2.2447 BFGS: 12 13:57:09 -82.796182 2.1819 BFGS: 13 13:57:09 -83.118576 2.1162 BFGS: 14 13:57:09 -83.430888 2.0475 BFGS: 15 13:57:09 -83.732655 1.9756 BFGS: 16 13:57:09 -84.023400 1.9005 BFGS: 17 13:57:09 -84.302631 1.8220 BFGS: 18 13:57:09 -84.569840 1.7402 BFGS: 19 13:57:09 -84.824504 1.6548 BFGS: 20 13:57:09 -85.066084 1.5657 BFGS: 21 13:57:09 -85.294023 1.4729 BFGS: 22 13:57:09 -85.507747 1.3761 BFGS: 23 13:57:09 -85.706665 1.2754 BFGS: 24 13:57:09 -85.890167 1.1706 BFGS: 25 13:57:09 -86.057625 1.0615 BFGS: 26 13:57:09 -86.208391 0.9480 BFGS: 27 13:57:09 -86.341797 0.8300 BFGS: 28 13:57:09 -86.457157 0.7073 BFGS: 29 13:57:09 -86.553761 0.5799 BFGS: 30 13:57:09 -86.630880 0.4475 BFGS: 31 13:57:09 -86.687761 0.3100 BFGS: 32 13:57:09 -86.723631 0.1673 BFGS: 33 13:57:09 -86.737690 0.0192 BFGS: 34 13:57:09 -86.737873 0.0004 BFGS: 35 13:57:09 -86.737874 0.0000 BFGS: 36 13:57:09 -86.737874 0.0000 Minimization converged after 36 steps. Maximum force component: 3.2607528486819485e-31 eV/Angstrom Maximum stress component: 3.4940100052413855e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.94410895e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.35397737e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.28525248e-66 9.51057431e-49] [7.13293073e-49 5.00000000e-01 4.01548302e-34] [9.51057431e-49 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([[5.755511650765928, 2.0336949400243188e-32, 5.78119512027836e-32], [1.0909623682198697e-32, 5.755511650765928, -7.777958935802419e-18], [4.5845141438203007e-32, -7.77795893580235e-18, 5.755511650765928]]) 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] [ 4.87727338e-32 -3.26075285e-31 -4.13829257e-32] [-9.16336211e-32 2.03958705e-31 -2.51253477e-32] [ 1.62575779e-32 -3.09632962e-31 -7.68540048e-32] [-9.75454677e-32 2.15782398e-31 -7.09421583e-32] [ 4.43388489e-32 -2.02111253e-31 1.21192854e-31] [-3.39931175e-32 3.01504173e-31 3.84270024e-32] [-4.13829257e-32 2.88202518e-31 8.71997362e-32] [ 5.32066187e-32 -1.94351954e-31 2.06914628e-32]] stress = [ 3.49401001e-12 3.49401001e-12 3.49401001e-12 -7.75742531e-28 -1.39535224e-34 1.47589989e-50] energy per atom = -5.42111709807025 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0