element(s): ['Fe', 'Ni'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7867'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.7867, 0, 0], [0, 6.7867, 0], [0, 0, 6.7867]] ========================================= Step Time Energy fmax BFGS: 0 14:55:15 -97.152614 0.6819 BFGS: 1 14:55:15 -97.172371 0.6700 BFGS: 2 14:55:15 -97.268205 0.6075 BFGS: 3 14:55:15 -97.354551 0.5435 BFGS: 4 14:55:15 -97.431157 0.4777 BFGS: 5 14:55:15 -97.497765 0.4101 BFGS: 6 14:55:15 -97.554113 0.3409 BFGS: 7 14:55:15 -97.599933 0.2698 BFGS: 8 14:55:15 -97.634953 0.1969 BFGS: 9 14:55:15 -97.658894 0.1221 BFGS: 10 14:55:15 -97.671473 0.0453 BFGS: 11 14:55:15 -97.673448 0.0009 BFGS: 12 14:55:15 -97.673448 0.0000 BFGS: 13 14:55:15 -97.673448 0.0000 Minimization converged after 13 steps. Maximum force component: 9.560729150985133e-32 eV/Angstrom Maximum stress component: 7.756754570280922e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.63588051e-17 6.54352203e-17] [6.54352203e-17 1.63588051e-17 5.00000000e-01] [6.54352203e-17 5.00000000e-01 6.54352203e-17] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.648501419994972, -1.3388347314362115e-33, -1.1546724774741592e-34], [-7.212847805325737e-33, 6.648501419994972, -1.578086051710754e-18], [5.8806193738946656e-33, -1.5780860517107604e-18, 6.648501419994972]]) forces = [[ 2.73163690e-32 -6.48380412e-51 2.73163690e-32] [ 1.36581845e-32 4.09745535e-32 9.56072915e-32] [ 1.70727306e-32 3.75600074e-32 4.09745535e-32] [ 2.96350711e-65 -2.73163690e-32 6.48380412e-51] [ 1.87800037e-32 6.82909225e-33 1.36581845e-32] [ 2.73163690e-32 6.82909225e-33 1.36581845e-32] [ 2.73163690e-32 1.36581845e-32 4.78036458e-32] [-1.70727306e-32 5.97545572e-33 -3.41454613e-33] [-4.09745535e-32 4.09745535e-32 1.36581845e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.70727306e-32 -1.45885593e-50 6.14618303e-32] [-5.47366107e-66 2.73163690e-32 2.73163690e-32] [-4.09745535e-32 8.25120608e-66 7.11621856e-67] [-6.82909225e-33 6.82909225e-33 -1.36581845e-32] [ 4.09745535e-32 -1.36581845e-32 2.73163690e-32] [ 4.09745535e-32 6.82909225e-33 2.04872768e-32] [-1.19509114e-32 1.36581845e-32 1.62190941e-32] [ 5.12181919e-33 1.10972749e-32 -1.87800037e-32] [-2.64627325e-32 -6.82909225e-33 1.53654576e-32] [-9.81682011e-33 1.70727306e-32 -8.53636531e-33] [ 6.82909225e-33 -5.97545572e-33 -5.12181919e-33] [ 1.70727306e-33 -1.19509114e-32 -4.35354631e-32] [-1.36581845e-32 -8.53636531e-33 6.82909225e-33] [-1.41917073e-32 2.73163690e-32 -4.65231910e-32]] stress = [ 7.75675457e-11 7.75675457e-11 7.75675457e-11 -2.20100384e-27 1.39425732e-34 -1.42672960e-51] energy per atom = -4.069727016181212 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0