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: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_001 ==== 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 12:34:35 -65.896715 0.018977 BFGS: 1 12:34:36 -65.896730 0.018256 BFGS: 2 12:34:36 -65.896918 0.000056 BFGS: 3 12:34:37 -65.896918 0.000000 BFGS: 4 12:34:38 -65.896918 0.000000 Minimization converged after 4 steps. Maximum force component: 3.68427884881057e-30 eV/Angstrom Maximum stress component: 1.307917472499256e-13 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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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 4.79952271e-49 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.702465071337073, 2.665869273293405e-32, -1.9695313057667832e-32], [1.878047092895419e-32, 5.702465071337073, -1.6691596443405519e-21], [-8.544696499005933e-34, -1.6691596443605268e-21, 5.702465071337073]]) 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] [-4.68588725e-31 -1.99150208e-31 -3.68427885e-30] [-4.97875520e-32 5.03732879e-31 -2.38394514e-30] [ 1.02503784e-31 1.52291336e-31 1.11289822e-30] [-1.52291336e-31 3.69013621e-31 2.44837609e-30] [ 3.39726825e-31 -3.28012107e-31 3.51441544e-30] [-6.53095535e-31 -2.81153235e-31 3.09854294e-30] [-3.63156262e-31 1.99150208e-31 -1.61955978e-30] [ 3.22154748e-31 -1.87435490e-31 -3.45584185e-30] [ 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 = [ 1.30791747e-13 1.30791747e-13 1.30791747e-13 -5.45770578e-30 -6.31748096e-35 2.29100501e-51] energy per atom = -4.118557353072445 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0