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_002 ==== 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 09:16:16 -65.896715 0.018977 BFGS: 1 09:16:16 -65.896730 0.018256 BFGS: 2 09:16:16 -65.896918 0.000056 BFGS: 3 09:16:16 -65.896918 0.000000 BFGS: 4 09:16:16 -65.896918 0.000000 Minimization converged after 4 steps. Maximum force component: 3.139544456220136e-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 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [7.49925424e-51 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.702465071337073, 2.6658692732933176e-32, -2.2625551067273887e-32], [1.950097521625081e-32, 5.702465071337073, -1.6691596443369494e-21], [3.736345949821155e-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] [-3.74870980e-31 -2.69438517e-31 -2.93160821e-30] [-4.97875520e-32 -4.65660045e-31 -2.00907416e-30] [-6.47238176e-31 -4.68588725e-32 1.48776920e-30] [-1.52291336e-31 -2.60652478e-31 2.07350511e-30] [ 3.39726825e-31 -4.68588725e-31 3.13954446e-30] [-7.46813280e-31 -1.23004540e-31 2.34294362e-30] [-1.75720772e-31 4.39301930e-31 -1.99443076e-30] [ 2.28437003e-31 5.27162315e-31 -3.08097087e-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 -7.70069601e-30 -6.31748096e-35 2.09192000e-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