element(s): ['Co', 'Cr'] AFLOW prototype label: A3B_cP4_221_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7391'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Cr'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[3.7391, 0, 0], [0, 3.7391, 0], [0, 0, 3.7391]] ========================================= Step Time Energy fmax BFGS: 0 11:35:51 -16.389044 1.831033 BFGS: 1 11:35:52 -16.526615 1.672599 BFGS: 2 11:35:52 -16.752169 1.324505 BFGS: 3 11:35:52 -16.920710 0.911245 BFGS: 4 11:35:52 -17.021913 0.425369 BFGS: 5 11:35:52 -17.046216 0.066044 BFGS: 6 11:35:52 -17.046763 0.003814 BFGS: 7 11:35:52 -17.046765 0.000031 BFGS: 8 11:35:52 -17.046765 0.000000 BFGS: 9 11:35:52 -17.046765 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.956144657273072e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Cr'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.17698508e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.08849254e-34] [0.00000000e+00 0.00000000e+00 0.00000000e+00]] cellpar = Cell([[3.5387104146253545, 2.879353965020683e-32, -7.223528892317558e-33], [-6.198320790046317e-33, 3.5387104146253545, 2.186799384156311e-18], [7.710511056335367e-33, 2.1867993841563065e-18, 3.5387104146253545]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 5.95614466e-15 5.95614466e-15 5.95614466e-15 -1.02219559e-32 -4.10127763e-35 5.89716021e-55] energy per atom = -4.261691260951949 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0