element(s): ['N', 'Ti'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3117'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.3117, 0, 0], [0, 4.3117, 0], [0, 0, 4.3117]] ========================================= Step Time Energy fmax BFGS: 0 16:51:51 -52.746750 0.790974 BFGS: 1 16:51:52 -52.772526 0.729647 BFGS: 2 16:51:52 -52.861045 0.447698 BFGS: 3 16:51:52 -52.905943 0.147884 BFGS: 4 16:51:52 -52.911189 0.006831 BFGS: 5 16:51:53 -52.911200 0.000097 BFGS: 6 16:51:53 -52.911200 0.000000 BFGS: 7 16:51:53 -52.911200 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.059818267005517e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.61412542e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.03531354e-50 0.00000000e+00] [8.07062709e-50 5.00000000e-01 4.54335914e-35] [1.61412542e-49 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.2390000069951395, -1.691109650928316e-33, -2.0640094689394568e-33], [-5.768474236202263e-33, 4.2390000069951395, -1.904819525588398e-18], [7.421513968762242e-33, -1.9048195255884004e-18, 4.2390000069951395]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-6.05981827e-14 -6.05981827e-14 -6.05981827e-14 -2.32076715e-29 -2.85813266e-35 -6.45527141e-51] energy per atom = -6.613900000266934 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0