element(s): ['Co', 'Ni'] 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: ['3.6559'] model name: Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ni'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[3.6559, 0, 0], [0, 3.6559, 0], [0, 0, 3.6559]] ========================================= Step Time Energy fmax BFGS: 0 09:25:09 -17.429223 0.977622 BFGS: 1 09:25:09 -17.467733 0.860207 BFGS: 2 09:25:09 -17.563172 0.414003 BFGS: 3 09:25:09 -17.591113 0.014064 BFGS: 4 09:25:09 -17.591145 0.000123 BFGS: 5 09:25:09 -17.591145 0.000000 BFGS: 6 09:25:09 -17.591145 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.676894602703751e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Ni'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.07359624e-17 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.07359624e-17] [2.13598536e-65 6.07359624e-17 6.07359624e-17]] cellpar = Cell([[3.5564167881155297, -5.721341369493795e-33, -3.771374268053584e-33], [-4.6782527339374335e-33, 3.5564167881155297, -2.2563285761513263e-18], [1.6529260569662546e-32, -2.256328576151351e-18, 3.5564167881155297]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.67689460e-15 -4.67689460e-15 -4.67689460e-15 1.70497226e-30 -8.12108227e-34 3.14780140e-49] energy per atom = -4.378118792980059 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0