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: EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 ==== 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 10:27:13 -13.107592 1.894891 BFGS: 1 10:27:13 -13.254680 1.729979 BFGS: 2 10:27:16 -13.492306 1.437602 BFGS: 3 10:27:16 -13.686420 1.147187 BFGS: 4 10:27:16 -13.832447 0.786646 BFGS: 5 10:27:16 -13.922318 0.447782 BFGS: 6 10:27:16 -13.972633 0.232576 BFGS: 7 10:27:16 -13.998029 0.127333 BFGS: 8 10:27:16 -14.014277 0.058453 BFGS: 9 10:27:16 -13.998027 0.396609 BFGS: 10 10:27:16 -14.014986 0.026985 BFGS: 11 10:27:16 -14.015121 0.011093 BFGS: 12 10:27:16 -14.015147 0.000827 BFGS: 13 10:27:16 -14.015147 0.000021 BFGS: 14 10:27:16 -14.015147 0.000000 BFGS: 15 10:27:16 -14.015147 0.000000 Minimization converged after 15 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.734744498465171e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Ni'] basis = [[6.82680055e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.07359624e-17 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.07359624e-17] [1.51585423e-64 6.07359624e-17 6.07359624e-17]] cellpar = Cell([[4.009068437701983, 2.776007010795577e-32, -7.574437229319877e-33], [2.595915140261672e-32, 4.009068437701983, -8.395861354352306e-18], [-2.084870348861965e-33, -8.395861354352292e-18, 4.009068437701983]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 4.73474450e-15 4.73474450e-15 4.73474450e-15 -7.03624895e-31 -1.81746577e-63 -8.92597408e-64] energy per atom = -3.503786672844548 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0