element(s): ['Co'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5032', '1.5893656'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.5032, 0, 0], [-1.2516, 2.1678347907532, 0], [0, 0, 3.9785]] ========================================= Step Time Energy fmax BFGS: 0 14:50:27 -21.118530 3.6362 BFGS: 1 14:50:27 -21.242573 2.3616 BFGS: 2 14:50:27 -21.278412 0.2049 BFGS: 3 14:50:27 -21.278844 0.0250 BFGS: 4 14:50:27 -21.278848 0.0034 BFGS: 5 14:50:27 -21.278849 0.0000 BFGS: 6 14:50:27 -21.278849 0.0000 BFGS: 7 14:50:27 -21.278849 0.0000 Minimization converged after 7 steps. Maximum force component: 6.577633335967405e-32 eV/Angstrom Maximum stress component: 1.7294651705564472e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.450853967432856, 7.635784474059938e-19, -8.532283062255458e-40], [-1.225426983716428, 2.122501796762733, 5.050699569650761e-37], [-1.3434906185551014e-39, 4.714784317738765e-37, 4.00230760628174]]) forces = [[ 2.51742562e-32 -4.36030909e-32 -6.57763334e-32] [-2.51742562e-32 4.36030909e-32 6.57763334e-32]] stress = [-1.72946517e-11 -1.72946517e-11 -1.25576246e-11 -1.49485916e-47 -6.92854760e-48 -1.66076944e-27] energy per atom = -10.639424289562127 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0