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: EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_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 14:50:22 -1.393031 14.9050 BFGS: 1 14:50:22 -1.958821 12.5015 BFGS: 2 14:50:22 -2.854013 9.5283 BFGS: 3 14:50:23 -3.708415 5.8277 BFGS: 4 14:50:23 -4.204637 3.1548 BFGS: 5 14:50:23 -4.401590 2.3595 BFGS: 6 14:50:23 -4.505593 1.7842 BFGS: 7 14:50:23 -4.571503 1.0875 BFGS: 8 14:50:23 -4.603838 0.6558 BFGS: 9 14:50:23 -4.612991 0.5183 BFGS: 10 14:50:23 -4.624373 0.1498 BFGS: 11 14:50:23 -4.625090 0.0587 BFGS: 12 14:50:23 -4.625118 0.0481 BFGS: 13 14:50:23 -4.625167 0.0002 BFGS: 14 14:50:23 -4.625167 0.0000 BFGS: 15 14:50:23 -4.625167 0.0000 BFGS: 16 14:50:23 -4.625167 0.0000 Minimization converged after 16 steps. Maximum force component: 1.1896879549934689e-31 eV/Angstrom Maximum stress component: 7.222285354411264e-12 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([[2.786262192571241, 1.2837418228608872e-17, -1.7190078125224701e-35], [-1.3931310962856205, 2.412973840370825, -1.6735855614125793e-35], [-7.54571185274281e-35, -5.21180347834906e-34, 4.586589396040712]]) forces = [[ 4.57911107e-32 1.18968795e-31 -1.53142163e-66] [-9.15822215e-32 3.96562652e-32 1.48721014e-67]] stress = [2.91544109e-13 2.91544109e-13 7.22228535e-12 1.29934588e-33 3.21504725e-34 9.02380425e-29] energy per atom = 0.04613947010631936 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0