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_2006A_AlNiCo__MO_122703700223_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 15:39:28 -7.592908 2.172424 BFGS: 1 15:39:28 -7.666631 1.093236 BFGS: 2 15:39:28 -7.705972 0.626678 BFGS: 3 15:39:28 -7.767015 0.817188 BFGS: 4 15:39:28 -7.865266 0.848589 BFGS: 5 15:39:28 -7.918712 0.285486 BFGS: 6 15:39:28 -7.921328 0.308331 BFGS: 7 15:39:28 -7.936995 0.234987 BFGS: 8 15:39:28 -7.939828 0.099999 BFGS: 9 15:39:28 -7.940678 0.016916 BFGS: 10 15:39:28 -7.940697 0.008556 BFGS: 11 15:39:28 -7.940702 0.000562 BFGS: 12 15:39:28 -7.940703 0.000134 BFGS: 13 15:39:28 -7.940703 0.000004 BFGS: 14 15:39:28 -7.940703 0.000000 BFGS: 15 15:39:28 -7.940703 0.000000 Minimization converged after 15 steps. Maximum force component: 4.6359020065765743e-32 eV/Angstrom Maximum stress component: 3.7976081539343e-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([[2.735338571048051, -1.3076254318394188e-17, -4.8577598528155925e-36], [-1.3676692855240256, 2.3688726904790394, 1.8729163216096877e-36], [3.544835152070421e-36, 9.584883073809138e-35, 4.224110356103339]]) forces = [[ 4.63590201e-32 -4.13646978e-32 -8.67769666e-33] [-4.63590201e-32 4.13646978e-32 8.67769666e-33]] stress = [-3.79760815e-11 -3.79760815e-11 1.65535568e-11 1.15482123e-34 2.00020904e-34 -2.67796218e-27] energy per atom = -3.9703512668929593 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0