element(s): ['C'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5124', '1.6642254', '0.062750617'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0.06275062]] spacegroup = 194 cell = [[2.5124, 0, 0], [-1.2562, 2.175802224468, 0], [0, 0, 4.1812]] ========================================= Step Time Energy fmax BFGS: 0 14:14:55 -29.434120 2.2941 BFGS: 1 14:14:55 -28.592221 16.0882 BFGS: 2 14:14:55 -29.464928 0.6473 BFGS: 3 14:14:55 -29.469441 0.4666 BFGS: 4 14:14:55 -29.477698 0.4788 BFGS: 5 14:14:55 -29.479439 0.3087 BFGS: 6 14:14:55 -29.479985 0.0317 BFGS: 7 14:14:55 -29.479993 0.0084 BFGS: 8 14:14:55 -29.479996 0.0078 BFGS: 9 14:14:55 -29.479999 0.0092 BFGS: 10 14:14:55 -29.480000 0.0037 BFGS: 11 14:14:55 -29.480000 0.0004 BFGS: 12 14:14:55 -29.480000 0.0000 BFGS: 13 14:14:55 -29.480000 0.0000 BFGS: 14 14:14:55 -29.480000 0.0000 BFGS: 15 14:14:55 -29.480000 0.0000 Minimization converged after 15 steps. Maximum force component: 1.1331899862909722e-09 eV/Angstrom Maximum stress component: 8.831568723811837e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.33333333 0.66666667 0.0625 ] [0.66666666 0.33333334 0.5625 ] [0.66666666 0.33333334 0.9375 ] [0.33333333 0.66666667 0.4375 ]] cellpar = Cell([[2.5222498870917054, 1.3126822661509288e-18, 1.928158048949947e-36], [-1.2611249435458527, 2.184332476913849, 1.2495392886787098e-36], [4.884808081136738e-35, 3.977253870256568e-35, 4.118816818090139]]) forces = [[ 1.65808694e-31 1.43594541e-30 -1.13318999e-09] [ 3.31617388e-30 1.14875633e-30 -1.13318999e-09] [-2.15551302e-30 3.15907991e-30 1.13318999e-09] [-6.63234776e-31 -1.14875633e-30 1.13318999e-09]] stress = [ 5.18103041e-11 5.18103041e-11 -8.83156872e-11 1.66768627e-44 -2.53115412e-32 4.68657148e-27] energy per atom = -7.369999999995965 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0