element(s): ['C'] AFLOW prototype label: A_hP8_194_ef Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5188', '3.2978799', '0.092975226', '0.65554043'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.09297523] [0.33333333 0.66666667 0.65554043]] spacegroup = 194 cell = [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]] ========================================= Step Time Energy fmax BFGS: 0 15:49:05 -58.830715 1.043241 BFGS: 1 15:49:05 -58.885630 0.258888 BFGS: 2 15:49:05 -58.890873 0.181768 BFGS: 3 15:49:05 -58.894209 0.145768 BFGS: 4 15:49:05 -58.895712 0.120103 BFGS: 5 15:49:05 -58.898975 0.080043 BFGS: 6 15:49:05 -58.899625 0.037645 BFGS: 7 15:49:05 -58.899720 0.009728 BFGS: 8 15:49:05 -58.899723 0.007155 BFGS: 9 15:49:06 -58.899724 0.005488 BFGS: 10 15:49:06 -58.899727 0.003282 BFGS: 11 15:49:06 -58.899728 0.002334 BFGS: 12 15:49:06 -58.899729 0.000636 BFGS: 13 15:49:06 -58.899729 0.000091 BFGS: 14 15:49:06 -58.899729 0.000005 BFGS: 15 15:49:06 -58.899729 0.000000 BFGS: 16 15:49:06 -58.899729 0.000000 Minimization converged after 16 steps. Maximum force component: 4.329025853067048e-09 eV/Angstrom Maximum stress component: 5.965141960590555e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[7.29791051e-36 0.00000000e+00 9.14697852e-02] [0.00000000e+00 0.00000000e+00 5.91469785e-01] [0.00000000e+00 2.89848366e-35 9.08530215e-01] [4.35527210e-35 0.00000000e+00 4.08530215e-01] [3.33333333e-01 6.66666667e-01 6.57867765e-01] [6.66666667e-01 3.33333333e-01 1.57867765e-01] [6.66666667e-01 3.33333333e-01 3.42132235e-01] [3.33333333e-01 6.66666667e-01 8.42132235e-01]] cellpar = Cell([[2.5059274032260217, 8.157476755403404e-19, 1.7630099457687317e-37], [-1.2529637016130108, 2.1701967912333036, -7.55021838592647e-37], [-7.018395133923069e-38, 9.811563928754346e-36, 8.279469181908349]]) forces = [[ 5.66278900e-32 -9.80823826e-32 -3.07188835e-09] [-2.05919600e-31 1.42665284e-31 -3.07188835e-09] [-2.05919600e-31 1.06998963e-31 3.07188835e-09] [-4.11839200e-32 -3.56663209e-32 3.07188835e-09] [ 2.05919600e-32 3.56663209e-32 -4.32902585e-09] [ 9.78118100e-32 -2.67497407e-32 -4.32902585e-09] [ 6.17758800e-32 3.56663209e-32 4.32902585e-09] [-1.64735680e-31 5.13004747e-45 4.32902585e-09]] stress = [-4.51244909e-10 -4.51244909e-10 -5.96514196e-10 6.85991680e-34 -1.98028741e-33 1.93025569e-26] energy per atom = -7.362466117120923 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0