element(s): ['Si'] 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: ['3.8496', '1.6527431', '0.56294015'] model name: MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.56294015]] spacegroup = 194 cell = [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]] ========================================= Step Time Energy fmax BFGS: 0 15:32:25 -18.400414 1.4613 BFGS: 1 15:32:25 -18.468034 0.3903 BFGS: 2 15:32:25 -18.472545 0.3227 BFGS: 3 15:32:25 -18.482208 0.0874 BFGS: 4 15:32:25 -18.482393 0.0816 BFGS: 5 15:32:25 -18.482598 0.0523 BFGS: 6 15:32:25 -18.482687 0.0214 BFGS: 7 15:32:25 -18.482718 0.0097 BFGS: 8 15:32:25 -18.482722 0.0023 BFGS: 9 15:32:25 -18.482722 0.0002 BFGS: 10 15:32:25 -18.482723 0.0000 BFGS: 11 15:32:25 -18.482723 0.0000 BFGS: 12 15:32:25 -18.482723 0.0000 BFGS: 13 15:32:25 -18.482723 0.0000 BFGS: 14 15:32:25 -18.482723 0.0000 Minimization converged after 14 steps. Maximum force component: 4.91979301915635e-10 eV/Angstrom Maximum stress component: 5.1741491234429223e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.5661897 ] [0.66666666 0.33333334 0.0661897 ] [0.66666666 0.33333334 0.4338103 ] [0.33333333 0.66666667 0.9338103 ]] cellpar = Cell([[3.8032828128303615, 1.782228128918885e-18, 9.797166129884181e-37], [-1.9016414064151808, 3.2937395336878272, -1.2072809767085681e-36], [-6.389877650862402e-37, -3.0509474636686556e-36, 6.376384215554442]]) forces = [[ 4.06285360e-31 -1.62393897e-31 4.91979302e-10] [-3.12527200e-31 -1.08262598e-31 4.91979302e-10] [-5.31296240e-31 1.62393897e-31 -4.91979302e-10] [-3.12527200e-31 3.24787794e-31 -4.91979302e-10]] stress = [-1.66835543e-11 -1.66835543e-11 5.17414912e-11 -7.82520035e-34 1.35536446e-33 3.65989484e-27] energy per atom = -4.620680625847265 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0