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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== 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 15:37:57 -18.497339 0.970483 BFGS: 1 15:37:57 -18.471189 1.979713 BFGS: 2 15:37:58 -18.510613 0.339532 BFGS: 3 15:37:58 -18.512610 0.293919 BFGS: 4 15:37:58 -18.519375 0.042931 BFGS: 5 15:37:58 -18.519469 0.040465 BFGS: 6 15:37:58 -18.519717 0.060453 BFGS: 7 15:37:58 -18.519915 0.051784 BFGS: 8 15:37:58 -18.519991 0.018749 BFGS: 9 15:37:58 -18.519999 0.002758 BFGS: 10 15:37:58 -18.520000 0.000123 BFGS: 11 15:37:58 -18.520000 0.000013 BFGS: 12 15:37:58 -18.520000 0.000000 BFGS: 13 15:37:58 -18.520000 0.000000 Minimization converged after 13 steps. Maximum force component: 4.25313972929331e-09 eV/Angstrom Maximum stress component: 2.0372953315206652e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.5625 ] [0.66666666 0.33333334 0.0625 ] [0.66666666 0.33333334 0.4375 ] [0.33333333 0.66666667 0.9375 ]] cellpar = Cell([[3.8395898110323405, 2.589089818875586e-18, 1.0235108702902981e-35], [-1.9197949055161703, 3.3251823164658987, 9.936552573201757e-36], [-5.2180237695009484e-36, -1.225913570890021e-35, 6.27002390604241]]) forces = [[ 3.15510656e-30 -1.96732975e-30 -4.25313973e-09] [-1.51445115e-30 8.74368777e-31 -4.25313973e-09] [-2.14547246e-30 2.18592194e-31 4.25313973e-09] [ 1.51445115e-30 -8.74368777e-31 4.25313973e-09]] stress = [-3.72456291e-11 -3.72456291e-11 -2.03729533e-10 -1.57653833e-32 -5.46128896e-33 3.64483268e-28] energy per atom = -4.629999933956426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0