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_HuangDongLiu_2018_Si__MO_050147023220_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 15:39:55 -18.492541 0.281473 BFGS: 1 15:39:55 -18.496445 0.194434 BFGS: 2 15:39:55 -18.498497 0.175791 BFGS: 3 15:39:55 -18.501219 0.123293 BFGS: 4 15:39:55 -18.502109 0.054198 BFGS: 5 15:39:55 -18.502238 0.035132 BFGS: 6 15:39:55 -18.502261 0.025762 BFGS: 7 15:39:55 -18.502302 0.021518 BFGS: 8 15:39:55 -18.502341 0.021426 BFGS: 9 15:39:55 -18.502361 0.009805 BFGS: 10 15:39:55 -18.502364 0.001739 BFGS: 11 15:39:55 -18.502364 0.000172 BFGS: 12 15:39:55 -18.502364 0.000009 BFGS: 13 15:39:55 -18.502364 0.000000 BFGS: 14 15:39:55 -18.502364 0.000000 Minimization converged after 14 steps. Maximum force component: 7.1711677947835375e-09 eV/Angstrom Maximum stress component: 2.667437883375437e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.5638694 ] [0.66666666 0.33333334 0.0638694 ] [0.66666666 0.33333334 0.4361306 ] [0.33333333 0.66666667 0.9361306 ]] cellpar = Cell([[3.8224936588950387, -7.673387147924394e-18, -2.4029866330375747e-38], [-1.9112468294475193, 3.3103766144080295, -7.881808925782393e-38], [2.7799300695033897e-37, 7.574616664649597e-36, 6.340436792626082]]) forces = [[ 3.14105813e-31 3.26428337e-31 -7.17116779e-09] [-1.00513860e-30 8.70475564e-31 -7.17116779e-09] [-8.16675115e-31 5.44047228e-31 7.17116779e-09] [ 3.44905192e-46 -8.70475564e-31 7.17116779e-09]] stress = [ 9.00427140e-11 9.00427140e-11 -2.66743788e-10 -4.30650844e-33 -6.78099220e-34 -2.83400470e-26] energy per atom = -4.625591054254205 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0