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 15:31:34 -18.492541 0.2815 BFGS: 1 15:31:34 -18.496445 0.1944 BFGS: 2 15:31:34 -18.498497 0.1758 BFGS: 3 15:31:34 -18.501219 0.1233 BFGS: 4 15:31:34 -18.502109 0.0542 BFGS: 5 15:31:34 -18.502238 0.0351 BFGS: 6 15:31:34 -18.502261 0.0258 BFGS: 7 15:31:34 -18.502302 0.0215 BFGS: 8 15:31:34 -18.502341 0.0214 BFGS: 9 15:31:34 -18.502361 0.0098 BFGS: 10 15:31:34 -18.502364 0.0017 BFGS: 11 15:31:34 -18.502364 0.0002 BFGS: 12 15:31:34 -18.502364 0.0000 BFGS: 13 15:31:34 -18.502364 0.0000 BFGS: 14 15:31:34 -18.502364 0.0000 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, -5.834642000670026e-18, 2.1097715711947348e-38], [-1.9112468294475193, 3.3103766144080295, 3.5328614013758652e-37], [4.561900591808351e-37, -2.0380562581191372e-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] [ 5.46449818e-46 -8.70475564e-31 7.17116779e-09]] stress = [ 9.00427140e-11 9.00427140e-11 -2.66743788e-10 7.38994763e-46 2.30807093e-46 -2.73251708e-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