Element = Lattice = Model = Element: Pt Lattice: hcp Model: MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_001 Computed model cutoff of 4.79999999620023 Angstroms Computed isolated atomic energy of 0.0 eV for species Pt ============================================================================== ============================================================================== Starting optimization to find optimum lattice constant 'a' with c/a fixed to sqrt(8/3) ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.7711560992524076, total energy = -22.987560187912777 Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.7711561083793637, total energy = -22.98756018791277 Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.771156094968319, total energy = -22.98756018791277 Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.7711560986936163, total energy = -22.987560187912777 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.7711561083793663, total energy = -22.98756018791277 Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.771156105771663, total energy = -22.98756018791277 Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.7711560957133767, total energy = -22.98756018791278 Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.7711560914758593, total energy = -22.987560187912777 Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.77115609655157, total energy = -22.98756018791278 Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.771156100183726, total energy = -22.98756018791278 Attempting to perform relaxation using initial lattice constant guess of a = 2.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.7711560949683194, total energy = -22.987560187912774 Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.7711561042815434, total energy = -22.987560187912774 Attempting to perform relaxation using initial lattice constant guess of a = 2.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.7711560977622867, total energy = -22.987560187912774 Attempting to perform relaxation using initial lattice constant guess of a = 2.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.77115609832108, total energy = -22.98756018791277 Attempting to perform relaxation using initial lattice constant guess of a = 2.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.771156102791428, total energy = -22.987560187912784 Attempting to perform relaxation using initial lattice constant guess of a = 2.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.7711560996249305, total energy = -22.98756018791278 Attempting to perform relaxation using initial lattice constant guess of a = 3.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.7711560992989677, total energy = -22.98756018791278 Attempting to perform relaxation using initial lattice constant guess of a = 3.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.771156094968319, total energy = -22.987560187912774 Attempting to perform relaxation using initial lattice constant guess of a = 3.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.7711560912430286, total energy = -22.987560187912766 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.771156100259395, total energy = -22.987560187912777 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.771156095713376, total energy = -22.987560187912777 Attempting to perform relaxation using initial lattice constant guess of a = 3.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.7711560931056725, total energy = -22.987560187912774 Attempting to perform relaxation using initial lattice constant guess of a = 3.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.7711560977622867, total energy = -22.987560187912774 Attempting to perform relaxation using initial lattice constant guess of a = 3.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.7711561074480384, total energy = -22.987560187912777 Attempting to perform relaxation using initial lattice constant guess of a = 4.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.7711561005562535, total energy = -22.987560187912774 Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.771156102023089, total energy = -22.987560187912774 Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.7711561001837226, total energy = -22.987560187912777 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.771156096365303, total energy = -22.987560187912774 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.771156098321076, total energy = -22.98756018791278 Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.771156098879873, total energy = -22.98756018791278 Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.77115610096371, total energy = -22.98756018791278 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -22.987560 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.7711561106145357, total energy = -22.987560187912774 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 3.6202231730339256 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 76 Function evaluations: 158 Results for this minimization: a = 2.7597257885939763, c = 4.563361435322297, total energy = -22.990718749662296 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 3.846487121348546 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 73 Function evaluations: 155 Results for this minimization: a = 2.759725764922962, c = 4.563361469867676, total energy = -22.9907187496623 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 4.072751069663166 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 70 Function evaluations: 152 Results for this minimization: a = 2.759725792189696, c = 4.563361416992457, total energy = -22.9907187496623 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 4.299015017977787 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 66 Function evaluations: 147 Results for this minimization: a = 2.7597257960435684, c = 4.56336142836332, total energy = -22.9907187496623 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 4.525278966292408 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 65 Function evaluations: 141 Results for this minimization: a = 2.7597257844645737, c = 4.563361482326611, total energy = -22.990718749662296 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 4.751542914607028 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 74 Function evaluations: 159 Results for this minimization: a = 2.7597257796252266, c = 4.563361464893603, total energy = -22.990718749662303 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 4.977806862921648 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 78 Function evaluations: 159 Results for this minimization: a = 2.7597257764628553, c = 4.563361477966636, total energy = -22.990718749662303 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 5.204070811236269 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 72 Function evaluations: 158 Results for this minimization: a = 2.7597257853258785, c = 4.563361440438637, total energy = -22.990718749662303 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 5.43033475955089 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 78 Function evaluations: 164 Results for this minimization: a = 2.7597257765956327, c = 4.5633614670061675, total energy = -22.990718749662303 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.7597257796252266 Angstroms, c = 4.563361464893603 Angstroms, c/a = 1.653556 Total energy: -22.990718749662303 eV Cohesive energy: -5.747679687415576 eV/atom ============================================================================== ==============================================================================