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
==============================================================================
==============================================================================