Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000
Computed model cutoff of 4.09999999832366 Angstroms
Computed isolated atomic energy of 0.0 eV for species Fe

==============================================================================
==============================================================================
 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: -17.043588
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5480007171630894, total energy = -17.043588391689465

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: -17.043588
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.548000720515847, total energy = -17.043588391689468

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: -17.043588
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.548000722192228, total energy = -17.04358839168946

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: -17.043588
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5480007253587296, total energy = -17.04358839168946

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: -17.043588
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5480007350444813, total energy = -17.04358839168946

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: -17.043588
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.548000732436778, total energy = -17.04358839168946

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: -17.043588
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5480007279664276, total energy = -17.04358839168946

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: -17.043588
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.548000729177147, total energy = -17.04358839168946

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: -17.043588
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5480007238686104, total energy = -17.04358839168946

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: -17.043588
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.548000724613667, total energy = -17.043588391689457

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: -17.043588
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.5480007305741315, total energy = -17.04358839168946

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: -17.043588
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.5480007215868676, total energy = -17.04358839168946

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: -17.043588
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5480007248697802, total energy = -17.043588391689465

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: -17.043588
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.548000729840714, total energy = -17.043588391689465

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: -17.043588
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.548000733554363, total energy = -17.043588391689457

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: -17.043588
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.548000729695195, total energy = -17.04358839168946

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: -17.043588
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5480007238686073, total energy = -17.04358839168946

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: -17.043588
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.5480007176520303, total energy = -17.043588391689457

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: -17.043588
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5480007179081436, total energy = -17.04358839168946

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: -17.043588
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.5480007238686073, total energy = -17.04358839168946

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: -17.043588
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.548000741004943, total energy = -17.04358839168945

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: -17.043588
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.548000727430914, total energy = -17.043588391689465

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: -17.043588
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.548000730224885, total energy = -17.043588391689454

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: -17.043588
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.5480007287056607, total energy = -17.04358839168946

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: -17.043588
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5480007290840136, total energy = -17.04358839168946

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: -17.043588
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.5480007263831803, total energy = -17.043588391689457

==============================================================================
==============================================================================
 Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================


Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 3.328694202404115 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.045285
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 2.5569073985270725, c = 4.132067200384837, total energy = -17.04528457143929

Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 3.536737590054372 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.045285
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 2.556907420608391, c = 4.13206719819121, total energy = -17.045284571439282

Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 3.7447809777046293 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.045285
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 2.556907412206147, c = 4.132067178574564, total energy = -17.045284571439282

Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 3.9528243653548865 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.045285
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 2.5569074022829197, c = 4.132067198492668, total energy = -17.04528457143929

Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 4.160867753005144 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.045285
         Iterations: 63
         Function evaluations: 135
Results for this minimization:
  a = 2.556907397748869, c = 4.132067195170638, total energy = -17.04528457143929

Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 4.368911140655401 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.045285
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 2.5569073932990745, c = 4.132067244525491, total energy = -17.045284571439286

Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 4.576954528305658 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.045285
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 2.556907394755528, c = 4.132067212683318, total energy = -17.045284571439286

Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 4.784997915955915 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.045285
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 2.556907399824956, c = 4.132067208188296, total energy = -17.045284571439282

Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 4.993041303606173 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.045285
         Iterations: 70
         Function evaluations: 151
Results for this minimization:
  a = 2.556907409098532, c = 4.132067217956547, total energy = -17.045284571439286

==============================================================================
==============================================================================
 Finished with optimization
==============================================================================
==============================================================================

 Final lattice Constants:
   a = 2.5569073985270725 Angstroms, c = 4.132067200384837 Angstroms, c/a = 1.616041

 Total energy: -17.04528457143929 eV

 Cohesive energy: -4.261321142859822 eV/atom

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