Element = Lattice = Model = Element: Ti
Lattice: hcp
Model: Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
Computed model cutoff of 3.8837999892234825 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ti

==============================================================================
==============================================================================
 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: -19.474511
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.902322202920917, total energy = -19.474510679663535

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: -19.474511
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.9023222136311224, total energy = -19.474510679663524

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: -19.474511
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 2.9023222187533975, total energy = -19.47451067966352

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: -19.474511
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.9023221977055145, total energy = -19.474510679663528

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: -19.474511
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.9023222091607783, total energy = -19.474510679663524

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: -19.474511
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9023221902549277, total energy = -19.474510679663528

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: -19.474511
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.902322201989592, total energy = -19.47451067966353

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: -19.474511
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.9023222122341394, total energy = -19.474510679663524

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: -19.474511
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.9023221937939545, total energy = -19.474510679663524

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: -19.474511
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.902322202362122, total energy = -19.474510679663524

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: -19.474511
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.902322204830125, total energy = -19.474510679663524

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: -19.474511
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 2.9023222029209124, total energy = -19.474510679663524

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: -19.474511
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.902322195004672, total energy = -19.47451067966353

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: -19.474511
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.902322194492445, total energy = -19.474510679663524

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: -19.474511
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.9023222061572604, total energy = -19.47451067966353

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: -19.474511
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.902322198689217, total energy = -19.474510679663535

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: -19.474511
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.902322199940681, total energy = -19.474510679663524

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: -19.474511
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.9023222067189636, total energy = -19.474510679663528

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: -19.474511
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.9023221999406807, total energy = -19.474510679663535

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: -19.474511
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.9023222178220736, total energy = -19.474510679663517

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: -19.474511
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.902322216168977, total energy = -19.47451067966352

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: -19.474511
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.90232219842146, total energy = -19.47451067966353

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: -19.474511
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.902322206646204, total energy = -19.474510679663524

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: -19.474511
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.9023221928626275, total energy = -19.47451067966353

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: -19.474511
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.902322201244531, total energy = -19.474510679663528

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 3.791577848696887 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.480151
         Iterations: 76
         Function evaluations: 155
Results for this minimization:
  a = 2.919966896703441, c = 4.682392136702135, total energy = -19.48015050828888

Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 4.028551464240443 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.480151
         Iterations: 70
         Function evaluations: 148
Results for this minimization:
  a = 2.9199668953769526, c = 4.68239211891352, total energy = -19.48015050828888

Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 4.265525079783998 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.480151
         Iterations: 65
         Function evaluations: 145
Results for this minimization:
  a = 2.919966896680183, c = 4.682392111400619, total energy = -19.48015050828888

Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 4.502498695327554 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.480151
         Iterations: 64
         Function evaluations: 140
Results for this minimization:
  a = 2.9199668797383302, c = 4.682392164809381, total energy = -19.480150508288872

Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 4.739472310871109 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.480151
         Iterations: 68
         Function evaluations: 148
Results for this minimization:
  a = 2.919966890052618, c = 4.682392066310341, total energy = -19.48015050828887

Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 4.976445926414665 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.480151
         Iterations: 68
         Function evaluations: 149
Results for this minimization:
  a = 2.9199668975539685, c = 4.682392156401068, total energy = -19.480150508288876

Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 5.2134195419582205 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.480151
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 2.919966914334642, c = 4.682392133720057, total energy = -19.480150508288876

Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 5.450393157501776 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.480151
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 2.919966902687456, c = 4.682392117609117, total energy = -19.480150508288876

Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 5.687366773045332 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.480151
         Iterations: 71
         Function evaluations: 155
Results for this minimization:
  a = 2.9199669151827545, c = 4.682392094738859, total energy = -19.480150508288876

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

 Final lattice Constants:
   a = 2.919966896703441 Angstroms, c = 4.682392136702135 Angstroms, c/a = 1.603577

 Total energy: -19.48015050828888 eV

 Cohesive energy: -4.87003762707222 eV/atom

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