Element = Lattice = Model = Element: Al
Lattice: hcp
Model: EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000
Computed model cutoff of 5.5552132554352385 Angstroms
Computed isolated atomic energy of 0.0 eV for species Al

==============================================================================
==============================================================================
 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))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


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: -12.791398
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.7281587332487134, total energy = -12.79139773463046

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: -12.791398
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.7281586963683377, total energy = -12.791397734630474

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: -12.791398
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.7281586842378607, total energy = -12.79139773463049

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: -12.791398
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.7281587226316333, total energy = -12.791397734630495

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: -12.791398
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.728158661723139, total energy = -12.791397734630433

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: -12.791398
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.72815868407488, total energy = -12.791397734630475

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: -12.791398
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.728158755600453, total energy = -12.791397734630403

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: -12.791398
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.728158703446387, total energy = -12.791397734630493

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: -12.791398
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.7281587047036737, total energy = -12.79139773463044

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: -12.791398
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.7281586840748786, total energy = -12.791397734630484

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: -12.791398
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.728158709034324, total energy = -12.79139773463047

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: -12.791398
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.728158682078355, total energy = -12.791397734630458

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: -12.791398
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.72815873324871, total energy = -12.791397734630449

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: -12.791398
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.728158717509359, total energy = -12.791397734630477

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: -12.791398
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.728158696368336, total energy = -12.791397734630465

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: -12.791398
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.7281586734578003, total energy = -12.7913977346305

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: -12.791398
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.7281586840748773, total energy = -12.791397734630493

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: -12.791398
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.728158703353254, total energy = -12.791397734630447

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: -12.791398
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.7281587226316333, total energy = -12.79139773463048

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: -12.791398
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.7281587179750177, total energy = -12.791397734630458

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: -12.791398
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.728158664703368, total energy = -12.791397734630431

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: -12.791398
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.7281587069854165, total energy = -12.791397734630472

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: -12.791398
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.7281586840748764, total energy = -12.791397734630488

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: -12.791398
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.7281586984172463, total energy = -12.791397734630467

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: -12.791398
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.728158712014552, total energy = -12.791397734630484

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: -12.791398
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.728158702503422, total energy = -12.791397734630472

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: -12.791398
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.7281587034463897, total energy = -12.791397734630477

Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.875 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -12.791398
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.7281587052857503, total energy = -12.791397734630467

Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -12.791398
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.7281587343662923, total energy = -12.791397734630422

Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -12.791398
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.728158684074877, total energy = -12.791397734630488

Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -12.791398
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.728158710178106, total energy = -12.791397734630467

Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -12.791398
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.7281586926430426, total energy = -12.791397734630497

Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -12.791398
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.7281587004108587, total energy = -12.791397734630468

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.72815867] Angstroms and c = 3.5640515665705834 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.794135
         Iterations: 75
         Function evaluations: 154
Results for this minimization:
  a = 2.7416728685589815, c = 4.413977843853025, total energy = -12.794135231314268

Attempting to perform relaxation using initial lattice constant guess of a = [2.72815867] Angstroms and c = 3.786804789481245 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.794135
         Iterations: 68
         Function evaluations: 148
Results for this minimization:
  a = 2.741672902641511, c = 4.41397781522641, total energy = -12.794135231314286

Attempting to perform relaxation using initial lattice constant guess of a = [2.72815867] Angstroms and c = 4.009558012391906 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.794135
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 2.7416728911125285, c = 4.413977815512636, total energy = -12.794135231314279

Attempting to perform relaxation using initial lattice constant guess of a = [2.72815867] Angstroms and c = 4.232311235302568 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.794135
         Iterations: 65
         Function evaluations: 144
Results for this minimization:
  a = 2.7416729467581638, c = 4.413977760986776, total energy = -12.794135231314261

Attempting to perform relaxation using initial lattice constant guess of a = [2.72815867] Angstroms and c = 4.455064458213229 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.794135
         Iterations: 72
         Function evaluations: 146
Results for this minimization:
  a = 2.7416728849504053, c = 4.4139778531520015, total energy = -12.794135231314268

Attempting to perform relaxation using initial lattice constant guess of a = [2.72815867] Angstroms and c = 4.677817681123891 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.794135
         Iterations: 64
         Function evaluations: 142
Results for this minimization:
  a = 2.7416729205606165, c = 4.413977814858665, total energy = -12.794135231314264

Attempting to perform relaxation using initial lattice constant guess of a = [2.72815867] Angstroms and c = 4.900570904034552 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.794135
         Iterations: 71
         Function evaluations: 150
Results for this minimization:
  a = 2.7416728981044862, c = 4.413977806873299, total energy = -12.794135231314279

Attempting to perform relaxation using initial lattice constant guess of a = [2.72815867] Angstroms and c = 5.123324126945214 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.794135
         Iterations: 77
         Function evaluations: 157
Results for this minimization:
  a = 2.741672909590712, c = 4.413977794713558, total energy = -12.794135231314268

Attempting to perform relaxation using initial lattice constant guess of a = [2.72815867] Angstroms and c = 5.346077349855875 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -12.794135
         Iterations: 73
         Function evaluations: 161
Results for this minimization:
  a = 2.741672878233688, c = 4.413977924486675, total energy = -12.794135231314257

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

 Final lattice Constants:
   a = 2.741672902641511 Angstroms, c = 4.41397781522641 Angstroms, c/a = 1.609958

 Total energy: -12.794135231314286 eV

 Cohesive energy: -3.1985338078285714 eV/atom

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