Element = Lattice = Model = Element: Ta
Lattice: hcp
Model: SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000
Computed model cutoff of 4.49879988152537 Angstroms
Computed isolated atomic energy of 8.04332444802955 eV for species Ta

==============================================================================
==============================================================================
 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: -31.668365
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.0162168204784447, total energy = -31.66836496903007

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: -31.668365
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.016216818988323, total energy = -31.668364969030065

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: -31.668365
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.016216818243265, total energy = -31.66836496903007

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: -31.668365
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.016216798592366, total energy = -31.668364969030065

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: -31.668365
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.016216809488836, total energy = -31.668364969030065

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: -31.668365
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.016216825693848, total energy = -31.668364969030062

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: -31.668365
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.0162168040871618, total energy = -31.668364969030073

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: -31.668365
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.0162168173119426, total energy = -31.66836496903007

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: -31.668365
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.0162168025970493, total energy = -31.668364969030065

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: -31.668365
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.0162168127542834, total energy = -31.668364969030065

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: -31.668365
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.016216812282801, total energy = -31.66836496903007

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: -31.668365
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.016216814378276, total energy = -31.66836496903007

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: -31.668365
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.016216818243265, total energy = -31.668364969030065

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: -31.668365
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.0162168146402117, total energy = -31.66836496903007

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: -31.668365
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.016216813959182, total energy = -31.668364969030065

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: -31.668365
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 3.016216821223498, total energy = -31.66836496903007

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: -31.668365
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.0162168122828, total energy = -31.668364969030065

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: -31.668365
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.0162168109382037, total energy = -31.66836496903007

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: -31.668365
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.016216810559854, total energy = -31.66836496903007

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: -31.668365
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.016216827370226, total energy = -31.668364969030065

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: -31.668365
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.0162168119102715, total energy = -31.66836496903007

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: -31.668365
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.0162168096750968, total energy = -31.668364969030065

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: -31.668365
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.0162168103270233, total energy = -31.66836496903007

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: -31.668365
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.016216797291415, total energy = -31.668364969030065

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: -31.668365
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.0162168085575103, total energy = -31.668364969030065

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: -31.668365
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.016216813959182, total energy = -31.668364969030065

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: -31.668365
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.016216806322334, total energy = -31.668364969030065

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: -31.668365
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.0162168141105212, total energy = -31.66836496903007

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: -31.668365
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.0162168026436094, total energy = -31.668364969030065

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.0162168] Angstroms and c = 3.940369132598273 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.671841
         Iterations: 75
         Function evaluations: 156
Results for this minimization:
  a = 3.0008879029015345, c = 4.96609134127746, total energy = -31.671840984674635

Attempting to perform relaxation using initial lattice constant guess of a = [3.0162168] Angstroms and c = 4.186642203385665 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.671841
         Iterations: 71
         Function evaluations: 154
Results for this minimization:
  a = 3.0008879032996054, c = 4.966091311921273, total energy = -31.671840984674635

Attempting to perform relaxation using initial lattice constant guess of a = [3.0162168] Angstroms and c = 4.432915274173057 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.671841
         Iterations: 71
         Function evaluations: 154
Results for this minimization:
  a = 3.0008878927185956, c = 4.966091338014442, total energy = -31.671840984674635

Attempting to perform relaxation using initial lattice constant guess of a = [3.0162168] Angstroms and c = 4.6791883449604486 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.671841
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 3.000887890262616, c = 4.966091299382632, total energy = -31.67184098467463

Attempting to perform relaxation using initial lattice constant guess of a = [3.0162168] Angstroms and c = 4.92546141574784 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.671841
         Iterations: 67
         Function evaluations: 144
Results for this minimization:
  a = 3.0008878906033267, c = 4.9660913255448715, total energy = -31.67184098467463

Attempting to perform relaxation using initial lattice constant guess of a = [3.0162168] Angstroms and c = 5.171734486535232 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.671841
         Iterations: 71
         Function evaluations: 151
Results for this minimization:
  a = 3.000887900419491, c = 4.96609132029904, total energy = -31.671840984674635

Attempting to perform relaxation using initial lattice constant guess of a = [3.0162168] Angstroms and c = 5.418007557322625 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.671841
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 3.0008879071737633, c = 4.966091288488814, total energy = -31.67184098467463

Attempting to perform relaxation using initial lattice constant guess of a = [3.0162168] Angstroms and c = 5.664280628110016 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.671841
         Iterations: 75
         Function evaluations: 157
Results for this minimization:
  a = 3.0008878760980844, c = 4.966091334673341, total energy = -31.671840984674635

Attempting to perform relaxation using initial lattice constant guess of a = [3.0162168] Angstroms and c = 5.910553698897408 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.671841
         Iterations: 71
         Function evaluations: 150
Results for this minimization:
  a = 3.0008878831400017, c = 4.966091356260317, total energy = -31.671840984674635

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

 Final lattice Constants:
   a = 3.0008879029015345 Angstroms, c = 4.96609134127746 Angstroms, c/a = 1.654874

 Total energy: -31.671840984674635 eV

 Cohesive energy: -7.917960246168659 eV/atom

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