Element = Lattice = Model = Element: B
Lattice: hcp
Model: Tersoff_LAMMPS_DawLawsonBauschlicher_2011pot2_ZrB__MO_728716510644_000
Computed model cutoff of 2.4999999929592334 Angstroms
Computed isolated atomic energy of 0.0 eV for species B

==============================================================================
==============================================================================
 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: -24.155392
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 1.9731678606010994, total energy = -24.15539231478792

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: -24.155392
         Iterations: 37
         Function evaluations: 76
Results for this minimization:
  a = 1.9731678597629074, total energy = -24.155392314787925

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: -24.155392
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 1.9731678664684296, total energy = -24.155392314787907

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: -24.155392
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 1.9731678581447367, total energy = -24.155392314787917

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: -24.155392
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 1.9731678485870372, total energy = -24.155392314787907

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: -24.155392
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 1.973167858691887, total energy = -24.155392314787917

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: -24.155392
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 1.9731678566895425, total energy = -24.155392314787917

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: -24.155392
         Iterations: 31
         Function evaluations: 68
Results for this minimization:
  a = 1.9731678552052472, total energy = -24.155392314787917

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: -24.155392
         Iterations: 31
         Function evaluations: 66
Results for this minimization:
  a = 1.9731678638607262, total energy = -24.15539231478792

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: -24.155392
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 1.973167870158795, total energy = -24.155392314787917

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: -24.155392
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 1.9731678589247166, total energy = -24.155392314787914

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: -24.155392
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 1.9731678588548678, total energy = -24.155392314787914

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: -24.155392
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 1.9731678646057844, total energy = -24.155392314787917

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: -24.155392
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 1.9731678645126518, total energy = -24.155392314787917

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 2.75, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 2.875, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 3.0, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 3.125, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 3.25, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 3.375, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 3.5, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [1.97316786] Angstroms and c = 2.5777356977486283 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.155392
         Iterations: 74
         Function evaluations: 156
Results for this minimization:
  a = 1.9731678685453713, c = 3.2221696250119805, total energy = -24.15539231478792

Attempting to perform relaxation using initial lattice constant guess of a = [1.97316786] Angstroms and c = 2.7388441788579176 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.155392
         Iterations: 70
         Function evaluations: 151
Results for this minimization:
  a = 1.973167865189872, c = 3.2221696157907695, total energy = -24.15539231478792

Attempting to perform relaxation using initial lattice constant guess of a = [1.97316786] Angstroms and c = 2.899952659967207 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.155392
         Iterations: 71
         Function evaluations: 146
Results for this minimization:
  a = 1.9731678634250835, c = 3.222169655523454, total energy = -24.155392314787917

Attempting to perform relaxation using initial lattice constant guess of a = [1.97316786] Angstroms and c = 3.0610611410764963 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.155392
         Iterations: 65
         Function evaluations: 140
Results for this minimization:
  a = 1.9731678609072518, c = 3.2221696159751847, total energy = -24.155392314787928

Attempting to perform relaxation using initial lattice constant guess of a = [1.97316786] Angstroms and c = 3.2221696221857856 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.155392
         Iterations: 59
         Function evaluations: 133
Results for this minimization:
  a = 1.97316786457714, c = 3.222169636888707, total energy = -24.155392314787917

Attempting to perform relaxation using initial lattice constant guess of a = [1.97316786] Angstroms and c = 3.383278103295075 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.155392
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 1.973167874290043, c = 3.2221696241924977, total energy = -24.155392314787925

Attempting to perform relaxation using initial lattice constant guess of a = [1.97316786] Angstroms and c = 3.5443865844043643 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.155392
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 1.9731678607652308, c = 3.222169659051384, total energy = -24.155392314787928

Attempting to perform relaxation using initial lattice constant guess of a = [1.97316786] Angstroms and c = 3.7054950655136536 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.155392
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 1.9731678693016117, c = 3.2221696082156397, total energy = -24.155392314787917

Attempting to perform relaxation using initial lattice constant guess of a = [1.97316786] Angstroms and c = 3.866603546622943 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.155392
         Iterations: 68
         Function evaluations: 148
Results for this minimization:
  a = 1.9731678688782868, c = 3.2221696430239106, total energy = -24.155392314787914

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

 Final lattice Constants:
   a = 1.9731678609072518 Angstroms, c = 3.2221696159751847 Angstroms, c/a = 1.632993

 Total energy: -24.155392314787928 eV

 Cohesive energy: -6.038848078696982 eV/atom

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