Element = Lattice = Model = Element: C
Lattice: hcp
Model: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000
Computed model cutoff of 2.4844766755402414 Angstroms
Computed isolated atomic energy of 0.0 eV for species C

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

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.0, total energy = nan

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

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.125, total energy = nan

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

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.2500000037252619, total energy = nan

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

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.443752098074492, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.500005726516246, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.6313501554774121, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.7807652287172462, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.89843677086958, total energy = -8.57977107248932

Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.9998045836459846, total energy = -2.788943134868307

Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 2.0187239586317443, total energy = -1.8698275147626104

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: -0.000044
         Iterations: 39
         Function evaluations: 110
Results for this minimization:
  a = 2.267577682173579, total energy = -4.4151281119781524e-05

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 2.49375, total energy = 0.0

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: -0.000000
         Iterations: 39
         Function evaluations: 106
Results for this minimization:
  a = 2.4374674250721, total energy = -3.2444475971574473e-11

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 2.625, total energy = 0.0

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 = [1.89843677] Angstroms and c = 2.480107412035976 = ([1.30639453] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.8991783931501656, c = 2.6033861886116605, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = [1.89843677] Angstroms and c = 2.6351141252882244 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -5.389747
         Iterations: 63
         Function evaluations: 217
Results for this minimization:
  a = 1.9462684965659165, c = 2.766355204888541, total energy = -5.389747370818309

Attempting to perform relaxation using initial lattice constant guess of a = [1.89843677] Angstroms and c = 2.790120838540473 = ([1.46969385] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.899189957500019, c = 2.9296274126388604, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = [1.89843677] Angstroms and c = 2.9451275517927216 = ([1.5513435] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.8985758165094084, c = 3.060099710747973, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = [1.89843677] Angstroms and c = 3.10013426504497 = ([1.63299316] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.8991783470286545, c = 3.100134265045111, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = [1.89843677] Angstroms and c = 3.2551409782972187 = ([1.71464282] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.8980653657377542, c = 3.255777980050877, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = [1.89843677] Angstroms and c = 3.4101476915494673 = ([1.79629248] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.850975985262951, c = 3.4954013038043263, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = [1.89843677] Angstroms and c = 3.565154404801716 = ([1.87794214] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.8980659819073522, c = 3.7444566047014103, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = [1.89843677] Angstroms and c = 3.7201611180539644 = ([1.95959179] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.8982502903718723, c = 3.9065370828402672, total energy = nan

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

 Final lattice Constants:
   a = [1.89843677] Angstroms, c = [3.10013427] Angstroms, c/a = 1.632993

 Total energy: -8.57977107248932 eV

 Cohesive energy: -2.14494276812233 eV/atom

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