Element = Lattice = Model = Element: W
Lattice: hcp
Model: Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000
Computed model cutoff of 4.403239911794697 Angstroms
Computed isolated atomic energy of 0.0 eV for species W

==============================================================================
==============================================================================
 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: -34.981644
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.776812888681893, total energy = -34.98164361442727

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: -34.981644
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.7768129014410077, total energy = -34.98164361442728

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: -34.981644
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.7768128905445337, total energy = -34.981643614427284

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: -34.981644
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.7768128944560955, total energy = -34.98164361442727

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: -34.981644
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.776812896132472, total energy = -34.98164361442728

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: -34.981644
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.7768129043746757, total energy = -34.98164361442729

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: -34.981644
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.776812902837992, total energy = -34.981643614427284

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: -34.981644
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.7768129017204046, total energy = -34.981643614427284

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: -34.981644
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.7768128887750225, total energy = -34.98164361442728

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: -34.981644
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.7768129009753473, total energy = -34.98164361442728

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: -34.981644
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.776812901441008, total energy = -34.98164361442728

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: -34.981644
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.776812895480542, total energy = -34.98164361442728

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: -34.981644
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.7768129017204046, total energy = -34.98164361442727

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: -34.981644
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.776812896970659, total energy = -34.981643614427284

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: -34.981644
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.7768128934316336, total energy = -34.98164361442728

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: -34.981644
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.776812902465462, total energy = -34.98164361442727

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: -34.981644
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 2.776812889426946, total energy = -34.98164361442728

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: -34.981644
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.7768129113246687, total energy = -34.98164361442728

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: -34.981644
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.7768129037693132, total energy = -34.98164361442729

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: -34.981644
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.776812905474798, total energy = -34.981643614427284

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: -34.981644
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.776812905445694, total energy = -34.98164361442727

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: -34.981644
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.7768129052128625, total energy = -34.98164361442728

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: -34.981644
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.776812896481715, total energy = -34.98164361442728

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: -34.981644
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.7768129121512146, total energy = -34.98164361442727

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: -34.981644
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.776812886446713, total energy = -34.98164361442728

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: -34.981644
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.7768129065574625, total energy = -34.98164361442729

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: -34.981644
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.776812897808847, total energy = -34.98164361442728

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: -34.981644
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.776812893222086, total energy = -34.98164361442727

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: -34.981644
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.7768128955736717, total energy = -34.98164361442728

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 3.6276131876766584 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 2.7768129169205427, c = 4.534516444194369, total energy = -34.98164361442728

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 3.8543390119064496 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 2.776812889481832, c = 4.534516480675904, total energy = -34.98164361442728

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 4.081064836136241 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 76
         Function evaluations: 151
Results for this minimization:
  a = 2.7768129059389173, c = 4.5345164781799605, total energy = -34.98164361442728

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 4.307790660366032 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 65
         Function evaluations: 139
Results for this minimization:
  a = 2.7768128843614246, c = 4.534516496693314, total energy = -34.98164361442728

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 4.534516484595823 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 64
         Function evaluations: 140
Results for this minimization:
  a = 2.776812903489061, c = 4.534516479580023, total energy = -34.98164361442728

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 4.761242308825614 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 63
         Function evaluations: 138
Results for this minimization:
  a = 2.776812886907509, c = 4.534516486487593, total energy = -34.98164361442728

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 4.987968133055405 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 70
         Function evaluations: 151
Results for this minimization:
  a = 2.7768128924463946, c = 4.534516481474207, total energy = -34.981643614427284

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 5.2146939572851965 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 73
         Function evaluations: 152
Results for this minimization:
  a = 2.776812897886722, c = 4.534516472911406, total energy = -34.98164361442728

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 5.441419781514988 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 73
         Function evaluations: 157
Results for this minimization:
  a = 2.7768128990218206, c = 4.534516486942247, total energy = -34.981643614427284

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

 Final lattice Constants:
   a = [2.7768129] Angstroms, c = [4.53451648] Angstroms, c/a = 1.632993

 Total energy: -34.98164361442729 eV

 Cohesive energy: -8.745410903606823 eV/atom

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