Element = Lattice = Model = Element: W
Lattice: hcp
Model: Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001
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 = 2.7768129155039833, 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: 83
Results for this minimization:
  a = 2.77681290039327, total energy = -34.981643614427284

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: 83
Results for this minimization:
  a = 2.7768129035830498, total energy = -34.98164361442729

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: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.7768129087984637, 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 = 2.7768128916621233, 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: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.7768128892406843, total energy = -34.981643614427284

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 = 2.7768128976225857, total energy = -34.98164361442729

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 = 2.776812908006832, total energy = -34.98164361442728

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: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.7768128976225883, 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: 78
Results for this minimization:
  a = 2.776812889892608, 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 = 2.776812890544534, total energy = -34.98164361442727

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: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.7768128972500548, total energy = -34.98164361442727

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: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.7768129035830498, total energy = -34.981643614427284

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: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.7768128920812156, 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: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.7768128965049983, total energy = -34.981643614427284

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: 73
Results for this minimization:
  a = 2.776812893897294, 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: 72
Results for this minimization:
  a = 2.7768128871917717, total energy = -34.98164361442727

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: 73
Results for this minimization:
  a = 2.7768129023024812, 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: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.776812896504997, total energy = -34.98164361442728

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: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.7768129031173876, total energy = -34.98164361442727

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: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.776812887843697, total energy = -34.98164361442728

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: 78
Results for this minimization:
  a = 2.77681290656328, total energy = -34.98164361442727

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: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.776812898926437, 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: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.7768128886935273, 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: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.7768128991127004, 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: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.776812900986989, total energy = -34.98164361442728

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: 78
Results for this minimization:
  a = 2.7768129073083374, 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: 81
Results for this minimization:
  a = 2.776812898926437, total energy = -34.981643614427284

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: 82
Results for this minimization:
  a = 2.776812893897291, 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 = 3.6276131866424826 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 68
         Function evaluations: 148
Results for this minimization:
  a = 2.77681287971435, c = 4.534516484550373, total energy = -34.981643614427284

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 3.854339010807638 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 72
         Function evaluations: 151
Results for this minimization:
  a = 2.776812917202089, c = 4.5345164452639395, total energy = -34.98164361442728

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 4.081064834972793 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 73
         Function evaluations: 148
Results for this minimization:
  a = 2.7768128887177825, c = 4.534516516317472, total energy = -34.98164361442727

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 4.3077906591379485 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 67
         Function evaluations: 146
Results for this minimization:
  a = 2.776812896524911, c = 4.534516496722782, total energy = -34.981643614427284

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 4.534516483303104 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 60
         Function evaluations: 133
Results for this minimization:
  a = 2.77681290295192, c = 4.534516463943672, total energy = -34.98164361442728

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 4.761242307468259 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 73
         Function evaluations: 154
Results for this minimization:
  a = 2.7768128917548016, c = 4.53451648055907, total energy = -34.98164361442728

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 4.987968131633414 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 2.77681290666415, c = 4.534516460660771, total energy = -34.98164361442728

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 5.21469395579857 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 2.776812890537654, c = 4.534516443420965, total energy = -34.98164361442727

Attempting to perform relaxation using initial lattice constant guess of a = [2.7768129] Angstroms and c = 5.441419779963725 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981644
         Iterations: 68
         Function evaluations: 147
Results for this minimization:
  a = 2.77681290846124, c = 4.5345164801167845, total energy = -34.98164361442728

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

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