Element = Lattice = Model = Element: Cr
Lattice: hcp
Model: Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000
Computed model cutoff of 4.20393975600604 Angstroms
Computed isolated atomic energy of -0.03955339200000006 eV for species Cr

==============================================================================
==============================================================================
 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: -15.062918
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.6587222538888486, total energy = -15.062917898517236

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: -15.062918
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.6587222415953877, total energy = -15.062917898517238

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: -15.062918
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.6587222437374294, total energy = -15.062917898517238

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: -15.062918
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.658722242404479, total energy = -15.062917898517238

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: -15.062918
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.6587222449481507, total energy = -15.06291789851724

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: -15.062918
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.658722232433504, total energy = -15.062917898517233

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: -15.062918
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.6587222494184974, total energy = -15.062917898517235

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: -15.062918
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.6587222390808165, total energy = -15.062917898517238

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: -15.062918
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.658722244203092, total energy = -15.06291789851724

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: -15.062918
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.6587222550064338, total energy = -15.062917898517238

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: -15.062918
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.6587222522823146, total energy = -15.062917898517238

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: -15.062918
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.6587222513742748, total energy = -15.062917898517242

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: -15.062918
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.6587222516536713, total energy = -15.062917898517236

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: -15.062918
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.658722245506942, total energy = -15.062917898517236

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: -15.062918
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.658722238242626, total energy = -15.062917898517235

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: -15.062918
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.658722242712974, total energy = -15.06291789851724

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: -15.062918
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.658722242712973, total energy = -15.062917898517236

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: -15.062918
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.658722240012139, total energy = -15.062917898517236

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: -15.062918
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.658722247416154, total energy = -15.062917898517236

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: -15.062918
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.6587222466245284, total energy = -15.062917898517238

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: -15.062918
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.6587222468107923, total energy = -15.062917898517236

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: -15.062918
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.6587222403613837, total energy = -15.06291789851724

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: -15.062918
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.6587222502566874, total energy = -15.06291789851724

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: -15.062918
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.6587222488480586, total energy = -15.062917898517236

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: -15.062918
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 2.658722250908612, total energy = -15.062917898517236

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: -15.062918
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.6587222382426265, total energy = -15.062917898517235

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: -15.062918
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.6587222479807657, total energy = -15.062917898517238

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.65872225] Angstroms and c = 3.4733402046136987 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.062918
         Iterations: 67
         Function evaluations: 142
Results for this minimization:
  a = 2.6587222543409483, c = 4.341675240781778, total energy = -15.062917898517236

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872225] Angstroms and c = 3.690423967402055 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.062918
         Iterations: 74
         Function evaluations: 155
Results for this minimization:
  a = 2.6587222422819767, c = 4.341675273797331, total energy = -15.062917898517238

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872225] Angstroms and c = 3.907507730190411 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.062918
         Iterations: 69
         Function evaluations: 144
Results for this minimization:
  a = 2.6587222499455687, c = 4.3416752513398915, total energy = -15.06291789851724

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872225] Angstroms and c = 4.124591492978768 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.062918
         Iterations: 68
         Function evaluations: 140
Results for this minimization:
  a = 2.6587222443754888, c = 4.341675265111101, total energy = -15.062917898517238

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872225] Angstroms and c = 4.341675255767123 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.062918
         Iterations: 60
         Function evaluations: 130
Results for this minimization:
  a = 2.6587222513742748, c = 4.341675255767123, total energy = -15.062917898517238

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872225] Angstroms and c = 4.558759018555479 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.062918
         Iterations: 68
         Function evaluations: 145
Results for this minimization:
  a = 2.6587222584446355, c = 4.3416752139320565, total energy = -15.062917898517235

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872225] Angstroms and c = 4.775842781343836 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.062918
         Iterations: 68
         Function evaluations: 144
Results for this minimization:
  a = 2.6587222507352317, c = 4.341675231830086, total energy = -15.062917898517238

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872225] Angstroms and c = 4.992926544132192 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.062918
         Iterations: 71
         Function evaluations: 151
Results for this minimization:
  a = 2.6587222461247233, c = 4.3416752717387626, total energy = -15.06291789851724

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872225] Angstroms and c = 5.210010306920548 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.062918
         Iterations: 75
         Function evaluations: 156
Results for this minimization:
  a = 2.658722252542966, c = 4.341675224040335, total energy = -15.062917898517236

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

 Final lattice Constants:
   a = [2.65872225] Angstroms, c = [4.34167526] Angstroms, c/a = 1.632993

 Total energy: -15.062917898517242 eV

 Cohesive energy: -3.7657294746293104 eV/atom

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