Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001
Computed model cutoff of 4.5000000042096095 Angstroms
Computed isolated atomic energy of 0.0 eV for species Fe

==============================================================================
==============================================================================
 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: -16.674200
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.548530444502834, total energy = -16.674199948933826

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: -16.674200
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5485304400324824, total energy = -16.674199948933822

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: -16.674200
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 2.548530427739024, total energy = -16.67419994893383

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: -16.674200
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.548530435096478, total energy = -16.674199948933826

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: -16.674200
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.54853042662144, total energy = -16.674199948933826

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: -16.674200
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.548530437285082, total energy = -16.674199948933826

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: -16.674200
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5485304383793848, total energy = -16.674199948933833

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: -16.674200
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5485304329777136, total energy = -16.674199948933826

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: -16.674200
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5485304474830643, total energy = -16.674199948933826

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: -16.674200
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.548530430439861, total energy = -16.674199948933826

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: -16.674200
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.548530437517911, total energy = -16.67419994893383

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: -16.674200
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.5485304350033395, total energy = -16.674199948933826

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: -16.674200
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.5485304417670704, total energy = -16.674199948933826

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: -16.674200
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.548530447017402, total energy = -16.674199948933822

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: -16.674200
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5485304361209273, total energy = -16.67419994893383

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: -16.674200
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.548530429485253, total energy = -16.674199948933826

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: -16.674200
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5485304377973073, total energy = -16.674199948933826

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: -16.674200
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.548530427739024, total energy = -16.674199948933826

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: -16.674200
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.548530443944036, total energy = -16.674199948933822

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: -16.674200
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5485304433852427, total energy = -16.674199948933822

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: -16.674200
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.548530438542365, total energy = -16.674199948933822

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: -16.674200
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.548530433513222, total energy = -16.67419994893383

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: -16.674200
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.5485304438043386, total energy = -16.674199948933822

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: -16.674200
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5485304272850007, total energy = -16.674199948933826

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: -16.674200
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5485304369591164, total energy = -16.67419994893383

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: -16.674200
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.548530439194294, total energy = -16.674199948933826

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: -16.674200
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.5485304480534956, total energy = -16.67419994893383

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: -16.674200
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.5485304333269596, total energy = -16.674199948933822

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: -16.674200
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.548530433326955, total energy = -16.674199948933826

Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -16.674200
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.5485304398462163, total energy = -16.674199948933826

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.54853044] Angstroms and c = 3.3293862229232105 = ([1.30639453] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.54853044] Angstroms and c = 3.5374728618559113 = ([1.38804419] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.54853044] Angstroms and c = 3.745559500788612 = ([1.46969385] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.54853044] Angstroms and c = 3.9536461397213127 = ([1.5513435] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.54853044] Angstroms and c = 4.161732778654013 = ([1.63299316] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.54853044] Angstroms and c = 4.369819417586714 = ([1.71464282] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.54853044] Angstroms and c = 4.577906056519415 = ([1.79629248] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.54853044] Angstroms and c = 4.785992695452116 = ([1.87794214] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.54853044] Angstroms and c = 4.994079334384816 = ([1.95959179] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.625 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


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

 Final lattice Constants:
   a = [2.54853044] Angstroms, c = [4.16173278] Angstroms, c/a = 1.632993

 Total energy: -16.674199948933833 eV

 Cohesive energy: -4.168549987233458 eV/atom

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