Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005
Computed model cutoff of 5.299545705616489 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))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.5 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


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: -16.017760
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.5849798978073535, total energy = -16.01775960910629

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: -16.017760
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.584979797899723, total energy = -16.017759609106257

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: -16.017760
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 2.584979921579361, total energy = -16.01775960910629

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: -16.017760
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 2.5849798083305373, total energy = -16.017759609106264

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: -16.017760
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.5849798716604715, total energy = -16.017759609106413

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: -16.017760
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5849798635696066, total energy = -16.01775960910638

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: -16.017760
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.5849798170849674, total energy = -16.01775960910631

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: -16.017760
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.5849798489362, total energy = -16.0177596091064

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: -16.017760
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.5849798363633454, total energy = -16.017759609106314

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: -16.017760
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.5849799469113353, total energy = -16.017759609106264

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: -16.017760
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.584979792893863, total energy = -16.017759609106204

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: -16.017760
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.5849797561764714, total energy = -16.017759609106193

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: -16.017760
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5849798880517483, total energy = -16.01775960910624

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: -16.017760
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.584979774767997, total energy = -16.017759609106243

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: -16.017760
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.584979971591382, total energy = -16.017759609106175

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: -16.017760
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.5849798135459405, total energy = -16.017759609106328

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: -16.017760
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.5849798016250114, total energy = -16.017759609106296

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: -16.017760
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.584979921579361, total energy = -16.0177596091063

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: -16.017760
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5849798468436314, total energy = -16.01775960910633

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: -16.017760
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 2.5849798083305346, total energy = -16.017759609106268

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: -16.017760
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.584979845906493, total energy = -16.017759609106307

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: -16.017760
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.584979871660468, total energy = -16.017759609106385

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: -16.017760
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5849798131384887, total energy = -16.017759609106363

Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.5 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


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

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:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.75 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.875 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.0 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -16.017760
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.584979837317946, total energy = -16.017759609106342

Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -16.017760
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.5849799106828857, total energy = -16.017759609106353

Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -16.017760
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.584979850798847, total energy = -16.017759609106307

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 3.3770035631644273 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 76
         Function evaluations: 154
Results for this minimization:
  a = 2.620636531293445, c = 4.145280430609526, total energy = -16.019708118143836

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 3.588066285862204 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 68
         Function evaluations: 152
Results for this minimization:
  a = 2.6206365999382553, c = 4.145280314986529, total energy = -16.019708118143896

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 3.799129008559981 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 70
         Function evaluations: 155
Results for this minimization:
  a = 2.620636383499236, c = 4.145280646850671, total energy = -16.019708118143843

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 4.010191731257757 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 70
         Function evaluations: 153
Results for this minimization:
  a = 2.620636383054872, c = 4.145280595273755, total energy = -16.019708118143814

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 4.221254453955535 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 69
         Function evaluations: 148
Results for this minimization:
  a = 2.620636656258162, c = 4.145280158807914, total energy = -16.019708118143875

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 4.432317176653312 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 74
         Function evaluations: 157
Results for this minimization:
  a = 2.6206364080224147, c = 4.145280491333782, total energy = -16.01970811814392

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 4.643379899351088 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 67
         Function evaluations: 150
Results for this minimization:
  a = 2.6206364734722927, c = 4.145280346287182, total energy = -16.01970811814396

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 4.854442622048865 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 74
         Function evaluations: 163
Results for this minimization:
  a = 2.6206364544784755, c = 4.145280374477174, total energy = -16.01970811814393

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497987] Angstroms and c = 5.065505344746642 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 71
         Function evaluations: 157
Results for this minimization:
  a = 2.620636452178473, c = 4.145280459863621, total energy = -16.01970811814386

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

 Final lattice Constants:
   a = 2.6206364734722927 Angstroms, c = 4.145280346287182 Angstroms, c/a = 1.581784

 Total energy: -16.01970811814396 eV

 Cohesive energy: -4.00492702953599 eV/atom

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