Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000
Computed model cutoff of 5.299545060098186 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: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.584979622368702, total energy = -16.017759607529836

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: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5849797245580706, total energy = -16.017759607529822

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: 36
         Function evaluations: 80
Results for this minimization:
  a = 2.584979666629806, total energy = -16.017759607529936

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: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5849797010421773, total energy = -16.017759607529893

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: 76
Results for this minimization:
  a = 2.5849797038361433, total energy = -16.01775960752988

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: 34
         Function evaluations: 76
Results for this minimization:
  a = 2.584979687444866, total energy = -16.017759607529896

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: 74
Results for this minimization:
  a = 2.584979626530548, total energy = -16.01775960752983

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: 69
Results for this minimization:
  a = 2.5849797129631042, total energy = -16.0177596075299

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 = 2.5849797248840334, total energy = -16.017759607529804

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: 33
         Function evaluations: 74
Results for this minimization:
  a = 2.5849797010421756, total energy = -16.01775960752986

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 = 2.5849797248840325, total energy = -16.017759607529822

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: 34
         Function evaluations: 77
Results for this minimization:
  a = 2.5849796891212455, total energy = -16.017759607529847

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 = 2.5849796552211046, total energy = -16.017759607529875

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: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.5849796223686994, total energy = -16.017759607529847

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: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.5849797477945677, total energy = -16.01775960752978

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: 76
Results for this minimization:
  a = 2.5849797248840316, total energy = -16.017759607529804

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: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.58497973680496, total energy = -16.017759607529815

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 = 2.5849796645343304, total energy = -16.017759607529825

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 = 2.5849796794820543, total energy = -16.017759607529896

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: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5849797129631034, total energy = -16.017759607529875

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: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5849796861875816, total energy = -16.017759607529808

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: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5849797038361397, total energy = -16.01775960752986

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: 81
Results for this minimization:
  a = 2.5849796569818864, total energy = -16.017759607529868

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: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.5849796339869444, total energy = -16.017759607529907

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: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5849797248840316, total energy = -16.017759607529808

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: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5849797386676094, total energy = -16.017759607529776

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.58497967] Angstroms and c = 3.377003295313488 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 80
         Function evaluations: 170
Results for this minimization:
  a = 2.620640635405061, c = 4.145274389673864, total energy = -16.019708113011756

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497967] Angstroms and c = 3.588066001270581 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 70
         Function evaluations: 152
Results for this minimization:
  a = 2.6206405254980547, c = 4.14527434538837, total energy = -16.019708113011603

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497967] Angstroms and c = 3.799128707227674 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 73
         Function evaluations: 157
Results for this minimization:
  a = 2.6206407170962933, c = 4.14527443302187, total energy = -16.019708113011696

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497967] Angstroms and c = 4.010191413184767 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 65
         Function evaluations: 151
Results for this minimization:
  a = 2.6206405760927556, c = 4.145274457153462, total energy = -16.019708113011696

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497967] Angstroms and c = 4.221254119141859 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 66
         Function evaluations: 144
Results for this minimization:
  a = 2.6206407978672277, c = 4.145274201110299, total energy = -16.019708113011735

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497967] Angstroms and c = 4.432316825098953 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 68
         Function evaluations: 146
Results for this minimization:
  a = 2.6206405330668607, c = 4.145274504783189, total energy = -16.019708113011685

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497967] Angstroms and c = 4.643379531056045 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 69
         Function evaluations: 148
Results for this minimization:
  a = 2.6206408032743727, c = 4.145274137236072, total energy = -16.01970811301171

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497967] Angstroms and c = 4.854442237013139 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 70
         Function evaluations: 153
Results for this minimization:
  a = 2.620640838644418, c = 4.145274223773652, total energy = -16.019708113011628

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497967] Angstroms and c = 5.065504942970231 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 67
         Function evaluations: 152
Results for this minimization:
  a = 2.6206407129535236, c = 4.145274456942909, total energy = -16.01970811301167

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

 Final lattice Constants:
   a = 2.620640635405061 Angstroms, c = 4.145274389673864 Angstroms, c/a = 1.581779

 Total energy: -16.019708113011756 eV

 Cohesive energy: -4.004927028252939 eV/atom

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