Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
Computed model cutoff of 4.1025582633540445 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: -17.598589
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.518719722330572, total energy = -17.59858889171676

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: -17.598589
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.5187196969985965, total energy = -17.59858889171675

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: -17.598589
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.5187197055784054, total energy = -17.598588891716766

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: -17.598589
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 2.518719720840455, total energy = -17.598588891716776

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: -17.598589
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.518719696905465, total energy = -17.59858889171675

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: -17.598589
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.518719737045468, total energy = -17.598588891716762

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: -17.598589
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.5187197167426345, total energy = -17.598588891716766

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: -17.598589
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.5187197024933994, total energy = -17.59858889171676

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: -17.598589
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5187197406776245, total energy = -17.598588891716762

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: -17.598589
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.5187197296880184, total energy = -17.598588891716762

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: -17.598589
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.518719732202588, total energy = -17.598588891716762

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: -17.598589
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5187197387218463, total energy = -17.59858889171676

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: -17.598589
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.518719722284004, total energy = -17.598588891716762

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: -17.598589
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 2.5187197223305704, total energy = -17.59858889171676

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: -17.598589
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.518719713628524, total energy = -17.598588891716762

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: -17.598589
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5187197282910345, total energy = -17.598588891716755

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: -17.598589
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.5187197081744648, total energy = -17.59858889171676

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: -17.598589
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.518719721119851, total energy = -17.598588891716766

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: -17.598589
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5187196969985925, total energy = -17.598588891716744

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: -17.598589
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5187197150662524, total energy = -17.59858889171676

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: -17.598589
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.518719722516837, total energy = -17.598588891716762

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.51871972] Angstroms and c = 3.290441664610349 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.598589
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 2.5187197291030006, c = 4.113052029706617, total energy = -17.59858889171676

Attempting to perform relaxation using initial lattice constant guess of a = [2.51871972] Angstroms and c = 3.4960942686484957 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.598589
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 2.5187197324721606, c = 4.113052115002149, total energy = -17.59858889171676

Attempting to perform relaxation using initial lattice constant guess of a = [2.51871972] Angstroms and c = 3.7017468726866425 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.598589
         Iterations: 76
         Function evaluations: 156
Results for this minimization:
  a = 2.5187197227991227, c = 4.113052057391891, total energy = -17.598588891716766

Attempting to perform relaxation using initial lattice constant guess of a = [2.51871972] Angstroms and c = 3.9073994767247893 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.598589
         Iterations: 66
         Function evaluations: 139
Results for this minimization:
  a = 2.518719718523711, c = 4.113052093345562, total energy = -17.598588891716766

Attempting to perform relaxation using initial lattice constant guess of a = [2.51871972] Angstroms and c = 4.113052080762936 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.598589
         Iterations: 63
         Function evaluations: 137
Results for this minimization:
  a = 2.5187197386069915, c = 4.113052029066004, total energy = -17.59858889171676

Attempting to perform relaxation using initial lattice constant guess of a = [2.51871972] Angstroms and c = 4.318704684801083 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.598589
         Iterations: 68
         Function evaluations: 144
Results for this minimization:
  a = 2.5187197214621437, c = 4.113052058013666, total energy = -17.59858889171676

Attempting to perform relaxation using initial lattice constant guess of a = [2.51871972] Angstroms and c = 4.52435728883923 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.598589
         Iterations: 66
         Function evaluations: 142
Results for this minimization:
  a = 2.518719716519474, c = 4.113052105074781, total energy = -17.598588891716755

Attempting to perform relaxation using initial lattice constant guess of a = [2.51871972] Angstroms and c = 4.730009892877376 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.598589
         Iterations: 71
         Function evaluations: 146
Results for this minimization:
  a = 2.5187197356253237, c = 4.113052052582746, total energy = -17.598588891716766

Attempting to perform relaxation using initial lattice constant guess of a = [2.51871972] Angstroms and c = 4.935662496915523 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.598589
         Iterations: 75
         Function evaluations: 155
Results for this minimization:
  a = 2.5187197262379013, c = 4.1130520576806795, total energy = -17.598588891716766

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

 Final lattice Constants:
   a = [2.51871972] Angstroms, c = [4.11305208] Angstroms, c/a = 1.632993

 Total energy: -17.598588891716776 eV

 Cohesive energy: -4.399647222929194 eV/atom

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