Element = Lattice = Model = Element: Zr
Lattice: hcp
Model: EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000
Computed model cutoff of 7.599287797659644 Angstroms
Computed isolated atomic energy of 0.0 eV for species Zr

==============================================================================
==============================================================================
 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))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.625 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.75 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 = 1.75 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.875 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 = 1.875 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 2.0 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 = 2.0 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 2.125 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 = 2.125 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


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: -25.875525
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.2110735369613406, total energy = -25.875524685672897

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: -25.875525
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.211073610745369, total energy = -25.875524685673017

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: -25.875525
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.2110735941678286, total energy = -25.87552468567294

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: -25.875525
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.2110736086353437, total energy = -25.87552468567294

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: -25.875525
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.2110735956579473, total energy = -25.875524685673053

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: -25.875525
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.211073559522629, total energy = -25.875524685673053

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: -25.875525
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 3.2110736176371573, total energy = -25.875524685672914

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: -25.875525
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 3.211073614656925, total energy = -25.875524685672964

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: -25.875525
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 3.2110736086731784, total energy = -25.87552468567304

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: -25.875525
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.2110735706985003, total energy = -25.875524685672918

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: -25.875525
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.211073548556305, total energy = -25.875524685672957

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: -25.875525
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.2110735593363637, total energy = -25.87552468567289

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: -25.875525
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.21107359835878, total energy = -25.87552468567304

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: -25.875525
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.2110735859256216, total energy = -25.875524685673053

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: -25.875525
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.2110736846923826, total energy = -25.875524685672776

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: -25.875525
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.2110736059024947, total energy = -25.875524685672953

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: -25.875525
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.2110735788010043, total energy = -25.87552468567297

Attempting to perform relaxation using initial lattice constant guess of a = 4.375 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 = 4.375 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


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: -25.875525
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.211073526903053, total energy = -25.875524685672865

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: -25.875525
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.2110735939524595, total energy = -25.875524685672964

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

Optimization terminated successfully.
         Current function value: -25.875525
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.2110736107453715, total energy = -25.875524685673

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

Optimization terminated successfully.
         Current function value: -25.875525
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.2110736525617516, total energy = -25.87552468567288

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

Optimization terminated successfully.
         Current function value: -25.875525
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.211073614715133, total energy = -25.875524685673035

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: -25.875525
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.2110736422837323, total energy = -25.87552468567296

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: -25.875525
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.2110736086353406, total energy = -25.875524685672925

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: -25.875525
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.2110735545400546, total energy = -25.87552468567298

Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.414431
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 6.024373000115158, total energy = -0.41443109223846863

Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.414431
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 6.024372993037105, total energy = -0.4144310922384686

Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.414431
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 6.024372997321189, total energy = -0.41443109223846863

Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.414431
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 6.024373002815992, total energy = -0.41443109223846863

Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.414431
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 6.024372996389865, total energy = -0.4144310922384686

Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.414431
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 6.024373002629728, total energy = -0.41443109223846863

Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.414431
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 6.024373006075621, total energy = -0.4144310922384686

Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.414431
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 6.024373002257196, total energy = -0.41443109223846863

Attempting to perform relaxation using initial lattice constant guess of a = 6.5 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 = 6.5 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 6.625 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 = 6.625 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 6.75 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 = 6.75 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.414431
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 6.024373001651838, total energy = -0.41443109223846863

Attempting to perform relaxation using initial lattice constant guess of a = 7.0 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 = 7.0 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 7.8375, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 7.612500000000001, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 7.74375, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 7.875, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 33
         Function evaluations: 98
Results for this minimization:
  a = 7.625, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.2110736] Angstroms and c = 4.194928979139221 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 74
         Function evaluations: 155
Results for this minimization:
  a = 3.220299384355876, c = 5.215205935432541, total energy = -25.877063574497843

Attempting to perform relaxation using initial lattice constant guess of a = [3.2110736] Angstroms and c = 4.4571120403354225 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 70
         Function evaluations: 146
Results for this minimization:
  a = 3.2202994294065936, c = 5.215205847515572, total energy = -25.877063574497786

Attempting to perform relaxation using initial lattice constant guess of a = [3.2110736] Angstroms and c = 4.719295101531624 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 63
         Function evaluations: 142
Results for this minimization:
  a = 3.2202994230082953, c = 5.215205984250055, total energy = -25.877063574497708

Attempting to perform relaxation using initial lattice constant guess of a = [3.2110736] Angstroms and c = 4.981478162727825 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 67
         Function evaluations: 143
Results for this minimization:
  a = 3.220299420216518, c = 5.215205983009236, total energy = -25.87706357449774

Attempting to perform relaxation using initial lattice constant guess of a = [3.2110736] Angstroms and c = 5.243661223924026 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 67
         Function evaluations: 149
Results for this minimization:
  a = 3.2202994500161357, c = 5.215205988927236, total energy = -25.877063574497736

Attempting to perform relaxation using initial lattice constant guess of a = [3.2110736] Angstroms and c = 5.505844285120228 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 71
         Function evaluations: 151
Results for this minimization:
  a = 3.2202994108914567, c = 5.215205927198068, total energy = -25.87706357449779

Attempting to perform relaxation using initial lattice constant guess of a = [3.2110736] Angstroms and c = 5.768027346316429 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 73
         Function evaluations: 158
Results for this minimization:
  a = 3.220299412404893, c = 5.215205922759265, total energy = -25.87706357449779

Attempting to perform relaxation using initial lattice constant guess of a = [3.2110736] Angstroms and c = 6.03021040751263 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 69
         Function evaluations: 154
Results for this minimization:
  a = 3.2202993813141783, c = 5.215206030204289, total energy = -25.87706357449776

Attempting to perform relaxation using initial lattice constant guess of a = [3.2110736] Angstroms and c = 6.292393468708831 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 76
         Function evaluations: 165
Results for this minimization:
  a = 3.2202994069490996, c = 5.21520603247295, total energy = -25.87706357449783

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

 Final lattice Constants:
   a = 3.220299384355876 Angstroms, c = 5.215205935432541 Angstroms, c/a = 1.619479

 Total energy: -25.877063574497843 eV

 Cohesive energy: -6.469265893624461 eV/atom

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