Element = Lattice = Model = Element: Zr
Lattice: hcp
Model: EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_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))

Optimization terminated successfully.
         Current function value: -25.875525
         Iterations: 38
         Function evaluations: 85
Results for this minimization:
  a = 3.211073559522633, total energy = -25.875524685673685

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: -25.875525
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.211073578801008, total energy = -25.87552468567369

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: 36
         Function evaluations: 80
Results for this minimization:
  a = 3.2110736174276107, total energy = -25.87552468567377

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: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.211073610745369, total energy = -25.875524685673735

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 = 3.2110735924798064, total energy = -25.87552468567367

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: 78
Results for this minimization:
  a = 3.2110736204311268, total energy = -25.87552468567363

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: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.211073612049224, total energy = -25.87552468567366

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: 73
Results for this minimization:
  a = 3.211073561664671, total energy = -25.87552468567374

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: 33
         Function evaluations: 73
Results for this minimization:
  a = 3.211073617637158, total energy = -25.87552468567365

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 = -25.875524685673685

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 = 3.211073658615351, total energy = -25.87552468567361

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: 35
         Function evaluations: 78
Results for this minimization:
  a = 3.211073568183929, total energy = -25.875524685673668

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: 73
Results for this minimization:
  a = 3.211073538288474, total energy = -25.875524685673657

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: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.2110736174043275, total energy = -25.875524685673767

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: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.21107359835878, total energy = -25.8755246856737

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: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.211073538288472, total energy = -25.875524685673636

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: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.2110735982656475, total energy = -25.875524685673646

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: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.2110736120492236, total energy = -25.875524685673657

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: 76
Results for this minimization:
  a = 3.2110735788010043, total energy = -25.875524685673703

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: -25.875525
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.2110735401220154, total energy = -25.87552468567365

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: 37
         Function evaluations: 82
Results for this minimization:
  a = 3.211073617427607, total energy = -25.875524685673728

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: 77
Results for this minimization:
  a = 3.2110735907757766, total energy = -25.87552468567368

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: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.2110736107453715, total energy = -25.875524685673735

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 = 3.2110736271366456, total energy = -25.87552468567369

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: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.2110735924798064, total energy = -25.87552468567368

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: 82
Results for this minimization:
  a = 3.2110735782654922, total energy = -25.875524685673692

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: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.21107362458715, total energy = -25.875524685673664

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: 80
Results for this minimization:
  a = 3.2110735545400546, total energy = -25.875524685673756

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: 75
Results for this minimization:
  a = 6.0243729919195195, total energy = -0.4144310922384689

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: 73
Results for this minimization:
  a = 6.024373009800911, total energy = -0.4144310922384689

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: 33
         Function evaluations: 73
Results for this minimization:
  a = 6.024373001605273, total energy = -0.4144310922384689

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: 73
Results for this minimization:
  a = 6.024373007193208, total energy = -0.4144310922384689

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: 72
Results for this minimization:
  a = 6.024373000860214, total energy = -0.4144310922384689

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: 77
Results for this minimization:
  a = 6.0243730071932085, total energy = -0.4144310922384689

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 = -0.4144310922384689

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: 75
Results for this minimization:
  a = 6.0243729975074505, total energy = -0.4144310922384689

Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -25.875525
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.211073580977967, total energy = -25.87552468567362

Attempting to perform relaxation using initial lattice constant guess of a = 6.625 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 = 3.211073555890464, total energy = -25.87552468567366

Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -25.875525
         Iterations: 40
         Function evaluations: 89
Results for this minimization:
  a = 3.2110735681839255, total energy = -25.875524685673664

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: 77
Results for this minimization:
  a = 6.0243730042129755, total energy = -0.4144310922384689

Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -25.875525
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.21107353698462, total energy = -25.875524685673682

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 = [3.21107362] Angstroms and c = 4.194929007578991 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 79
         Function evaluations: 161
Results for this minimization:
  a = 3.2202994671615413, c = 5.215205936735362, total energy = -25.877063574501975

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107362] Angstroms and c = 4.457112070552678 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 71
         Function evaluations: 155
Results for this minimization:
  a = 3.2202993814306167, c = 5.215205895775075, total energy = -25.877063574502042

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107362] Angstroms and c = 4.719295133526365 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 66
         Function evaluations: 147
Results for this minimization:
  a = 3.2202994042868625, c = 5.215205894598094, total energy = -25.877063574502035

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107362] Angstroms and c = 4.981478196500052 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 3.2202994103630953, c = 5.215205883920463, total energy = -25.877063574502024

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107362] Angstroms and c = 5.243661259473739 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 75
         Function evaluations: 153
Results for this minimization:
  a = 3.220299379410563, c = 5.215205960921466, total energy = -25.877063574502113

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107362] Angstroms and c = 5.505844322447426 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 76
         Function evaluations: 161
Results for this minimization:
  a = 3.2202994040096513, c = 5.215206027699048, total energy = -25.877063574501985

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107362] Angstroms and c = 5.768027385421113 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 3.2202994119006916, c = 5.21520602957162, total energy = -25.877063574502046

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107362] Angstroms and c = 6.0302104483948 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 67
         Function evaluations: 149
Results for this minimization:
  a = 3.220299410821723, c = 5.215205987063692, total energy = -25.877063574501992

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107362] Angstroms and c = 6.292393511368487 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 78
         Function evaluations: 166
Results for this minimization:
  a = 3.220299463539326, c = 5.215205877846165, total energy = -25.877063574502028

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

 Final lattice Constants:
   a = 3.220299379410563 Angstroms, c = 5.215205960921466 Angstroms, c/a = 1.619479

 Total energy: -25.877063574502113 eV

 Cohesive energy: -6.469265893625528 eV/atom

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