Element = Lattice = Model = Element: Zr
Lattice: hcp
Model: EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_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 "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 "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 "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 "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 "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 "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 "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 "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 "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 "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: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.2110736174276107, total energy = -25.875524685673064

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: 78
Results for this minimization:
  a = 3.211073610745369, total energy = -25.875524685673085

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: 80
Results for this minimization:
  a = 3.2110735924798064, total energy = -25.87552468567308

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 = 3.2110736245871534, total energy = -25.875524685673035

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: 72
Results for this minimization:
  a = 3.211073612049224, total energy = -25.875524685673046

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: 74
Results for this minimization:
  a = 3.211073559522629, total energy = -25.875524685673124

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: 74
Results for this minimization:
  a = 3.211073617637158, total energy = -25.875524685673035

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: 70
Results for this minimization:
  a = 3.211073614656925, total energy = -25.875524685673085

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 = -25.87552468567299

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: 76
Results for this minimization:
  a = 3.211073568183929, total energy = -25.875524685673035

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: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.2110735369846224, total energy = -25.87552468567303

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: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.2110736136906786, total energy = -25.875524685673067

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 = -25.875524685673092

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: 78
Results for this minimization:
  a = 3.211073536844922, total energy = -25.875524685673035

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: 78
Results for this minimization:
  a = 3.2110735595226285, total energy = -25.875524685673117

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: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.2110736120492236, total energy = -25.875524685673025

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: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.211073583946562, total energy = -25.87552468567303

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 "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 = 3.2110735237598393, total energy = -25.875524685672918

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: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.2110735939524595, total energy = -25.8755246856731

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 = -25.875524685673103

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: 84
Results for this minimization:
  a = 3.2110736271366456, total energy = -25.875524685673078

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: 83
Results for this minimization:
  a = 3.2110735924798064, total energy = -25.875524685673085

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: 84
Results for this minimization:
  a = 3.2110735782654922, total energy = -25.875524685673106

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: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.21107362458715, total energy = -25.87552468567306

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: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.211073526507245, total energy = -25.875524685672957

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: 72
Results for this minimization:
  a = 6.024373001419008, 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: 73
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: 76
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))

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 "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 "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 "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: 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))

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 "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 = [3.21107356] Angstroms and c = 4.19492893193224 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 78
         Function evaluations: 164
Results for this minimization:
  a = 3.2202993817824823, c = 5.215205893604608, total energy = -25.877063574497793

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107356] Angstroms and c = 4.457111990178005 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 70
         Function evaluations: 151
Results for this minimization:
  a = 3.2202993502544546, c = 5.215206013976367, total energy = -25.877063574497775

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107356] Angstroms and c = 4.71929504842377 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 66
         Function evaluations: 141
Results for this minimization:
  a = 3.2202994071714146, c = 5.215205878015166, total energy = -25.8770635744978

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107356] Angstroms and c = 4.981478106669535 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 3.2202994301714662, c = 5.21520588018994, total energy = -25.87706357449772

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107356] Angstroms and c = 5.2436611649152995 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 74
         Function evaluations: 153
Results for this minimization:
  a = 3.2202994253001114, c = 5.215205916029623, total energy = -25.877063574497747

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107356] Angstroms and c = 5.5058442231610645 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 3.220299399053962, c = 5.2152059426855075, total energy = -25.877063574497765

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107356] Angstroms and c = 5.768027281406829 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 69
         Function evaluations: 150
Results for this minimization:
  a = 3.220299368650609, c = 5.215205896476448, total energy = -25.877063574497765

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107356] Angstroms and c = 6.030210339652594 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 74
         Function evaluations: 153
Results for this minimization:
  a = 3.2202993636700454, c = 5.215205967575602, total energy = -25.877063574497832

Attempting to perform relaxation using initial lattice constant guess of a = [3.21107356] Angstroms and c = 6.292393397898359 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877064
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 3.220299422051365, c = 5.215206072008928, total energy = -25.877063574497743

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

 Final lattice Constants:
   a = 3.2202993636700454 Angstroms, c = 5.215205967575602 Angstroms, c/a = 1.619479

 Total energy: -25.877063574497832 eV

 Cohesive energy: -6.469265893624458 eV/atom

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