Element = Lattice = Model = Element: Au
Lattice: hcp
Model: EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_001
Computed model cutoff of 6.649999795034557 Angstroms
Computed isolated atomic energy of 0.0 eV for species Au

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

Optimization terminated successfully.
         Current function value: -12.133902
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 2.937116062641148, total energy = -12.13390176732371

Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -12.133902
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 2.937116081267596, total energy = -12.1339017673237

Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -12.133902
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 2.9371161004528403, total energy = -12.133901767323733

Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -12.133902
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.937116109579809, total energy = -12.133901767323712

Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -12.133902
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.9371160815469946, total energy = -12.133901767323712

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: -12.133902
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.937116113974481, total energy = -12.13390176732366

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: -12.133902
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.937116112466901, total energy = -12.133901767323664

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: -12.133902
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9371160762384534, total energy = -12.13390176732371

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: -12.133902
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.937116062641146, total energy = -12.133901767323708

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: -12.133902
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9371160724200323, total energy = -12.133901767323726

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: -12.133902
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.9371160812675967, total energy = -12.133901767323701

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: -12.133902
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9371160995215155, total energy = -12.133901767323723

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: -12.133902
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.9371161004528403, total energy = -12.133901767323733

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: -12.133902
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.937116093561053, total energy = -12.133901767323689

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: -12.133902
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.937116109579803, total energy = -12.133901767323707

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: -12.133902
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.937116062641144, total energy = -12.133901767323707

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: -12.133902
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 2.937116081546991, total energy = -12.133901767323719

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: -12.133902
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.9371161008020863, total energy = -12.133901767323671

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: -12.133902
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.937116114050149, total energy = -12.133901767323655

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: -12.133902
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.93711609467864, total energy = -12.13390176732363

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: -12.133902
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9371161013841616, total energy = -12.133901767323659

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: -12.133902
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.9371161221817594, total energy = -12.13390176732362

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: -12.133902
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.9371160762384534, total energy = -12.13390176732371

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: -12.133902
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.937116107158361, total energy = -12.133901767323673

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: -12.133902
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.9371160626411426, total energy = -12.133901767323705

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: -12.133902
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.9371161013841642, total energy = -12.133901767323659

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: -12.133902
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.9371160724200287, total energy = -12.13390176732372

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: -12.133902
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.937116075408994, total energy = -12.133901767323774

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: -12.133902
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.937116081267593, total energy = -12.133901767323698

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: -12.133902
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.937116099521516, total energy = -12.133901767323723

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: -12.133902
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.9371160995215178, total energy = -12.133901767323723

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: -12.133902
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.9371161219198214, total energy = -12.133901767323689

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: -12.133902
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.9371161004528403, total energy = -12.133901767323733

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: -12.133902
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.9371160894632284, total energy = -12.133901767323692

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: -12.133902
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9371160935610505, total energy = -12.133901767323685

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: -12.133902
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.9371161007555218, total energy = -12.133901767323742

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: -12.133902
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.937116094212976, total energy = -12.133901767323689

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: -12.133902
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.937116076500388, total energy = -12.133901767323753

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: -12.133902
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9371160626411386, total energy = -12.133901767323703

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: -12.133902
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.9371160831302383, total energy = -12.133901767323728

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: -12.133902
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.937116081546984, total energy = -12.13390176732373

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: -12.133902
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9371161111630464, total energy = -12.133901767323675

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: -12.133902
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.9371161008020863, total energy = -12.133901767323671

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: -12.133902
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.937116074003278, total energy = -12.133901767323717

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: -12.133902
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.9371160765178432, total energy = -12.133901767323694

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: -12.133902
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.937116091402996, total energy = -12.13390176732375

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: -12.133902
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.9371160946786365, total energy = -12.133901767323627

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 3.837032373374888 = ([1.30639453] * a) Angstroms

     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:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 4.076846896710818 = ([1.38804419] * a) Angstroms

     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:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 4.316661420046748 = ([1.46969385] * a) Angstroms

     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:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 4.5564759433826785 = ([1.5513435] * a) Angstroms

     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:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 4.796290466718609 = ([1.63299316] * a) Angstroms

     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:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 5.036104990054539 = ([1.71464282] * a) Angstroms

     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:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 5.275919513390469 = ([1.79629248] * a) Angstroms

     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:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 5.515734036726399 = ([1.87794214] * a) Angstroms

     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:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [2.93711608] Angstroms and c = 5.755548560062329 = ([1.95959179] * a) Angstroms

     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:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


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

 Final lattice Constants:
   a = [2.93711608] Angstroms, c = [4.79629047] Angstroms, c/a = 1.632993

 Total energy: -12.133901767323774 eV

 Cohesive energy: -3.0334754418309435 eV/atom

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