Element = Lattice = Model = Element: Pd
Lattice: hcp
Model: EAM_Dynamo_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000
Computed model cutoff of 5.35767897292973 Angstroms
Computed isolated atomic energy of 10.9048335 eV for species Pd

==============================================================================
==============================================================================
 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 kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


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: -9.031626
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.556771648558788, total energy = -9.03162590824045

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: -9.031626
         Iterations: 39
         Function evaluations: 87
Results for this minimization:
  a = 2.5567717105150223, total energy = -9.031625908240727

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: -9.031626
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.5567718105390718, total energy = -9.031625908240535

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: -9.031626
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5567718088626883, total energy = -9.031625908240443

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: -9.031626
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5567717935889984, total energy = -9.031625908240585

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: -9.031626
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5567717611789718, total energy = -9.031625908240635

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: -9.031626
         Iterations: 35
         Function evaluations: 79
Results for this minimization:
  a = 2.5567717887461185, total energy = -9.031625908240628

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: -9.031626
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.556771710515023, total energy = -9.03162590824067

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: -9.031626
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.556771819392453, total energy = -9.031625908240464

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: -9.031626
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.556771802157164, total energy = -9.031625908240486

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: -9.031626
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.5567717977450224, total energy = -9.031625908240478

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: -9.031626
         Iterations: 33
         Function evaluations: 74
Results for this minimization:
  a = 2.556771788978949, total energy = -9.03162590824062

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: -9.031626
         Iterations: 33
         Function evaluations: 75
Results for this minimization:
  a = 2.556771812599618, total energy = -9.031625908240457

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: -9.031626
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.5567717265337713, total energy = -9.031625908240578

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: -9.031626
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.55677178329206, total energy = -9.031625908240521

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: -9.031626
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 2.55677168369293, total energy = -9.0316259082404

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: -9.031626
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5567717477679253, total energy = -9.031625908240706

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: -9.031626
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5567717935889958, total energy = -9.031625908240564

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: -9.031626
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.556771788746117, total energy = -9.031625908240564

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: -9.031626
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.55677176117897, total energy = -9.03162590824062

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: -9.031626
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.556771789188495, total energy = -9.031625908240656

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: -9.031626
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 2.5567717887461185, total energy = -9.031625908240592

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: -9.031626
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.556771732494232, total energy = -9.031625908240606

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: -9.031626
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5567717105150205, total energy = -9.031625908240642

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: -9.031626
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 2.5567716597521217, total energy = -9.03162590824062

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: -9.031626
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.556771778129039, total energy = -9.031625908240528

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: -9.031626
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 2.5567717993981205, total energy = -9.031625908240478

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: -9.031626
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.556771686905991, total energy = -9.031625908240521

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: -9.031626
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.5567717663012433, total energy = -9.03162590824057

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: -9.031626
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.556771791772918, total energy = -9.031625908240521

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: -9.031626
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.5567716443678328, total energy = -9.03162590824045

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: -9.031626
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.556771788978949, total energy = -9.031625908240635

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: -9.031626
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.55677173135336, total energy = -9.03162590824055

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: -9.031626
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.556771734307402, total energy = -9.031625908240663

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: -9.031626
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5567717161029595, total energy = -9.031625908240528

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.55677171] Angstroms and c = 3.3401525757571995 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.039043
         Iterations: 67
         Function evaluations: 148
Results for this minimization:
  a = 2.5715286152935035, c = 4.113590103995489, total energy = -9.039042668831478

Attempting to perform relaxation using initial lattice constant guess of a = [2.55677171] Angstroms and c = 3.5489121117420246 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.039043
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 2.5715287118226864, c = 4.113590035078699, total energy = -9.039042668831613

Attempting to perform relaxation using initial lattice constant guess of a = [2.55677171] Angstroms and c = 3.7576716477268497 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.039043
         Iterations: 70
         Function evaluations: 153
Results for this minimization:
  a = 2.5715286789973755, c = 4.113590141684181, total energy = -9.039042668831542

Attempting to perform relaxation using initial lattice constant guess of a = [2.55677171] Angstroms and c = 3.966431183711675 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.039043
         Iterations: 70
         Function evaluations: 154
Results for this minimization:
  a = 2.5715286440513507, c = 4.113590283499473, total energy = -9.03904266883157

Attempting to perform relaxation using initial lattice constant guess of a = [2.55677171] Angstroms and c = 4.1751907196965 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.039043
         Iterations: 68
         Function evaluations: 146
Results for this minimization:
  a = 2.571528662229295, c = 4.113590191280981, total energy = -9.039042668831563

Attempting to perform relaxation using initial lattice constant guess of a = [2.55677171] Angstroms and c = 4.3839502556813255 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.039043
         Iterations: 70
         Function evaluations: 151
Results for this minimization:
  a = 2.571528634381578, c = 4.113589881420664, total energy = -9.039042668831392

Attempting to perform relaxation using initial lattice constant guess of a = [2.55677171] Angstroms and c = 4.592709791666151 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.039043
         Iterations: 70
         Function evaluations: 148
Results for this minimization:
  a = 2.5715286433258706, c = 4.113590177549722, total energy = -9.039042668831634

Attempting to perform relaxation using initial lattice constant guess of a = [2.55677171] Angstroms and c = 4.801469327650976 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.039043
         Iterations: 76
         Function evaluations: 158
Results for this minimization:
  a = 2.5715287058842593, c = 4.1135899929865225, total energy = -9.039042668831549

Attempting to perform relaxation using initial lattice constant guess of a = [2.55677171] Angstroms and c = 5.010228863635801 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.039043
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 2.5715286873575716, c = 4.113590145640027, total energy = -9.039042668831549

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

 Final lattice Constants:
   a = 2.5715286433258706 Angstroms, c = 4.113590177549722 Angstroms, c/a = 1.599667

 Total energy: -9.039042668831634 eV

 Cohesive energy: -2.2597606672079085 eV/atom

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