Element = Lattice = Model = Element: Pd
Lattice: hcp
Model: EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000
Computed model cutoff of 6.39840335823599 Angstroms
Computed isolated atomic energy of -0.358415833 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))

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 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 = 1.25 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 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 = 1.375 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 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 = 1.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -14.177228
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.7366943753324477, total energy = -14.177227674830556

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: -14.177228
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.736694321036341, total energy = -14.177227674830505

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: -14.177228
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 2.736694395542145, total energy = -14.17722767483051

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: -14.177228
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.736694352613995, total energy = -14.17722767483064

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: -14.177228
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.736694362759592, total energy = -14.177227674830565

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: -14.177228
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.7366943528875716, total energy = -14.177227674830599

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: -14.177228
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.7366943594068296, total energy = -14.177227674830618

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: -14.177228
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 2.7366943903733034, total energy = -14.17722767483056

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: -14.177228
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.736694394843653, total energy = -14.17722767483055

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: -14.177228
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.7366943342611196, total energy = -14.177227674830531

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: -14.177228
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.736694351956248, total energy = -14.177227674830583

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: -14.177228
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.7366943594068296, total energy = -14.177227674830618

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: -14.177228
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.7366943616420025, total energy = -14.177227674830583

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: -14.177228
         Iterations: 35
         Function evaluations: 72
Results for this minimization:
  a = 2.7366943344532046, total energy = -14.177227674830537

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: -14.177228
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.7366943210363393, total energy = -14.177227674830512

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: -14.177228
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.736694359406828, total energy = -14.177227674830611

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: -14.177228
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.7366943329572666, total energy = -14.177227674830549

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: -14.177228
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.7366943589411648, total energy = -14.177227674830606

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: -14.177228
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.736694358289242, total energy = -14.177227674830561

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: -14.177228
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.7366943366825556, total energy = -14.17722767483056

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: -14.177228
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.736694392561912, total energy = -14.177227674830569

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: -14.177228
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.7366943668108443, total energy = -14.177227674830585

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: -14.177228
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.7366943291388424, total energy = -14.177227674830553

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: -14.177228
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.7366943574452307, total energy = -14.177227674830625

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: -14.177228
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.736694352701302, total energy = -14.177227674830625

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: -14.177228
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.7366944000124915, total energy = -14.177227674830489

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: -14.177228
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.7366943912580624, total energy = -14.17722767483055

Attempting to perform relaxation using initial lattice constant guess of a = 4.875 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 = 4.875 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 = 5.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -14.177228
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.736694394843653, total energy = -14.177227674830553

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: -14.177228
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.736694378394162, total energy = -14.177227674830556

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: -14.177228
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.736694361153057, total energy = -14.1772276748306

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: -14.177228
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.7366944029461613, total energy = -14.177227674830512

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: -14.177228
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.736694370396431, total energy = -14.177227674830553

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: -14.177228
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.7366943506058306, total energy = -14.177227674830583

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: -14.177228
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.7366943594068243, total energy = -14.17722767483057

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: -14.177228
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.736694392841307, total energy = -14.17722767483053

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: -14.177228
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.7366944052278916, total energy = -14.1772276748305

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: -14.177228
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.736694350253671, total energy = -14.177227674830581

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: -14.177228
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.7366943344532046, total energy = -14.17722767483054

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: -14.177228
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.7366943554603473, total energy = -14.177227674830577

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: -14.177228
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.736694388836616, total energy = -14.177227674830538

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.73669435] Angstroms and c = 3.5752025311256697 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.177956
         Iterations: 74
         Function evaluations: 158
Results for this minimization:
  a = 2.741821359517784, c = 4.451227931123859, total energy = -14.177955846241176

Attempting to perform relaxation using initial lattice constant guess of a = [2.73669435] Angstroms and c = 3.798652689321024 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.177956
         Iterations: 72
         Function evaluations: 157
Results for this minimization:
  a = 2.741821361299489, c = 4.451227826751087, total energy = -14.177955846241215

Attempting to perform relaxation using initial lattice constant guess of a = [2.73669435] Angstroms and c = 4.022102847516378 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.177956
         Iterations: 71
         Function evaluations: 149
Results for this minimization:
  a = 2.741821382297047, c = 4.451227795378429, total energy = -14.177955846241211

Attempting to perform relaxation using initial lattice constant guess of a = [2.73669435] Angstroms and c = 4.2455530057117326 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.177956
         Iterations: 71
         Function evaluations: 150
Results for this minimization:
  a = 2.741821391348867, c = 4.451227758604282, total energy = -14.177955846241218

Attempting to perform relaxation using initial lattice constant guess of a = [2.73669435] Angstroms and c = 4.469003163907087 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.177956
         Iterations: 65
         Function evaluations: 139
Results for this minimization:
  a = 2.7418214077764604, c = 4.451227714153919, total energy = -14.177955846241172

Attempting to perform relaxation using initial lattice constant guess of a = [2.73669435] Angstroms and c = 4.692453322102441 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.177956
         Iterations: 71
         Function evaluations: 151
Results for this minimization:
  a = 2.7418213872790282, c = 4.451227761406745, total energy = -14.17795584624118

Attempting to perform relaxation using initial lattice constant guess of a = [2.73669435] Angstroms and c = 4.9159034802977954 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.177956
         Iterations: 72
         Function evaluations: 150
Results for this minimization:
  a = 2.741821419466898, c = 4.451227731784146, total energy = -14.177955846241192

Attempting to perform relaxation using initial lattice constant guess of a = [2.73669435] Angstroms and c = 5.13935363849315 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.177956
         Iterations: 71
         Function evaluations: 156
Results for this minimization:
  a = 2.741821389142448, c = 4.451227763170586, total energy = -14.177955846241213

Attempting to perform relaxation using initial lattice constant guess of a = [2.73669435] Angstroms and c = 5.362803796688504 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.177956
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 2.741821388108731, c = 4.451227846099263, total energy = -14.177955846241177

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

 Final lattice Constants:
   a = 2.741821391348867 Angstroms, c = 4.451227758604282 Angstroms, c/a = 1.623456

 Total energy: -14.177955846241218 eV

 Cohesive energy: -3.5444889615603046 eV/atom

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