Element = Lattice = Model = Element: Sm
Lattice: hcp
Model: EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000
Computed model cutoff of 7.9992532292381355 Angstroms
Computed isolated atomic energy of 0.0 eV for species Sm

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

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 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 = 1.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -18.803688
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.7122001586714797, total energy = -18.80368821021286

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: -18.803688
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 3.7122001379728315, total energy = -18.803688210212904

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: -18.803688
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.712200162699446, total energy = -18.803688210212886

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: -18.803688
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.7122001767158546, total energy = -18.803688210212915

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: -18.803688
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 3.712200113735163, total energy = -18.803688210212897

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: -18.803688
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.7122001286130404, total energy = -18.803688210212957

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: -18.803688
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.712200054526326, total energy = -18.803688210212858

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: -18.803688
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.712200157577172, total energy = -18.803688210212872

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: -18.803688
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 3.7122001691430357, total energy = -18.80368821021288

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: -18.803688
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.7122000887990048, total energy = -18.803688210212904

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: -18.803688
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.712200188636781, total energy = -18.80368821021286

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: -18.803688
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.712200133502485, total energy = -18.803688210212936

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: -18.803688
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.7122001085663214, total energy = -18.803688210212837

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: -18.803688
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 3.712200188636781, total energy = -18.803688210212826

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: -18.803688
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.712200112896972, total energy = -18.803688210212886

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: -18.803688
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 3.7122001379728315, total energy = -18.80368821021284

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: -18.803688
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.712200121860951, total energy = -18.803688210212925

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: -18.803688
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 3.712200162699446, total energy = -18.80368821021287

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: -18.803688
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.7122001039038874, total energy = -18.80368821021295

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: -18.803688
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.712200140953063, total energy = -18.80368821021288

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: -18.803688
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.7122001502662902, total energy = -18.80368821021293

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: -18.803688
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.7122000761330116, total energy = -18.803688210212904

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: -18.803688
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.712200186215341, total energy = -18.803688210212844

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: -18.803688
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.712200128613037, total energy = -18.803688210212893

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: -18.803688
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.7122001299256224, total energy = -18.803688210212886

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: -18.803688
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.7122000527568173, total energy = -18.803688210212847

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: -18.803688
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.712200167335685, total energy = -18.803688210212886

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: -18.803688
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.7122001331299543, total energy = -18.803688210212897

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: -18.803688
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.7122001193463774, total energy = -18.803688210212947

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: -18.803688
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.7122001457959404, total energy = -18.803688210212908

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: -18.803688
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.712200154247695, total energy = -18.803688210212915

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: -18.803688
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.7122001210693254, total energy = -18.803688210212854

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: -18.803688
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.712200104724616, total energy = -18.803688210212936

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: -18.803688
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.7122001886367766, total energy = -18.803688210212833

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: -18.803688
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.7122000880073736, total energy = -18.80368821021288

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: -18.803688
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.7122001019306428, total energy = -18.803688210212876

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: -18.803688
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 3.712200183974344, total energy = -18.803688210212837

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: -18.803688
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.7122000491945073, total energy = -18.80368821021282

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: -18.803688
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.7122000935487423, total energy = -18.80368821021287

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: -18.803688
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.712200186215338, total energy = -18.80368821021284

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: -18.803688
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.7122001439914967, total energy = -18.80368821021287

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: -18.803688
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.7122001097537547, total energy = -18.803688210212893

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: -18.803688
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.7122001820243895, total energy = -18.803688210212897

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: -18.803688
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.7122001342242563, total energy = -18.803688210212847

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: -18.803688
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.712200173526065, total energy = -18.80368821021282

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: -18.803688
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.7122001346899123, total energy = -18.803688210212837

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: -18.803688
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.712200101930644, total energy = -18.803688210212858

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: -18.803688
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.7122001677635126, total energy = -18.803688210212826

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: -18.803688
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.712200093502183, total energy = -18.80368821021288

Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -18.803688
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.7122000925359204, total energy = -18.80368821021293

Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -18.803688
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.7122001428622684, total energy = -18.803688210212847

Attempting to perform relaxation using initial lattice constant guess of a = 8.0 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 = 8.4, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.71220013] Angstroms and c = 4.84959794037122 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.925838
         Iterations: 76
         Function evaluations: 163
Results for this minimization:
  a = 3.8022876293806034, c = 5.6694338891584355, total energy = -18.92583763465026

Attempting to perform relaxation using initial lattice constant guess of a = [3.71220013] Angstroms and c = 5.152697811644422 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.925838
         Iterations: 71
         Function evaluations: 150
Results for this minimization:
  a = 3.802287611336084, c = 5.669434225882876, total energy = -18.925837634650275

Attempting to perform relaxation using initial lattice constant guess of a = [3.71220013] Angstroms and c = 5.455797682917623 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.925838
         Iterations: 71
         Function evaluations: 156
Results for this minimization:
  a = 3.8022876380389663, c = 5.669434100187434, total energy = -18.92583763465032

Attempting to perform relaxation using initial lattice constant guess of a = [3.71220013] Angstroms and c = 5.758897554190825 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.925838
         Iterations: 66
         Function evaluations: 142
Results for this minimization:
  a = 3.802287686669395, c = 5.669434096818761, total energy = -18.92583763465025

Attempting to perform relaxation using initial lattice constant guess of a = [3.71220013] Angstroms and c = 6.0619974254640265 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.925838
         Iterations: 67
         Function evaluations: 147
Results for this minimization:
  a = 3.8022876810978903, c = 5.6694340712967595, total energy = -18.92583763465031

Attempting to perform relaxation using initial lattice constant guess of a = [3.71220013] Angstroms and c = 6.365097296737228 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.925838
         Iterations: 69
         Function evaluations: 152
Results for this minimization:
  a = 3.802287623957638, c = 5.669434108803776, total energy = -18.92583763465029

Attempting to perform relaxation using initial lattice constant guess of a = [3.71220013] Angstroms and c = 6.66819716801043 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.925838
         Iterations: 67
         Function evaluations: 149
Results for this minimization:
  a = 3.8022875320854217, c = 5.669434160899563, total energy = -18.925837634650247

Attempting to perform relaxation using initial lattice constant guess of a = [3.71220013] Angstroms and c = 6.971297039283631 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.925838
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 3.8022875817982427, c = 5.66943409927399, total energy = -18.925837634650318

Attempting to perform relaxation using initial lattice constant guess of a = [3.71220013] Angstroms and c = 7.274396910556833 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.925838
         Iterations: 78
         Function evaluations: 166
Results for this minimization:
  a = 3.802287631326258, c = 5.669434066188396, total energy = -18.925837634650303

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

 Final lattice Constants:
   a = 3.8022876380389663 Angstroms, c = 5.669434100187434 Angstroms, c/a = 1.491059

 Total energy: -18.92583763465032 eV

 Cohesive energy: -4.73145940866258 eV/atom

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