Element = Lattice = Model = Element: Cr
Lattice: hcp
Model: EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000
Computed model cutoff of 5.575988058447847 Angstroms
Computed isolated atomic energy of 0.0 eV for species Cr

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

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 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 = 1.75 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 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 = 1.875 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 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 = 2.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -14.501684
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.573897141218187, total energy = -14.501684105141454

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: -14.501684
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5738971454906276, total energy = -14.501684105141466

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: -14.501684
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5738971489015965, total energy = -14.50168410514148

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: -14.501684
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5738971808925255, total energy = -14.501684105141463

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: -14.501684
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.5738971792161465, total energy = -14.501684105141454

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: -14.501684
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.573897132277489, total energy = -14.50168410514147

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: -14.501684
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.5738971317652615, total energy = -14.501684105141468

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: -14.501684
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.573897144850342, total energy = -14.501684105141448

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: -14.501684
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5738971321377893, total energy = -14.501684105141468

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: -14.501684
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 2.5738971610553563, total energy = -14.501684105141454

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: -14.501684
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5738971815269904, total energy = -14.501684105141452

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: -14.501684
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.5738971484825006, total energy = -14.50168410514148

Attempting to perform relaxation using initial lattice constant guess of a = 3.5 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 = 3.5 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 = 3.625 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 = 3.625 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 = 3.75 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 = 3.75 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 = 3.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -14.501684
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5738971665501564, total energy = -14.50168410514144

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: -14.501684
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.57389716496691, total energy = -14.501684105141488

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: -14.501684
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5738971322774904, total energy = -14.501684105141468

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: -14.501684
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5738971187733077, total energy = -14.501684105141441

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: -14.501684
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.5738971804385073, total energy = -14.501684105141443

Attempting to perform relaxation using initial lattice constant guess of a = 4.5 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 = 4.5 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 = 4.625 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 = 4.625 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 = 4.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.469475
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 5.241496039243065, total energy = -0.4694745465652082

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: -0.469475
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 5.241496038489277, total energy = -0.4694745465652081

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: -0.469475
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 5.241496043046936, total energy = -0.46947454656520776

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: -0.469475
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 5.241496044700035, total energy = -0.4694745465652079

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: -0.469475
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 5.241496037808247, total energy = -0.4694745465652079

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: -0.469475
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 5.241496036958415, total energy = -0.469474546565208

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: -0.469475
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 5.241496037808247, total energy = -0.4694745465652078

Attempting to perform relaxation using initial lattice constant guess of a = 5.625 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 = 5.625 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...


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


Attempting to perform relaxation using initial lattice constant guess of a = [2.57389716] Angstroms and c = 3.362525175768079 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 75
         Function evaluations: 161
Results for this minimization:
  a = 2.523340940246012, c = 4.381182603108353, total energy = -14.619639456790363

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389716] Angstroms and c = 3.572682999253584 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 75
         Function evaluations: 162
Results for this minimization:
  a = 2.5233409436239453, c = 4.38118261250794, total energy = -14.619639456790354

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389716] Angstroms and c = 3.7828408227390886 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 76
         Function evaluations: 161
Results for this minimization:
  a = 2.52334094648112, c = 4.381182622196933, total energy = -14.619639456790352

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389716] Angstroms and c = 3.9929986462245934 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 67
         Function evaluations: 143
Results for this minimization:
  a = 2.5233409428222795, c = 4.381182549703492, total energy = -14.619639456790358

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389716] Angstroms and c = 4.203156469710098 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 2.523340947944446, c = 4.381182571213808, total energy = -14.619639456790358

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389716] Angstroms and c = 4.413314293195603 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 65
         Function evaluations: 138
Results for this minimization:
  a = 2.523340936701873, c = 4.381182608209451, total energy = -14.619639456790344

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389716] Angstroms and c = 4.623472116681108 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 76
         Function evaluations: 158
Results for this minimization:
  a = 2.5233409307166443, c = 4.381182592198493, total energy = -14.61963945679035

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389716] Angstroms and c = 4.833629940166613 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 73
         Function evaluations: 154
Results for this minimization:
  a = 2.5233409338574226, c = 4.3811826118025765, total energy = -14.619639456790363

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389716] Angstroms and c = 5.043787763652118 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 74
         Function evaluations: 156
Results for this minimization:
  a = 2.5233409568112855, c = 4.381182555205287, total energy = -14.619639456790356

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

 Final lattice Constants:
   a = 2.523340940246012 Angstroms, c = 4.381182603108353 Angstroms, c/a = 1.736263

 Total energy: -14.619639456790363 eV

 Cohesive energy: -3.654909864197591 eV/atom

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