Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000
Computed model cutoff of 4.001759934537154 Angstroms
Computed isolated atomic energy of 0.0 eV for species Fe

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

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 35
         Function evaluations: 72
Results for this minimization:
  a = 2.4739520475268364, total energy = -16.46652568083108

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: -16.466526
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.4739520728588125, total energy = -16.466525680831072

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: -16.466526
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 2.4739520521718084, total energy = -16.466525680831072

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: -16.466526
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.473952080949676, total energy = -16.466525680831072

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: -16.466526
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 2.47395206335932, total energy = -16.466525680831072

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: -16.466526
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 2.4739520475268364, total energy = -16.466525680831076

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: -16.466526
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.473952062334866, total energy = -16.46652568083107

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: -16.466526
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.4739520728588102, total energy = -16.466525680831065

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: -16.466526
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.4739520456641904, total energy = -16.46652568083107

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: -16.466526
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.4739520431961854, total energy = -16.466525680831072

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: -16.466526
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.473952061845921, total energy = -16.466525680831072

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: -16.466526
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.4739520475268364, total energy = -16.466525680831076

Attempting to perform relaxation using initial lattice constant guess of a = 3.375 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 = 3.375 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 = 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))

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.4739520473522134, total energy = -16.466525680831072

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: -16.466526
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.4739520533010326, total energy = -16.46652568083107

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: -16.466526
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.473952043056487, total energy = -16.46652568083107

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: -16.466526
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.4739520434057365, total energy = -16.46652568083107

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.47395205] Angstroms and c = 3.2319574210956947 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 70
         Function evaluations: 153
Results for this minimization:
  a = 2.4739520577437784, c = 4.039946824687049, total energy = -16.466525680831065

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395205] Angstroms and c = 3.4339547599141755 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 72
         Function evaluations: 150
Results for this minimization:
  a = 2.473952059419201, c = 4.039946793365348, total energy = -16.46652568083107

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395205] Angstroms and c = 3.6359520987326563 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 2.47395205370257, c = 4.039946794810831, total energy = -16.466525680831072

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395205] Angstroms and c = 3.837949437551137 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 69
         Function evaluations: 145
Results for this minimization:
  a = 2.4739520617503015, c = 4.039946765660789, total energy = -16.466525680831076

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395205] Angstroms and c = 4.039946776369618 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 64
         Function evaluations: 137
Results for this minimization:
  a = 2.473952038260534, c = 4.039946790466685, total energy = -16.466525680831065

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395205] Angstroms and c = 4.241944115188099 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 2.473952053926423, c = 4.039946775528884, total energy = -16.46652568083107

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395205] Angstroms and c = 4.44394145400658 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 68
         Function evaluations: 147
Results for this minimization:
  a = 2.47395204160613, c = 4.039946773921685, total energy = -16.466525680831065

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395205] Angstroms and c = 4.64593879282506 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 2.4739520661307894, c = 4.039946758320219, total energy = -16.46652568083107

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395205] Angstroms and c = 4.847936131643541 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 2.473952062773245, c = 4.039946736075258, total energy = -16.466525680831065

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

 Final lattice Constants:
   a = [2.47395205] Angstroms, c = [4.03994678] Angstroms, c/a = 1.632993

 Total energy: -16.46652568083108 eV

 Cohesive energy: -4.11663142020777 eV/atom

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