Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_000
Computed model cutoff of 4.1611115860194365 Angstroms
Computed isolated atomic energy of -1e-07 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))

Optimization terminated successfully.
         Current function value: -16.898650
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.601058456487957, total energy = -16.89864958472275

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: -16.898650
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.6010584547417253, total energy = -16.89864958472275

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: -16.898650
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.6010584424715497, total energy = -16.898649584722776

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: -16.898650
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.6010584444738925, total energy = -16.898649584722772

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: -16.898650
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.601058429572732, total energy = -16.898649584722758

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: -16.898650
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.6010584397241474, total energy = -16.898649584722758

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: -16.898650
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.6010584458708763, total energy = -16.898649584722765

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: -16.898650
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.601058442890644, total energy = -16.898649584722754

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: -16.898650
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.6010584458708763, total energy = -16.898649584722765

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: -16.898650
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.6010584506206222, total energy = -16.898649584722765

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: -16.898650
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.6010584417730565, total energy = -16.89864958472277

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: -16.898650
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.6010584741830822, total energy = -16.89864958472274

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: -16.898650
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.6010584634728726, total energy = -16.898649584722747

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: -16.898650
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.6010584458708763, total energy = -16.898649584722758

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: -16.898650
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.6010584554984235, total energy = -16.89864958472276

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: -16.898650
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.6010584525763982, total energy = -16.89864958472276

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: -16.898650
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.601058442471549, total energy = -16.898649584722772

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: -16.898650
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.601058432878924, total energy = -16.89864958472276

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: -16.898650
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.6010584444738925, total energy = -16.89864958472277

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: -16.898650
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.6010584300849553, total energy = -16.898649584722758

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: -16.898650
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.601058452576397, total energy = -16.898649584722765

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: -16.898650
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.6010584335774203, total energy = -16.89864958472277

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: -16.898650
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.601058444473889, total energy = -16.89864958472276

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.60105844] Angstroms and c = 3.398008520113947 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.898650
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 2.6010584537259698, c = 4.247510638018313, total energy = -16.898649584722758

Attempting to perform relaxation using initial lattice constant guess of a = [2.60105844] Angstroms and c = 3.6103840526210687 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.898650
         Iterations: 71
         Function evaluations: 150
Results for this minimization:
  a = 2.6010584523299207, c = 4.247510628010435, total energy = -16.898649584722754

Attempting to perform relaxation using initial lattice constant guess of a = [2.60105844] Angstroms and c = 3.8227595851281904 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.898650
         Iterations: 76
         Function evaluations: 156
Results for this minimization:
  a = 2.6010584570239694, c = 4.247510626040246, total energy = -16.898649584722758

Attempting to perform relaxation using initial lattice constant guess of a = [2.60105844] Angstroms and c = 4.035135117635312 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.898650
         Iterations: 68
         Function evaluations: 150
Results for this minimization:
  a = 2.601058430140001, c = 4.247510642593836, total energy = -16.898649584722758

Attempting to perform relaxation using initial lattice constant guess of a = [2.60105844] Angstroms and c = 4.247510650142434 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.898650
         Iterations: 60
         Function evaluations: 136
Results for this minimization:
  a = 2.6010584424715497, c = 4.247510650142434, total energy = -16.89864958472276

Attempting to perform relaxation using initial lattice constant guess of a = [2.60105844] Angstroms and c = 4.459886182649555 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.898650
         Iterations: 68
         Function evaluations: 146
Results for this minimization:
  a = 2.6010584311835343, c = 4.247510662848913, total energy = -16.898649584722758

Attempting to perform relaxation using initial lattice constant guess of a = [2.60105844] Angstroms and c = 4.672261715156678 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.898650
         Iterations: 69
         Function evaluations: 150
Results for this minimization:
  a = 2.601058445782363, c = 4.247510649353787, total energy = -16.898649584722754

Attempting to perform relaxation using initial lattice constant guess of a = [2.60105844] Angstroms and c = 4.8846372476637985 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.898650
         Iterations: 70
         Function evaluations: 155
Results for this minimization:
  a = 2.601058436596491, c = 4.247510640389918, total energy = -16.898649584722765

Attempting to perform relaxation using initial lattice constant guess of a = [2.60105844] Angstroms and c = 5.097012780170921 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.898650
         Iterations: 72
         Function evaluations: 155
Results for this minimization:
  a = 2.6010584195741644, c = 4.247510657792826, total energy = -16.89864958472275

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

 Final lattice Constants:
   a = [2.60105844] Angstroms, c = [4.24751065] Angstroms, c/a = 1.632993

 Total energy: -16.898649584722776 eV

 Cohesive energy: -4.224662396180694 eV/atom

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