Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005
Computed model cutoff of 5.299797229692355 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 "kim_model.compute" failed.

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 "kim_model.compute" failed.

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 "kim_model.compute" failed.

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 "kim_model.compute" failed.

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 "kim_model.compute" failed.

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: -15.585508
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.584141973778607, total energy = -15.585507505168762

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: -15.585508
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.584141869843007, total energy = -15.585507505168845

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: -15.585508
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 2.5841419289354235, total energy = -15.58550750516892

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: -15.585508
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5841418981552136, total energy = -15.585507505168922

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: -15.585508
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.5841419279575355, total energy = -15.58550750516886

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: -15.585508
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.584141914598877, total energy = -15.58550750516889

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: -15.585508
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.5841419279575346, total energy = -15.585507505168858

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: -15.585508
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.584141850238666, total energy = -15.585507505168819

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: -15.585508
         Iterations: 33
         Function evaluations: 74
Results for this minimization:
  a = 2.5841418708208943, total energy = -15.58550750516887

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: -15.585508
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5841419163509274, total energy = -15.585507505168861

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: -15.585508
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.5841418951749797, total energy = -15.58550750516887

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: -15.585508
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.5841418921947468, total energy = -15.585507505168884

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: -15.585508
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5841418839991093, total energy = -15.585507505168902

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: -15.585508
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.584141979832202, total energy = -15.58550750516889

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: -15.585508
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5841419279575337, total energy = -15.585507505168861

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: -15.585508
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.584141911566257, total energy = -15.585507505168888

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: -15.585508
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5841418728232366, total energy = -15.585507505168838

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: -15.585508
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.584141820669174, total energy = -15.585507505168772

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: -15.585508
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.584141867607828, total energy = -15.585507505168929

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: -15.585508
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5841418921947463, total energy = -15.585507505168884

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: -15.585508
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5841419177595535, total energy = -15.585507505168879

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: -15.585508
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.584141927957532, total energy = -15.585507505168872

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: -15.585508
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.584141906350851, total energy = -15.585507505168867

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 "kim_model.compute" failed.

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 "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 4.75 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 = 4.75 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


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 "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 5.0 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 = 5.0 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


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: -15.585508
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.584141902864207, total energy = -15.58550750516887

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: -15.585508
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.5841418708208925, total energy = -15.585507505168872

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: -15.585508
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5841418780386465, total energy = -15.585507505168843

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.58414187] Angstroms and c = 3.3759087992543684 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 68
         Function evaluations: 147
Results for this minimization:
  a = 2.605448138532312, c = 4.1675482693477655, total energy = -15.58724926219684

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414187] Angstroms and c = 3.5869030992077664 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 66
         Function evaluations: 147
Results for this minimization:
  a = 2.6054482046235163, c = 4.167548107237577, total energy = -15.587249262196828

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414187] Angstroms and c = 3.7978973991611644 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 62
         Function evaluations: 141
Results for this minimization:
  a = 2.6054481132640506, c = 4.167548323365581, total energy = -15.58724926219682

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414187] Angstroms and c = 4.008891699114562 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 70
         Function evaluations: 146
Results for this minimization:
  a = 2.6054481692547538, c = 4.167548411625053, total energy = -15.58724926219683

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414187] Angstroms and c = 4.2198859990679605 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 62
         Function evaluations: 136
Results for this minimization:
  a = 2.6054482263296332, c = 4.167548173922938, total energy = -15.587249262196815

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414187] Angstroms and c = 4.430880299021359 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 65
         Function evaluations: 148
Results for this minimization:
  a = 2.605448128661748, c = 4.167548396617043, total energy = -15.58724926219682

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414187] Angstroms and c = 4.6418745989747565 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 2.60544816274328, c = 4.167548359353175, total energy = -15.587249262196863

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414187] Angstroms and c = 4.852868898928154 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 72
         Function evaluations: 156
Results for this minimization:
  a = 2.605448204670937, c = 4.167548014876779, total energy = -15.587249262196764

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414187] Angstroms and c = 5.063863198881553 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 75
         Function evaluations: 162
Results for this minimization:
  a = 2.6054481082260055, c = 4.167548386415277, total energy = -15.5872492621969

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

 Final lattice Constants:
   a = 2.6054481082260055 Angstroms, c = 4.167548386415277 Angstroms, c/a = 1.599551

 Total energy: -15.5872492621969 eV

 Cohesive energy: -3.896812315549225 eV/atom

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