Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000
Computed model cutoff of 4.000812334232075 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))

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 2.4739519227296114, total energy = -16.466525668283175

Attempting to perform relaxation using initial lattice constant guess of a = 1.375 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 = 2.473951929435139, total energy = -16.46652566828314

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: -16.466526
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.47395191760734, total energy = -16.466525668283165

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: -16.466526
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.4739519312977807, total energy = -16.466525668283158

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: -16.466526
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.473951903916895, total energy = -16.46652566828316

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: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.4739519242430106, total energy = -16.466525668283165

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: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.4739519178867355, total energy = -16.46652566828315

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: 71
Results for this minimization:
  a = 2.4739519201684748, total energy = -16.466525668283158

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: 71
Results for this minimization:
  a = 2.473951917607338, total energy = -16.466525668283154

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: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.4739519200287754, total energy = -16.466525668283154

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: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.4739518985152245, total energy = -16.466525668283143

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: 33
         Function evaluations: 74
Results for this minimization:
  a = 2.4739519312977793, total energy = -16.466525668283147

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: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.473951941216364, total energy = -16.466525668283133

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: 73
Results for this minimization:
  a = 2.4739519010763606, total energy = -16.466525668283154

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: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.4739519176073363, total energy = -16.46652566828315

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: 75
Results for this minimization:
  a = 2.473951923311688, total energy = -16.46652566828315

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: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.4739519312977793, total energy = -16.46652566828315

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: -16.466526
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.473951910692266, total energy = -16.46652566828315

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: -16.466526
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.4739519039168942, total energy = -16.466525668283143

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: -16.466526
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 2.4739519045688194, total energy = -16.466525668283143

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: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.4739519242430106, total energy = -16.466525668283147

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: 80
Results for this minimization:
  a = 2.473951925366415, total energy = -16.466525668283143

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: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.473951917886733, total energy = -16.46652566828314

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: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.473951918166133, total energy = -16.466525668283143

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.47395192] Angstroms and c = 3.2319572580612825 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 66
         Function evaluations: 141
Results for this minimization:
  a = 2.473951922801388, c = 4.03994655648613, total energy = -16.466525668283147

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395192] Angstroms and c = 3.433954586690113 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 68
         Function evaluations: 147
Results for this minimization:
  a = 2.473951920890703, c = 4.039946614375719, total energy = -16.46652566828314

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395192] Angstroms and c = 3.6359519153189432 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 2.4739519078639507, c = 4.039946554527943, total energy = -16.46652566828315

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395192] Angstroms and c = 3.8379492439477736 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 69
         Function evaluations: 142
Results for this minimization:
  a = 2.4739519049182777, c = 4.039946567780516, total energy = -16.466525668283147

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395192] Angstroms and c = 4.0399465725766035 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 62
         Function evaluations: 135
Results for this minimization:
  a = 2.473951902737478, c = 4.039946559710843, total energy = -16.46652566828315

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395192] Angstroms and c = 4.241943901205435 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 65
         Function evaluations: 139
Results for this minimization:
  a = 2.4739519190864017, c = 4.039946549335793, total energy = -16.46652566828315

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395192] Angstroms and c = 4.443941229834264 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 67
         Function evaluations: 150
Results for this minimization:
  a = 2.473951909357867, c = 4.039946543799856, total energy = -16.466525668283147

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395192] Angstroms and c = 4.6459385584630954 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 72
         Function evaluations: 157
Results for this minimization:
  a = 2.473951902188385, c = 4.039946575405876, total energy = -16.466525668283147

Attempting to perform relaxation using initial lattice constant guess of a = [2.47395192] Angstroms and c = 4.847935887091925 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.466526
         Iterations: 71
         Function evaluations: 149
Results for this minimization:
  a = 2.473951911945485, c = 4.039946514642837, total energy = -16.466525668283147

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

 Final lattice Constants:
   a = [2.47395192] Angstroms, c = [4.03994657] Angstroms, c/a = 1.632993

 Total energy: -16.466525668283175 eV

 Cohesive energy: -4.116631417070794 eV/atom

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