Element = Lattice = Model = Element: Al
Lattice: hcp
Model: EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005
Computed model cutoff of 6.72488399993631 Angstroms
Computed isolated atomic energy of -0.009869001533035417 eV for species Al

==============================================================================
==============================================================================
 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: -13.281201
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.887179529666902, total energy = -13.281200591416967

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: -13.281201
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.8871796280145645, total energy = -13.281200591416972

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: -13.281201
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.887179622426629, total energy = -13.281200591416999

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: -13.281201
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.8871796004474177, total energy = -13.281200591417022

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: -13.281201
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.8871796065068356, total energy = -13.281200591417035

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: -13.281201
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.8871796123683455, total energy = -13.28120059141699

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: -13.281201
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 2.8871795689221456, total energy = -13.281200591416976

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: -13.281201
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.8871796260937117, total energy = -13.281200591416987

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: -13.281201
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.8871796118794006, total energy = -13.281200591417027

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: -13.281201
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.887179648363963, total energy = -13.281200591416974

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: -13.281201
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.88717958155321, total energy = -13.281200591417

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: -13.281201
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.8871795967221265, total energy = -13.281200591416994

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: -13.281201
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.887179609388113, total energy = -13.281200591417013

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: -13.281201
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.8871795296669003, total energy = -13.281200591416967

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: -13.281201
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.8871796675317443, total energy = -13.28120059141694

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: -13.281201
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.8871796280145636, total energy = -13.281200591416972

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: -13.281201
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 2.887179674208163, total energy = -13.28120059141695

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: -13.281201
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.887179622426629, total energy = -13.281200591416997

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: -13.281201
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.887179642170665, total energy = -13.281200591416985

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: -13.281201
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.8871796065941435, total energy = -13.281200591416983

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: -13.281201
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.8871795633342137, total energy = -13.281200591417042

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: -13.281201
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.8871796095743756, total energy = -13.281200591416994

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: -13.281201
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.8871796151797753, total energy = -13.281200591416988

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

Optimization terminated successfully.
         Current function value: -13.281201
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 2.887179614882912, total energy = -13.281200591416999

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

Optimization terminated successfully.
         Current function value: -13.281201
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.887179602682588, total energy = -13.281200591416995

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: -13.281201
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.887179568922148, total energy = -13.281200591416972

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: -13.281201
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 2.8871795296668976, total energy = -13.281200591416967

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: -13.281201
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.887179614603515, total energy = -13.281200591416992

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: -13.281201
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.887179594766347, total energy = -13.281200591416995

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: -13.281201
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.8871795564598877, total energy = -13.28120059141694

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: -13.281201
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.887179648876187, total energy = -13.281200591416965

Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.281201
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.887179674813524, total energy = -13.281200591416933

Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.281201
         Iterations: 38
         Function evaluations: 85
Results for this minimization:
  a = 2.88717958182096, total energy = -13.281200591416969

Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.281201
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.8871796485254864, total energy = -13.28120059141696

Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.281201
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.887179629132146, total energy = -13.281200591416983

Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.281201
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.887179643823762, total energy = -13.281200591416948

Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.281201
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.887179609388113, total energy = -13.281200591417017

Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.281201
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.8871796095743756, total energy = -13.281200591416999

Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.281201
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.887179529666895, total energy = -13.28120059141697

Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.281201
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.887179686129085, total energy = -13.281200591416912

Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.281201
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.8871796224266246, total energy = -13.281200591417

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.88717956] Angstroms and c = 3.771795587178865 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.314246
         Iterations: 70
         Function evaluations: 151
Results for this minimization:
  a = 2.835743645461535, c = 4.898302828786672, total energy = -13.314246242891702

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717956] Angstroms and c = 4.007532811377544 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.314246
         Iterations: 68
         Function evaluations: 146
Results for this minimization:
  a = 2.8357436480127665, c = 4.898302629383091, total energy = -13.314246242891642

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717956] Angstroms and c = 4.243270035576224 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.314246
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 2.835743654434537, c = 4.898302950126276, total energy = -13.314246242891647

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717956] Angstroms and c = 4.479007259774902 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.314246
         Iterations: 64
         Function evaluations: 144
Results for this minimization:
  a = 2.8357436067294604, c = 4.898302848206185, total energy = -13.314246242891658

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717956] Angstroms and c = 4.714744483973581 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.314246
         Iterations: 65
         Function evaluations: 142
Results for this minimization:
  a = 2.835743673865449, c = 4.898302806011485, total energy = -13.314246242891652

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717956] Angstroms and c = 4.95048170817226 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.314246
         Iterations: 74
         Function evaluations: 154
Results for this minimization:
  a = 2.8357436269640797, c = 4.898302824478647, total energy = -13.314246242891672

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717956] Angstroms and c = 5.18621893237094 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.314246
         Iterations: 81
         Function evaluations: 162
Results for this minimization:
  a = 2.8357435935503252, c = 4.89830294477685, total energy = -13.314246242891658

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717956] Angstroms and c = 5.421956156569618 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.314246
         Iterations: 73
         Function evaluations: 156
Results for this minimization:
  a = 2.8357436188507656, c = 4.898302825772555, total energy = -13.31424624289166

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717956] Angstroms and c = 5.657693380768297 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.314246
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 2.835743625582704, c = 4.898302914342388, total energy = -13.314246242891642

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

 Final lattice Constants:
   a = 2.835743645461535 Angstroms, c = 4.898302828786672 Angstroms, c/a = 1.727343

 Total energy: -13.314246242891702 eV

 Cohesive energy: -3.3285615607229255 eV/atom

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