Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_000
Computed model cutoff of 3.999999990463257 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))

Optimization terminated successfully.
         Current function value: -17.040684
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5525920091196923, total energy = -17.040684184988816

Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -17.040684
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.552592015266419, total energy = -17.04068418498881

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: -17.040684
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5525920083746314, total energy = -17.040684184988812

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: -17.040684
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.552591995894914, total energy = -17.0406841849888

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: -17.040684
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.552592008560898, total energy = -17.04068418498881

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: -17.040684
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.55259200811852, total energy = -17.040684184988812

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: -17.040684
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.552592009305955, total energy = -17.040684184988812

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: -17.040684
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.552592024207115, total energy = -17.040684184988798

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: -17.040684
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5525920003652587, total energy = -17.04068418498881

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: -17.040684
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.552592006570195, total energy = -17.040684184988812

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: -17.040684
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 2.5525920085608966, total energy = -17.040684184988816

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: -17.040684
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.552592008560895, total energy = -17.04068418498881

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: -17.040684
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.552592009305954, total energy = -17.040684184988812

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: -17.040684
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5525920003012295, total energy = -17.04068418498881

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: -17.040684
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.5525919999927282, total energy = -17.04068418498881

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: -17.040684
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.5525920167565337, total energy = -17.040684184988805

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: -17.040684
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.552591997385024, total energy = -17.040684184988805

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: -17.040684
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5525920090149157, total energy = -17.040684184988812

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: -17.040684
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5525920078158375, total energy = -17.04068418498881

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: -17.040684
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5525920085608953, total energy = -17.04068418498881

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: -17.040684
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.552592009631916, total energy = -17.040684184988812

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: -17.040684
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5525920093059518, total energy = -17.04068418498881

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: -17.040684
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.552592024207115, total energy = -17.0406841849888

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: -17.040684
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.552592011447993, total energy = -17.04068418498881

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: -17.040684
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.552592009305952, total energy = -17.040684184988812

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 3.3346922367194622 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 72
         Function evaluations: 156
Results for this minimization:
  a = 2.5628724036074226, c = 4.135337875456443, total energy = -17.042840115555126

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 3.5431105015144286 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 66
         Function evaluations: 146
Results for this minimization:
  a = 2.5628723935867503, c = 4.135337894546415, total energy = -17.04284011555512

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 3.751528766309395 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 64
         Function evaluations: 138
Results for this minimization:
  a = 2.5628724082456626, c = 4.135337859854706, total energy = -17.04284011555512

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 3.9599470311043614 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 66
         Function evaluations: 145
Results for this minimization:
  a = 2.562872392245655, c = 4.135337921198494, total energy = -17.042840115555116

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 4.168365295899328 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 67
         Function evaluations: 142
Results for this minimization:
  a = 2.5628723849739403, c = 4.1353378734401165, total energy = -17.042840115555126

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 4.376783560694294 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 72
         Function evaluations: 155
Results for this minimization:
  a = 2.562872389678006, c = 4.13533788587943, total energy = -17.042840115555123

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 4.585201825489261 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 2.5628723911632307, c = 4.135337889682274, total energy = -17.042840115555123

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 4.793620090284227 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 75
         Function evaluations: 157
Results for this minimization:
  a = 2.562872401961523, c = 4.135337850513535, total energy = -17.042840115555123

Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 5.002038355079193 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 75
         Function evaluations: 156
Results for this minimization:
  a = 2.562872395757762, c = 4.1353378972742165, total energy = -17.042840115555123

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

 Final lattice Constants:
   a = 2.5628724036074226 Angstroms, c = 4.135337875456443 Angstroms, c/a = 1.613556

 Total energy: -17.042840115555126 eV

 Cohesive energy: -4.260710028888782 eV/atom

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