Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_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 = 2.5525920029729634, total energy = -17.040684185106578

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: 82
Results for this minimization:
  a = 2.5525920086656706, total energy = -17.040684185106578

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: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.5525920167565346, total energy = -17.04068418510657

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: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.552592007676145, total energy = -17.040684185106574

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: 77
Results for this minimization:
  a = 2.5525920107960722, total energy = -17.04068418510657

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: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.552592016290875, total energy = -17.040684185106574

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: 77
Results for this minimization:
  a = 2.552592009305955, total energy = -17.040684185106578

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: 75
Results for this minimization:
  a = 2.5525920025538653, total energy = -17.040684185106574

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: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.552592009305955, total energy = -17.040684185106574

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: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.5525920119136583, total energy = -17.040684185106574

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: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5525920119136583, total energy = -17.040684185106574

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 = 2.552591994404792, total energy = -17.04068418510657

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: 70
Results for this minimization:
  a = 2.552592009305954, total energy = -17.040684185106578

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: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.5525920116691854, total energy = -17.040684185106578

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 = 2.552592012286186, total energy = -17.040684185106578

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: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.5525920210406174, total energy = -17.040684185106574

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: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5525920119136556, total energy = -17.040684185106578

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: 77
Results for this minimization:
  a = 2.5525920069776475, total energy = -17.040684185106574

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: 73
Results for this minimization:
  a = 2.5525920126587147, total energy = -17.040684185106574

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: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5525920035317533, total energy = -17.040684185106578

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: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.552592009305953, total energy = -17.040684185106578

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: 78
Results for this minimization:
  a = 2.5525920093059518, total energy = -17.04068418510657

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 = 2.5525920025538653, total energy = -17.040684185106574

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: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.552592002425806, total energy = -17.04068418510658

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 = 2.552592003345488, total energy = -17.040684185106578

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.552592] Angstroms and c = 3.3346922279746054 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 2.5628724051834846, c = 4.135337882415846, total energy = -17.042840115672295

Attempting to perform relaxation using initial lattice constant guess of a = [2.552592] Angstroms and c = 3.5431104922230183 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 64
         Function evaluations: 140
Results for this minimization:
  a = 2.5628723968686744, c = 4.135337881914514, total energy = -17.042840115672295

Attempting to perform relaxation using initial lattice constant guess of a = [2.552592] Angstroms and c = 3.7515287564714312 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 68
         Function evaluations: 147
Results for this minimization:
  a = 2.5628723923163186, c = 4.13533785446319, total energy = -17.042840115672295

Attempting to perform relaxation using initial lattice constant guess of a = [2.552592] Angstroms and c = 3.959947020719844 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 66
         Function evaluations: 139
Results for this minimization:
  a = 2.562872390674109, c = 4.13533783802834, total energy = -17.042840115672288

Attempting to perform relaxation using initial lattice constant guess of a = [2.552592] Angstroms and c = 4.168365284968257 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 68
         Function evaluations: 144
Results for this minimization:
  a = 2.562872400301451, c = 4.13533785674271, total energy = -17.0428401156723

Attempting to perform relaxation using initial lattice constant guess of a = [2.552592] Angstroms and c = 4.37678354921667 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 65
         Function evaluations: 145
Results for this minimization:
  a = 2.5628724141137615, c = 4.1353378561410885, total energy = -17.042840115672295

Attempting to perform relaxation using initial lattice constant guess of a = [2.552592] Angstroms and c = 4.585201813465083 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 71
         Function evaluations: 148
Results for this minimization:
  a = 2.562872416293959, c = 4.135337841131895, total energy = -17.0428401156723

Attempting to perform relaxation using initial lattice constant guess of a = [2.552592] Angstroms and c = 4.793620077713496 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 70
         Function evaluations: 151
Results for this minimization:
  a = 2.562872395801964, c = 4.1353379017263405, total energy = -17.04284011567229

Attempting to perform relaxation using initial lattice constant guess of a = [2.552592] Angstroms and c = 5.002038341961908 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.042840
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 2.5628724050971314, c = 4.135337832876848, total energy = -17.0428401156723

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

 Final lattice Constants:
   a = 2.562872400301451 Angstroms, c = 4.13533785674271 Angstroms, c/a = 1.613556

 Total energy: -17.0428401156723 eV

 Cohesive energy: -4.260710028918075 eV/atom

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