Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_002
Computed model cutoff of 3.350000000298037 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: -17.012456
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.553183165192607, total energy = -17.012456054363565

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: -17.012456
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.5531831697328022, total energy = -17.012456054363565

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: -17.012456
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5531831737607718, total energy = -17.012456054363565

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: -17.012456
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.5531831811182246, total energy = -17.01245605436356

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: -17.012456
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.553183165192607, total energy = -17.012456054363565

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: -17.012456
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5531831669621186, total energy = -17.01245605436356

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: -17.012456
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.553183165192605, total energy = -17.01245605436356

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: -17.012456
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.553183176089078, total energy = -17.012456054363568

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: -17.012456
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5531831786036507, total energy = -17.012456054363565

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: -17.012456
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5531831588596114, total energy = -17.012456054363557

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: -17.012456
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.553183180629276, total energy = -17.012456054363568

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: -17.012456
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.553183174505829, total energy = -17.012456054363565

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: -17.012456
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.5531831718981266, total energy = -17.012456054363565

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: -17.012456
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.553183173015714, total energy = -17.01245605436356

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: -17.012456
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.5531831637024873, total energy = -17.01245605436356

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: -17.012456
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.5531831710599358, total energy = -17.01245605436356

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: -17.012456
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.553183175390586, total energy = -17.012456054363568

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: -17.012456
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5531831753323786, total energy = -17.01245605436356

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: -17.012456
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.553183169459225, total energy = -17.012456054363565

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: -17.012456
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.553183165332301, total energy = -17.012456054363565

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: -17.012456
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5531831704080092, total energy = -17.012456054363565

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.55318318] Angstroms and c = 3.3354645340142794 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.012595
         Iterations: 66
         Function evaluations: 141
Results for this minimization:
  a = 2.555474113447894, c = 4.1618575598896115, total energy = -17.01259540793104

Attempting to perform relaxation using initial lattice constant guess of a = [2.55318318] Angstroms and c = 3.543931067390172 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.012595
         Iterations: 67
         Function evaluations: 146
Results for this minimization:
  a = 2.555474117636597, c = 4.161857584007723, total energy = -17.012595407931038

Attempting to perform relaxation using initial lattice constant guess of a = [2.55318318] Angstroms and c = 3.752397600766064 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.012595
         Iterations: 71
         Function evaluations: 148
Results for this minimization:
  a = 2.555474111576368, c = 4.16185755138799, total energy = -17.012595407931034

Attempting to perform relaxation using initial lattice constant guess of a = [2.55318318] Angstroms and c = 3.9608641341419566 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.012595
         Iterations: 68
         Function evaluations: 142
Results for this minimization:
  a = 2.5554741068335494, c = 4.161857606162331, total energy = -17.012595407931038

Attempting to perform relaxation using initial lattice constant guess of a = [2.55318318] Angstroms and c = 4.169330667517849 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.012595
         Iterations: 67
         Function evaluations: 142
Results for this minimization:
  a = 2.555474098851018, c = 4.161857600844997, total energy = -17.012595407931038

Attempting to perform relaxation using initial lattice constant guess of a = [2.55318318] Angstroms and c = 4.377797200893742 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.012595
         Iterations: 64
         Function evaluations: 139
Results for this minimization:
  a = 2.5554741128713214, c = 4.161857583418915, total energy = -17.012595407931034

Attempting to perform relaxation using initial lattice constant guess of a = [2.55318318] Angstroms and c = 4.586263734269634 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.012595
         Iterations: 70
         Function evaluations: 152
Results for this minimization:
  a = 2.5554741053786607, c = 4.161857597551973, total energy = -17.01259540793104

Attempting to perform relaxation using initial lattice constant guess of a = [2.55318318] Angstroms and c = 4.794730267645527 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.012595
         Iterations: 68
         Function evaluations: 149
Results for this minimization:
  a = 2.555474116576571, c = 4.161857572963581, total energy = -17.01259540793104

Attempting to perform relaxation using initial lattice constant guess of a = [2.55318318] Angstroms and c = 5.003196801021419 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.012595
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 2.555474101055342, c = 4.161857605001233, total energy = -17.012595407931038

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

 Final lattice Constants:
   a = 2.555474113447894 Angstroms, c = 4.1618575598896115 Angstroms, c/a = 1.628605

 Total energy: -17.01259540793104 eV

 Cohesive energy: -4.25314885198276 eV/atom

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