Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000
Computed model cutoff of 3.3456001421809334 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: -16.617905
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5787662506103555, total energy = -16.61790547072861

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: -16.617905
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.578766264766454, total energy = -16.617905470728612

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: -16.617905
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.578766265884042, total energy = -16.617905470728616

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: -16.617905
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.57876626825892, total energy = -16.617905470728612

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: -16.617905
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5787662709131864, total energy = -16.61790547072861

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: -16.617905
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5787662709131856, total energy = -16.617905470728612

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: -16.617905
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5787662591785194, total energy = -16.61790547072861

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: -16.617905
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.5787662602961063, total energy = -16.617905470728612

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: -16.617905
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.5787662558257605, total energy = -16.617905470728612

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: -16.617905
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5787662677466874, total energy = -16.61790547072861

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: -16.617905
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5787662596325394, total energy = -16.617905470728612

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: -16.617905
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 2.5787662681192165, total energy = -16.61790547072861

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: -16.617905
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.5787662646034732, total energy = -16.617905470728616

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: -16.617905
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.5787662660237407, total energy = -16.61790547072861

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: -16.617905
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.5787662615999576, total energy = -16.617905470728612

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: -16.617905
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.578766269609331, total energy = -16.617905470728612

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: -16.617905
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.5787662668619293, total energy = -16.617905470728612

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: -16.617905
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5787662621587515, total energy = -16.61790547072861

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: -16.617905
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.5787662684917443, total energy = -16.61790547072861

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: -16.617905
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5787662580609307, total energy = -16.61790547072861

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: -16.617905
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5787662577116848, total energy = -16.617905470728612

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.57876627] Angstroms and c = 3.3688861425697274 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.618028
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 2.5808951700151406, c = 4.204164316710505, total energy = -16.618027986490965

Attempting to perform relaxation using initial lattice constant guess of a = [2.57876627] Angstroms and c = 3.5794415264803354 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.618028
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 2.5808951905836577, c = 4.204164269821662, total energy = -16.61802798649097

Attempting to perform relaxation using initial lattice constant guess of a = [2.57876627] Angstroms and c = 3.7899969103909434 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.618028
         Iterations: 70
         Function evaluations: 143
Results for this minimization:
  a = 2.5808951767309503, c = 4.204164263331252, total energy = -16.61802798649097

Attempting to perform relaxation using initial lattice constant guess of a = [2.57876627] Angstroms and c = 4.000552294301551 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.618028
         Iterations: 67
         Function evaluations: 143
Results for this minimization:
  a = 2.5808951875739874, c = 4.204164254179698, total energy = -16.61802798649097

Attempting to perform relaxation using initial lattice constant guess of a = [2.57876627] Angstroms and c = 4.2111076782121595 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.618028
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 2.5808951778828186, c = 4.204164275513531, total energy = -16.618027986490972

Attempting to perform relaxation using initial lattice constant guess of a = [2.57876627] Angstroms and c = 4.421663062122768 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.618028
         Iterations: 69
         Function evaluations: 150
Results for this minimization:
  a = 2.5808951912301277, c = 4.204164264605075, total energy = -16.61802798649097

Attempting to perform relaxation using initial lattice constant guess of a = [2.57876627] Angstroms and c = 4.6322184460333755 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.618028
         Iterations: 74
         Function evaluations: 156
Results for this minimization:
  a = 2.580895180021608, c = 4.204164282954899, total energy = -16.61802798649097

Attempting to perform relaxation using initial lattice constant guess of a = [2.57876627] Angstroms and c = 4.842773829943983 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.618028
         Iterations: 74
         Function evaluations: 158
Results for this minimization:
  a = 2.5808951968845353, c = 4.2041642527155645, total energy = -16.61802798649097

Attempting to perform relaxation using initial lattice constant guess of a = [2.57876627] Angstroms and c = 5.0533292138545916 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.618028
         Iterations: 68
         Function evaluations: 149
Results for this minimization:
  a = 2.5808951862111025, c = 4.204164302138393, total energy = -16.618027986490972

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

 Final lattice Constants:
   a = 2.5808951778828186 Angstroms, c = 4.204164275513531 Angstroms, c/a = 1.628956

 Total energy: -16.618027986490972 eV

 Cohesive energy: -4.154506996622743 eV/atom

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