Element = Lattice = Model = Element: Nb
Lattice: hcp
Model: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_001
Computed model cutoff of 4.599999997057051 Angstroms
Computed isolated atomic energy of 0.0 eV for species Nb

==============================================================================
==============================================================================
 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: -16.866253
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5481663584709198, total energy = -16.866252606641517

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: -16.866253
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5481663502752774, total energy = -16.866252606641513

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: -16.866253
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.5481663458049297, total energy = -16.86625260664151

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: -16.866253
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.5481663602404336, total energy = -16.86625260664152

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: -16.866253
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.548166370391848, total energy = -16.86625260664151

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: -16.866253
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5481663540005703, total energy = -16.86625260664151

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: -16.866253
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.5481663511018273, total energy = -16.86625260664151

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: -16.866253
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.5481663458049297, total energy = -16.86625260664151

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: -16.866253
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.548166370391847, total energy = -16.86625260664151

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: -16.866253
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5481663608923557, total energy = -16.86625260664152

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: -16.866253
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.548166370391846, total energy = -16.86625260664151

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: -16.866253
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.5481663648039103, total energy = -16.866252606641513

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: -16.866253
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.54816634953022, total energy = -16.866252606641517

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: -16.866253
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.5481663458049297, total energy = -16.86625260664151

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: -16.866253
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.548166354990098, total energy = -16.86625260664151

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: -16.866253
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.548166345214122, total energy = -16.866252606641513

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: -16.866253
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.548166350275277, total energy = -16.866252606641513

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: -16.866253
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.548166346095968, total energy = -16.866252606641517

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: -16.866253
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.5481663540005677, total energy = -16.86625260664151

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: -16.866253
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.548166358500019, total energy = -16.866252606641517

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: -16.866253
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.5481663696002212, total energy = -16.866252606641517

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: -16.866253
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.548166361229958, total energy = -16.866252606641513

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: -16.866253
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5481663458049297, total energy = -16.866252606641503

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: -16.866253
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5481663672253454, total energy = -16.866252606641506

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: -16.866253
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.548166349530219, total energy = -16.866252606641513

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: -16.866253
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.548166357871379, total energy = -16.866252606641513

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: -16.866253
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.548166362475601, total energy = -16.866252606641517

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: -16.866253
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.548166371881962, total energy = -16.866252606641506

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: -16.866253
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.548166362848128, total energy = -16.866252606641513

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: -16.866253
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.548166363965718, total energy = -16.866252606641506

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.54816636] Angstroms and c = 3.32891059323418 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.867307
         Iterations: 74
         Function evaluations: 160
Results for this minimization:
  a = 2.564332296108609, c = 4.109496964016795, total energy = -16.86730713435918

Attempting to perform relaxation using initial lattice constant guess of a = [2.54816636] Angstroms and c = 3.536967505311316 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.867307
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 2.5643323184745888, c = 4.109496904764383, total energy = -16.86730713435918

Attempting to perform relaxation using initial lattice constant guess of a = [2.54816636] Angstroms and c = 3.745024417388452 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.867307
         Iterations: 70
         Function evaluations: 146
Results for this minimization:
  a = 2.564332324124449, c = 4.109496881257307, total energy = -16.867307134359177

Attempting to perform relaxation using initial lattice constant guess of a = [2.54816636] Angstroms and c = 3.953081329465588 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.867307
         Iterations: 62
         Function evaluations: 141
Results for this minimization:
  a = 2.564332297936909, c = 4.109496976853047, total energy = -16.867307134359173

Attempting to perform relaxation using initial lattice constant guess of a = [2.54816636] Angstroms and c = 4.161138241542725 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.867307
         Iterations: 66
         Function evaluations: 145
Results for this minimization:
  a = 2.564332311961914, c = 4.109496885006787, total energy = -16.867307134359173

Attempting to perform relaxation using initial lattice constant guess of a = [2.54816636] Angstroms and c = 4.36919515361986 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.867307
         Iterations: 71
         Function evaluations: 155
Results for this minimization:
  a = 2.5643323078826556, c = 4.109496883146557, total energy = -16.86730713435918

Attempting to perform relaxation using initial lattice constant guess of a = [2.54816636] Angstroms and c = 4.577252065696996 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.867307
         Iterations: 71
         Function evaluations: 157
Results for this minimization:
  a = 2.564332327297985, c = 4.10949690030939, total energy = -16.867307134359177

Attempting to perform relaxation using initial lattice constant guess of a = [2.54816636] Angstroms and c = 4.785308977774132 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.867307
         Iterations: 75
         Function evaluations: 159
Results for this minimization:
  a = 2.564332302340155, c = 4.109496887197103, total energy = -16.867307134359173

Attempting to perform relaxation using initial lattice constant guess of a = [2.54816636] Angstroms and c = 4.993365889851269 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.867307
         Iterations: 77
         Function evaluations: 163
Results for this minimization:
  a = 2.564332325198035, c = 4.109496871338554, total energy = -16.867307134359173

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

 Final lattice Constants:
   a = 2.564332296108609 Angstroms, c = 4.109496964016795 Angstroms, c/a = 1.602560

 Total energy: -16.86730713435918 eV

 Cohesive energy: -4.216826783589795 eV/atom

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