Element = Lattice = Model = Element: Hf
Lattice: hcp
Model: Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000
Computed model cutoff of 4.999999989494702 Angstroms
Computed isolated atomic energy of 0.0 eV for species Hf

==============================================================================
==============================================================================
 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: -25.875538
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.2316268198192173, total energy = -25.875537927106134

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: -25.875538
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.2316267985850553, total energy = -25.875537927106127

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: -25.875538
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.231626819819212, total energy = -25.875537927106123

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: -25.875538
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.231626827013687, total energy = -25.87553792710614

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: -25.875538
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.2316268150694705, total energy = -25.875537927106137

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: -25.875538
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.231626810878518, total energy = -25.875537927106127

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: -25.875538
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.2316268112044777, total energy = -25.87553792710612

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: -25.875538
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.2316268254071474, total energy = -25.87553792710613

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: -25.875538
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.231626815348867, total energy = -25.875537927106127

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: -25.875538
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 3.2316268314840295, total energy = -25.875537927106127

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: -25.875538
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.2316268355702054, total energy = -25.875537927106123

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: -25.875538
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.2316268146387293, total energy = -25.875537927106127

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: -25.875538
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.231626819819212, total energy = -25.87553792710613

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: -25.875538
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.2316268050111847, total energy = -25.875537927106134

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: -25.875538
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.231626819138184, total energy = -25.875537927106127

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: -25.875538
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.231626811489696, total energy = -25.875537927106127

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: -25.875538
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.2316268108785158, total energy = -25.875537927106127

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: -25.875538
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 3.231626821216196, total energy = -25.87553792710614

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: -25.875538
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.2316268005874016, total energy = -25.87553792710612

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: -25.875538
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.2316268287599086, total energy = -25.875537927106123

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: -25.875538
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.2316268115304405, total energy = -25.875537927106134

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: -25.875538
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.2316268146038047, total energy = -25.875537927106127

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: -25.875538
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.231626819644589, total energy = -25.87553792710614

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: -25.875538
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.231626826152204, total energy = -25.875537927106137

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: -25.875538
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.231626798212527, total energy = -25.875537927106112

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: -25.875538
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.2316268222115463, total energy = -25.875537927106127

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: -25.875538
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.231626832671462, total energy = -25.875537927106137

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: -25.875538
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.2316268235299503, total energy = -25.875537927106127

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: -25.875538
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.2316268419614036, total energy = -25.875537927106127

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: -25.875538
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.231626819074153, total energy = -25.875537927106137

Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -25.875538
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.2316268073394907, total energy = -25.87553792710613

Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -25.875538
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.231626810424493, total energy = -25.875537927106137

Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -25.875538
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.2316268235445023, total energy = -25.87553792710613

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.23162683] Angstroms and c = 4.221779608145587 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.875538
         Iterations: 74
         Function evaluations: 162
Results for this minimization:
  a = 3.231626816227751, c = 5.27722450606875, total energy = -25.875537927106134

Attempting to perform relaxation using initial lattice constant guess of a = [3.23162683] Angstroms and c = 4.485640833654686 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.875538
         Iterations: 73
         Function evaluations: 154
Results for this minimization:
  a = 3.2316268000139923, c = 5.277224529600309, total energy = -25.875537927106134

Attempting to perform relaxation using initial lattice constant guess of a = [3.23162683] Angstroms and c = 4.749502059163785 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.875538
         Iterations: 67
         Function evaluations: 144
Results for this minimization:
  a = 3.23162682309283, c = 5.277224585255849, total energy = -25.875537927106123

Attempting to perform relaxation using initial lattice constant guess of a = [3.23162683] Angstroms and c = 5.0133632846728835 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.875538
         Iterations: 70
         Function evaluations: 150
Results for this minimization:
  a = 3.2316268094317535, c = 5.277224523331906, total energy = -25.87553792710613

Attempting to perform relaxation using initial lattice constant guess of a = [3.23162683] Angstroms and c = 5.277224510181982 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.875538
         Iterations: 65
         Function evaluations: 142
Results for this minimization:
  a = 3.231626822881158, c = 5.277224517119347, total energy = -25.87553792710613

Attempting to perform relaxation using initial lattice constant guess of a = [3.23162683] Angstroms and c = 5.541085735691081 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.875538
         Iterations: 73
         Function evaluations: 151
Results for this minimization:
  a = 3.2316268314967687, c = 5.277224464008482, total energy = -25.875537927106134

Attempting to perform relaxation using initial lattice constant guess of a = [3.23162683] Angstroms and c = 5.80494696120018 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.875538
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 3.2316268017870047, c = 5.277224540686781, total energy = -25.87553792710613

Attempting to perform relaxation using initial lattice constant guess of a = [3.23162683] Angstroms and c = 6.068808186709279 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.875538
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 3.2316267981614732, c = 5.2772245359418815, total energy = -25.87553792710613

Attempting to perform relaxation using initial lattice constant guess of a = [3.23162683] Angstroms and c = 6.332669412218378 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.875538
         Iterations: 77
         Function evaluations: 161
Results for this minimization:
  a = 3.2316268134144064, c = 5.277224449448607, total energy = -25.87553792710613

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

 Final lattice Constants:
   a = [3.23162683] Angstroms, c = [5.27722451] Angstroms, c/a = 1.632993

 Total energy: -25.87553792710614 eV

 Cohesive energy: -6.468884481776535 eV/atom

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