Element = Lattice = Model = Element: Nb
Lattice: hcp
Model: Sim_LAMMPS_ADP_StarikovSmirnova_2021_ZrNb__SM_993852507257_000
Computed model cutoff of 6.1969969983026765 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: 616.794256
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 1.8683836219832324, total energy = 616.7942564132321

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: -29.375408
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.9201933104544864, total energy = -29.37540824273138

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: 616.794256
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 1.868383713066578, total energy = 616.7942564132297

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: 616.794256
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 1.8683838089928053, total energy = 616.7942564132329

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: 616.794256
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 1.8683835983276378, total energy = 616.7942564132353

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: 616.794256
         Iterations: 33
         Function evaluations: 75
Results for this minimization:
  a = 1.8683836532756692, total energy = 616.794256413233

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: 616.794256
         Iterations: 31
         Function evaluations: 66
Results for this minimization:
  a = 1.868383715907112, total energy = 616.7942564132313

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: 616.794256
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 1.8683837108546868, total energy = 616.794256413233

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: 616.794256
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 1.86838362198323, total energy = 616.7942564132316

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: 616.794256
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 1.8683836080599567, total energy = 616.7942564132363

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: -29.375408
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.920193303748965, total energy = -29.37540824273144

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: -29.375408
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9201932917581863, total energy = -29.375408242731424

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: -29.375408
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9201933071017265, total energy = -29.37540824273139

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: -29.375408
         Iterations: 33
         Function evaluations: 75
Results for this minimization:
  a = 2.920193307101727, total energy = -29.375408242731396

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: -29.375408
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 2.9201933082193143, total energy = -29.37540824273138

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: -29.375408
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.920193314552307, total energy = -29.375408242731343

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: -29.375408
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.9201933071017256, total energy = -29.375408242731403

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: -29.375408
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 2.9201933031436056, total energy = -29.375408242731382

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: -29.375408
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.920193303748966, total energy = -29.375408242731428

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: -29.375408
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.920193303748965, total energy = -29.375408242731417

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: -29.375408
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.9201932758092872, total energy = -29.37540824273137

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: -29.375408
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.920193294668568, total energy = -29.37540824273137

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: -29.375408
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.9201933071017265, total energy = -29.3754082427314

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: -29.375408
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9201933071017234, total energy = -29.375408242731385

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: -29.375408
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.920193314552306, total energy = -29.375408242731346

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: -29.375408
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.920193308219315, total energy = -29.37540824273138

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: 2.750377
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 4.497950322832913, total energy = 2.7503773561886167

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: 2.750377
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 4.497950318269432, total energy = 2.7503773561886167

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: 2.750377
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 4.497950319573283, total energy = 2.7503773561886162

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: -29.375408
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.9201933164149514, total energy = -29.37540824273136

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: -0.167671
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 5.9972761591896395, total energy = -0.1676712493532068

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: -0.167671
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 5.99727615924203, total energy = -0.1676712493532068

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: -0.167671
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 5.9972761584213, total energy = -0.1676712493532068

Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.167671
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 5.997276159870671, total energy = -0.16767124935320676

Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.167671
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 5.997276159748436, total energy = -0.1676712493532067

Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.167671
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 5.99727615782467, total energy = -0.16767124935320674

Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.167671
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 5.997276158601746, total energy = -0.16767124935320676

Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.167671
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 5.997276158508612, total energy = -0.16767124935320674

Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.167671
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 5.997276160051116, total energy = -0.16767124935320674

Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.167671
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 5.997276160062755, total energy = -0.16767124935320674

Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.167671
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 5.997276159748434, total energy = -0.1676712493532068

Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.167671
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 5.9972761585260725, total energy = -0.16767124935320676

Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.167671
         Iterations: 34
         Function evaluations: 69
Results for this minimization:
  a = 5.997276159469038, total energy = -0.16767124935320674

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.9201933] Angstroms and c = 3.8149245570545127 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.377381
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 2.912706172339731, c = 4.798545417465721, total energy = -29.377380600889577

Attempting to perform relaxation using initial lattice constant guess of a = [2.9201933] Angstroms and c = 4.05335734187042 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.377381
         Iterations: 77
         Function evaluations: 159
Results for this minimization:
  a = 2.912706160015429, c = 4.798545426701118, total energy = -29.37738060088958

Attempting to perform relaxation using initial lattice constant guess of a = [2.9201933] Angstroms and c = 4.291790126686328 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.377381
         Iterations: 65
         Function evaluations: 145
Results for this minimization:
  a = 2.9127061910826075, c = 4.798545423332742, total energy = -29.377380600889566

Attempting to perform relaxation using initial lattice constant guess of a = [2.9201933] Angstroms and c = 4.530222911502235 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.377381
         Iterations: 64
         Function evaluations: 144
Results for this minimization:
  a = 2.9127061683282616, c = 4.798545474770295, total energy = -29.377380600889577

Attempting to perform relaxation using initial lattice constant guess of a = [2.9201933] Angstroms and c = 4.768655696318142 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.377381
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 2.9127061817943174, c = 4.798545445103391, total energy = -29.37738060088959

Attempting to perform relaxation using initial lattice constant guess of a = [2.9201933] Angstroms and c = 5.0070884811340495 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.377381
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 2.9127061490174553, c = 4.798545451103501, total energy = -29.377380600889566

Attempting to perform relaxation using initial lattice constant guess of a = [2.9201933] Angstroms and c = 5.245521265949957 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.377381
         Iterations: 71
         Function evaluations: 154
Results for this minimization:
  a = 2.912706167222628, c = 4.798545384803316, total energy = -29.377380600889552

Attempting to perform relaxation using initial lattice constant guess of a = [2.9201933] Angstroms and c = 5.483954050765864 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.377381
         Iterations: 67
         Function evaluations: 149
Results for this minimization:
  a = 2.9127062076528394, c = 4.798545369318063, total energy = -29.377380600889534

Attempting to perform relaxation using initial lattice constant guess of a = [2.9201933] Angstroms and c = 5.722386835581771 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.377381
         Iterations: 75
         Function evaluations: 158
Results for this minimization:
  a = 2.9127061464065465, c = 4.798545458326518, total energy = -29.377380600889534

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

 Final lattice Constants:
   a = 2.9127061817943174 Angstroms, c = 4.798545445103391 Angstroms, c/a = 1.647453

 Total energy: -29.37738060088959 eV

 Cohesive energy: -7.344345150222398 eV/atom

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