Element = Lattice = Model = Element: Zr
Lattice: hcp
Model: MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_000
Computed model cutoff of 5.000000004544876 Angstroms
Computed isolated atomic energy of 0.0 eV for species Zr

==============================================================================
==============================================================================
 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: -25.440000
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.199999981373553, total energy = -25.440000000229208

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: -25.440000
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.1999999903142453, total energy = -25.440000000229205

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: -25.440000
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.199999999254942, total energy = -25.440000000229194

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: -25.440000
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.1999999959953205, total energy = -25.440000000229205

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: -25.440000
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.1999999970197717, total energy = -25.440000000229197

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: -25.440000
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.2000000029802345, total energy = -25.440000000229194

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: -25.440000
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.1999999937601395, total energy = -25.440000000229197

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: -25.440000
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.199999999254942, total energy = -25.440000000229197

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: -25.440000
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.19999999944121, total energy = -25.440000000229197

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: -25.440000
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.19999999292195, total energy = -25.440000000229197

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: -25.440000
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.1999999972293156, total energy = -25.440000000229197

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: -25.440000
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.199999986682086, total energy = -25.440000000229194

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: -25.440000
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.199999994598329, total energy = -25.4400000002292

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: -25.440000
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.2000000038649894, total energy = -25.440000000229194

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: -25.440000
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.2000000011175884, total energy = -25.440000000229194

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: -25.440000
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.199999989988282, total energy = -25.440000000229197

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: -25.440000
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.199999989196659, total energy = -25.440000000229197

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: -25.440000
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.1999999936670065, total energy = -25.440000000229194

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: -25.440000
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.1999999787658453, total energy = -25.440000000229194

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: -25.440000
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.1999999829800805, total energy = -25.440000000229194

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: -25.440000
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.1999999996274706, total energy = -25.440000000229194

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: -25.440000
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.199999998882412, total energy = -25.440000000229197

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: -25.440000
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.199999987380579, total energy = -25.440000000229197

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: -25.440000
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.1999999970197663, total energy = -25.440000000229194

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: -25.440000
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.1999999940395347, total energy = -25.440000000229194

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: -25.440000
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.2000000031664975, total energy = -25.44000000022919

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: -25.440000
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.199999990151262, total energy = -25.440000000229197

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: -25.440000
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.199999981923611, total energy = -25.440000000229194

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: -25.440000
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.199999983818268, total energy = -25.440000000229197

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: -25.440000
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.1999999949999616, total energy = -25.4400000002292

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: -25.440000
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.199999995529653, total energy = -25.440000000229194

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: -25.440000
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.19999998360872, total energy = -25.44000000022919

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: -25.440000
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.19999997317791, total energy = -25.440000000229194

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: -25.440000
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.1999999896157494, total energy = -25.4400000002292

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.19999998] Angstroms and c = 4.18046247001647 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.455477
         Iterations: 71
         Function evaluations: 151
Results for this minimization:
  a = 3.2308039822249572, c = 5.125233745890764, total energy = -25.455476508076238

Attempting to perform relaxation using initial lattice constant guess of a = [3.19999998] Angstroms and c = 4.441741374392499 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.455477
         Iterations: 71
         Function evaluations: 147
Results for this minimization:
  a = 3.230804000989746, c = 5.125233734939046, total energy = -25.455476508076238

Attempting to perform relaxation using initial lattice constant guess of a = [3.19999998] Angstroms and c = 4.703020278768528 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.455477
         Iterations: 70
         Function evaluations: 148
Results for this minimization:
  a = 3.230803998683185, c = 5.125233723558618, total energy = -25.455476508076238

Attempting to perform relaxation using initial lattice constant guess of a = [3.19999998] Angstroms and c = 4.964299183144557 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.455477
         Iterations: 68
         Function evaluations: 149
Results for this minimization:
  a = 3.2308039842494893, c = 5.1252337297288975, total energy = -25.455476508076245

Attempting to perform relaxation using initial lattice constant guess of a = [3.19999998] Angstroms and c = 5.225578087520586 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.455477
         Iterations: 64
         Function evaluations: 140
Results for this minimization:
  a = 3.2308039763122016, c = 5.125233757831665, total energy = -25.455476508076238

Attempting to perform relaxation using initial lattice constant guess of a = [3.19999998] Angstroms and c = 5.486856991896615 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.455477
         Iterations: 66
         Function evaluations: 150
Results for this minimization:
  a = 3.23080397346061, c = 5.125233745887378, total energy = -25.455476508076245

Attempting to perform relaxation using initial lattice constant guess of a = [3.19999998] Angstroms and c = 5.748135896272644 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.455477
         Iterations: 69
         Function evaluations: 150
Results for this minimization:
  a = 3.2308039845317227, c = 5.125233757494373, total energy = -25.45547650807624

Attempting to perform relaxation using initial lattice constant guess of a = [3.19999998] Angstroms and c = 6.009414800648673 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.455477
         Iterations: 73
         Function evaluations: 152
Results for this minimization:
  a = 3.2308039895537037, c = 5.125233741294102, total energy = -25.455476508076238

Attempting to perform relaxation using initial lattice constant guess of a = [3.19999998] Angstroms and c = 6.270693705024702 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.455477
         Iterations: 68
         Function evaluations: 148
Results for this minimization:
  a = 3.2308039776581987, c = 5.125233770323178, total energy = -25.45547650807623

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

 Final lattice Constants:
   a = 3.2308039842494893 Angstroms, c = 5.1252337297288975 Angstroms, c/a = 1.586365

 Total energy: -25.455476508076245 eV

 Cohesive energy: -6.363869127019061 eV/atom

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