Element = Lattice = Model = Element: Zr
Lattice: hcp
Model: MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_001
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: 32
         Function evaluations: 68
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 = 3.1999999890103936, total energy = -25.440000000229197

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: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.1999999830033623, 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: 75
Results for this minimization:
  a = 3.1999999829800805, total energy = -25.440000000229197

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 = 3.199999990500509, 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: 74
Results for this minimization:
  a = 3.199999998882412, total energy = -25.440000000229194

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: 72
Results for this minimization:
  a = 3.199999987031333, total energy = -25.4400000002292

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: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.1999999851104786, total energy = -25.4400000002292

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: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.200000006332993, 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: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.1999999939464043, total energy = -25.440000000229197

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: 74
Results for this minimization:
  a = 3.199999999057034, total energy = -25.440000000229194

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: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.199999992211815, 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: 80
Results for this minimization:
  a = 3.1999999836087203, total energy = -25.440000000229194

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: 79
Results for this minimization:
  a = 3.1999999965075396, total energy = -25.440000000229194

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: 78
Results for this minimization:
  a = 3.19999999376014, 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: 79
Results for this minimization:
  a = 3.199999987467888, total energy = -25.440000000229197

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: 83
Results for this minimization:
  a = 3.199999999254942, 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: 82
Results for this minimization:
  a = 3.2000000029802287, total energy = -25.44000000022919

==============================================================================
==============================================================================
 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: 70
         Function evaluations: 148
Results for this minimization:
  a = 3.230803997004283, c = 5.125233718691575, total energy = -25.455476508076245

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: 70
         Function evaluations: 151
Results for this minimization:
  a = 3.230803994989583, c = 5.125233731501908, total energy = -25.45547650807624

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: 72
         Function evaluations: 150
Results for this minimization:
  a = 3.230803979719767, c = 5.125233761320624, total energy = -25.455476508076234

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: 65
         Function evaluations: 142
Results for this minimization:
  a = 3.2308039831115365, c = 5.1252337629383495, total energy = -25.45547650807624

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: 65
         Function evaluations: 140
Results for this minimization:
  a = 3.230803992743301, c = 5.125233763935031, 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: 142
Results for this minimization:
  a = 3.2308039850612262, c = 5.1252337426185255, total energy = -25.455476508076238

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: 72
         Function evaluations: 156
Results for this minimization:
  a = 3.230804006673573, c = 5.125233745293156, total energy = -25.455476508076234

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: 76
         Function evaluations: 156
Results for this minimization:
  a = 3.230803995146686, c = 5.125233711319724, 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: 72
         Function evaluations: 157
Results for this minimization:
  a = 3.230803992094032, c = 5.125233725535761, total energy = -25.455476508076245

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

 Final lattice Constants:
   a = 3.230803997004283 Angstroms, c = 5.125233718691575 Angstroms, c/a = 1.586365

 Total energy: -25.455476508076245 eV

 Cohesive energy: -6.363869127019061 eV/atom

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