Element = Lattice = Model = Element: Nb
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 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: -29.344065
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.9469988838769536, total energy = -29.344065459233214

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: -29.344065
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.9469989051227454, total energy = -29.344065459233214

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: -29.344065
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.9469988867640495, total energy = -29.344065459233207

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: -29.344065
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.9469988776953033, total energy = -29.344065459233207

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: -29.344065
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.946998892724517, total energy = -29.34406545923321

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: -29.344065
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.946998898946915, total energy = -29.344065459233207

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: -29.344065
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.9469988688826554, total energy = -29.344065459233196

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: -29.344065
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.9469989016652107, total energy = -29.344065459233203

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: -29.344065
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.946998906135562, total energy = -29.344065459233203

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: -29.344065
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9469988971948644, total energy = -29.34406545923321

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: -29.344065
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.9469988882541664, total energy = -29.344065459233224

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: -29.344065
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.9469988926139177, total energy = -29.34406545923321

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: -29.344065
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.9469988830387592, total energy = -29.34406545923321

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: -29.344065
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.9469988714903605, total energy = -29.344065459233207

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: -29.344065
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.9469988759025005, total energy = -29.3440654592332

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: -29.344065
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.9469988828524953, total energy = -29.34406545923321

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: -29.344065
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.9469988927245137, total energy = -29.34406545923321

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: -29.344065
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.9469988867640495, total energy = -29.344065459233207

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: -29.344065
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.94699888555333, total energy = -29.34406545923322

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: -29.344065
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.94699890166521, total energy = -29.344065459233207

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: -29.344065
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.9469988688826545, total energy = -29.344065459233203

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: -29.344065
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9469988982891655, total energy = -29.344065459233207

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: -29.344065
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9469989016652107, total energy = -29.344065459233203

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: -29.344065
         Iterations: 35
         Function evaluations: 72
Results for this minimization:
  a = 2.946998882084151, total energy = -29.344065459233203

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: -29.344065
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.9469989061355584, total energy = -29.344065459233192

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: -29.344065
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.9469988879398454, total energy = -29.344065459233203

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: -29.344065
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.946998897194861, total energy = -29.344065459233214

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: -29.344065
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.9469988776836544, total energy = -29.3440654592332

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: -29.344065
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.9469988865777825, total energy = -29.344065459233217

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: -29.344065
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.9469988670200102, total energy = -29.34406545923319

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: -29.344065
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.946998894494028, total energy = -29.34406545923321

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: -29.344065
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.9469988988712403, total energy = -29.3440654592332

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: -29.344065
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.9469988821074367, total energy = -29.344065459233203

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: -29.344065
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.9469988849013995, total energy = -29.34406545923321

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.94699889] Angstroms and c = 3.8499432260117388 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.346004
         Iterations: 74
         Function evaluations: 159
Results for this minimization:
  a = 2.9668670681290257, c = 4.748540709315714, total energy = -29.34600435363624

Attempting to perform relaxation using initial lattice constant guess of a = [2.94699889] Angstroms and c = 4.090564677637472 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.346004
         Iterations: 75
         Function evaluations: 162
Results for this minimization:
  a = 2.9668670805953763, c = 4.748540723538244, total energy = -29.34600435363624

Attempting to perform relaxation using initial lattice constant guess of a = [2.94699889] Angstroms and c = 4.331186129263205 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.346004
         Iterations: 72
         Function evaluations: 157
Results for this minimization:
  a = 2.9668671037561376, c = 4.74854064579493, total energy = -29.346004353636236

Attempting to perform relaxation using initial lattice constant guess of a = [2.94699889] Angstroms and c = 4.5718075808889385 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.346004
         Iterations: 71
         Function evaluations: 147
Results for this minimization:
  a = 2.9668670879102716, c = 4.748540704913607, total energy = -29.346004353636236

Attempting to perform relaxation using initial lattice constant guess of a = [2.94699889] Angstroms and c = 4.812429032514672 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.346004
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 2.9668670930420387, c = 4.7485406760702356, total energy = -29.346004353636243

Attempting to perform relaxation using initial lattice constant guess of a = [2.94699889] Angstroms and c = 5.053050484140405 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.346004
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 2.9668671053673314, c = 4.748540601934529, total energy = -29.346004353636232

Attempting to perform relaxation using initial lattice constant guess of a = [2.94699889] Angstroms and c = 5.293671935766138 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.346004
         Iterations: 70
         Function evaluations: 154
Results for this minimization:
  a = 2.9668671498721313, c = 4.748540553877545, total energy = -29.34600435363622

Attempting to perform relaxation using initial lattice constant guess of a = [2.94699889] Angstroms and c = 5.534293387391871 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.346004
         Iterations: 76
         Function evaluations: 156
Results for this minimization:
  a = 2.9668671272490004, c = 4.748540634452883, total energy = -29.34600435363623

Attempting to perform relaxation using initial lattice constant guess of a = [2.94699889] Angstroms and c = 5.774914839017605 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.346004
         Iterations: 75
         Function evaluations: 158
Results for this minimization:
  a = 2.966867096931351, c = 4.748540793080938, total energy = -29.34600435363621

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

 Final lattice Constants:
   a = 2.9668670930420387 Angstroms, c = 4.7485406760702356 Angstroms, c/a = 1.600524

 Total energy: -29.346004353636243 eV

 Cohesive energy: -7.336501088409061 eV/atom

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