Element = Lattice = Model = Element: Zr
Lattice: hcp
Model: Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000
Computed model cutoff of 6.1969969983026765 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: -25.874008
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.203716945648198, total energy = -25.874008180296652

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: -25.874008
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.2037169755029025, total energy = -25.87400818029671

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: -25.874008
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.203716978430748, total energy = -25.874008180296677

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: -25.874008
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.203717015217998, total energy = -25.87400818029664

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: -25.874008
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.203716979920868, total energy = -25.874008180296684

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: -25.874008
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.203716987650844, total energy = -25.87400818029668

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: -25.874008
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.2037169728428116, total energy = -25.87400818029667

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: -25.874008
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.2037169877439737, total energy = -25.874008180296663

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: -25.874008
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.2037169843912157, total energy = -25.87400818029666

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: -25.874008
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.2037169993855077, total energy = -25.874008180296645

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: -25.874008
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.2037169755029025, total energy = -25.874008180296666

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: -25.874008
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.203716991841791, total energy = -25.87400818029664

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: -25.874008
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.203716978430748, total energy = -25.87400818029666

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: -25.874008
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.203716983273626, total energy = -25.874008180296652

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: -25.874008
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.2037169778253896, total energy = -25.874008180296666

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: -25.874008
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.2037169907242067, total energy = -25.874008180296645

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: -25.874008
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.203716984391213, total energy = -25.87400818029665

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: -25.874008
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 3.203716986172367, total energy = -25.874008180296652

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: -25.874008
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 3.203716987650841, total energy = -25.874008180296645

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: -25.874008
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.2037169519811863, total energy = -25.87400818029665

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: -25.874008
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.2037169728428116, total energy = -25.874008180296663

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: -25.874008
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.2037169811548654, total energy = -25.87400818029665

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: -25.874008
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.2037169877439737, total energy = -25.87400818029665

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: -25.874008
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.2037169534713024, total energy = -25.874008180296656

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: -25.874008
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.2037169903516762, total energy = -25.87400818029665

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: -25.874008
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.203716991655529, total energy = -25.87400818029664

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: -25.874008
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.2037169788032753, total energy = -25.87400818029666

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: -25.874008
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.2037169730465394, total energy = -25.87400818029666

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: -25.874008
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.2037169755029, total energy = -25.874008180296673

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: -25.874008
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.2037169595248995, total energy = -25.87400818029667

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: -25.874008
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.2037169768009353, total energy = -25.874008180296673

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: -25.874008
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.203716974332926, total energy = -25.87400818029668

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: -25.874008
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.203716980293393, total energy = -25.87400818029666

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: 0.309521
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 5.490574635585654, total energy = 0.30952108329539735

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: 0.309521
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 5.490574635635131, total energy = 0.30952108329539735

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: 0.309521
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 5.4905746351229014, total energy = 0.3095210832953974

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: 0.309521
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 5.49057463547215, total energy = 0.30952108329539735

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: 0.309521
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 5.490574636438396, total energy = 0.3095210832953974

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: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 6.325000000000001, total energy = 0.0

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: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 6.4625, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 6.300000000000001, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 6.43125, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 98
Results for this minimization:
  a = 6.25, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.20371698] Angstroms and c = 4.1853183308131765 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877135
         Iterations: 74
         Function evaluations: 155
Results for this minimization:
  a = 3.2149330210047715, c = 5.172576757534246, total energy = -25.877135373722282

Attempting to perform relaxation using initial lattice constant guess of a = [3.20371698] Angstroms and c = 4.446900726489 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877135
         Iterations: 69
         Function evaluations: 152
Results for this minimization:
  a = 3.214933032897454, c = 5.172576656584917, total energy = -25.87713537372229

Attempting to perform relaxation using initial lattice constant guess of a = [3.20371698] Angstroms and c = 4.708483122164823 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877135
         Iterations: 74
         Function evaluations: 155
Results for this minimization:
  a = 3.2149330398658957, c = 5.172576719212273, total energy = -25.877135373722286

Attempting to perform relaxation using initial lattice constant guess of a = [3.20371698] Angstroms and c = 4.970065517840647 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877135
         Iterations: 69
         Function evaluations: 150
Results for this minimization:
  a = 3.2149330265396525, c = 5.172576652180133, total energy = -25.877135373722282

Attempting to perform relaxation using initial lattice constant guess of a = [3.20371698] Angstroms and c = 5.23164791351647 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877135
         Iterations: 67
         Function evaluations: 142
Results for this minimization:
  a = 3.214933023386779, c = 5.172576738856149, total energy = -25.877135373722286

Attempting to perform relaxation using initial lattice constant guess of a = [3.20371698] Angstroms and c = 5.493230309192294 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877135
         Iterations: 67
         Function evaluations: 148
Results for this minimization:
  a = 3.214933028954569, c = 5.172576733515724, total energy = -25.877135373722297

Attempting to perform relaxation using initial lattice constant guess of a = [3.20371698] Angstroms and c = 5.754812704868117 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877135
         Iterations: 79
         Function evaluations: 159
Results for this minimization:
  a = 3.214933043312838, c = 5.172576722056061, total energy = -25.877135373722293

Attempting to perform relaxation using initial lattice constant guess of a = [3.20371698] Angstroms and c = 6.01639510054394 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877135
         Iterations: 76
         Function evaluations: 162
Results for this minimization:
  a = 3.2149330401453264, c = 5.172576630992953, total energy = -25.877135373722286

Attempting to perform relaxation using initial lattice constant guess of a = [3.20371698] Angstroms and c = 6.277977496219764 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.877135
         Iterations: 74
         Function evaluations: 152
Results for this minimization:
  a = 3.2149330404330545, c = 5.172576684891444, total energy = -25.877135373722293

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

 Final lattice Constants:
   a = 3.214933028954569 Angstroms, c = 5.172576733515724 Angstroms, c/a = 1.608922

 Total energy: -25.877135373722297 eV

 Cohesive energy: -6.469283843430574 eV/atom

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