Element = Lattice = Model = Element: Si
Lattice: hcp
Model: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000
Computed model cutoff of 6.1961461409554275 Angstroms
Computed isolated atomic energy of 0.0 eV for species Si

==============================================================================
==============================================================================
 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: -14.164649
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.8447039155289566, total energy = -14.164649335779401

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: -14.164649
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.8447039060760284, total energy = -14.164649335779417

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: -14.164649
         Iterations: 42
         Function evaluations: 91
Results for this minimization:
  a = 2.8447039123857394, total energy = -14.164649335779417

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: -14.164649
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 2.844703914242572, total energy = -14.164649335779403

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: -14.164649
         Iterations: 38
         Function evaluations: 78
Results for this minimization:
  a = 2.8447039199061717, total energy = -14.164649335779416

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: -14.164649
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.8447039118502313, total energy = -14.164649335779421

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: -14.164649
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.844703929126262, total energy = -14.164649335779385

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: -14.164649
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.844703920534812, total energy = -14.164649335779394

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: -14.164649
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.844703912734988, total energy = -14.164649335779403

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: -14.164649
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.8447039149701614, total energy = -14.164649335779407

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: -14.164649
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.8447039139864505, total energy = -14.164649335779398

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: -14.164649
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.8447039122809645, total energy = -14.164649335779398

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: -14.164649
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.8447039164602757, total energy = -14.164649335779396

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: -14.164649
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8447039115242654, total energy = -14.1646493357794

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: -14.164649
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.844703917764128, total energy = -14.164649335779405

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: -14.164649
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.844703916017897, total energy = -14.164649335779398

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: -14.164649
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 2.844703910755925, total energy = -14.164649335779398

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: -14.164649
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.8447039195452817, total energy = -14.16464933577939

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: -14.164649
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.844703911850229, total energy = -14.164649335779405

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: -14.164649
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.844703919906169, total energy = -14.164649335779405

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: -4.351795
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 4.526026184856891, total energy = -4.351794606141231

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: -4.351795
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 4.526026178913892, total energy = -4.351794606141232

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: -4.351795
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.526026181643829, total energy = -4.351794606141232

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: -4.351795
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 4.526026177220047, total energy = -4.351794606141233

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: -4.351795
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 4.526026177406312, total energy = -4.351794606141232

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: -4.351795
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 4.526026179897601, total energy = -4.351794606141232

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: -4.351795
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 4.526026182668286, total energy = -4.351794606141231

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: -4.351795
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 4.526026184204966, total energy = -4.351794606141231

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: -4.351795
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 4.526026181504129, total energy = -4.351794606141233

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: -4.351795
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 4.5260261786941545, total energy = -4.351794606141232

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: -4.351795
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 4.526026183972136, total energy = -4.351794606141231

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: -4.351795
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 4.526026181783527, total energy = -4.351794606141232

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: -4.351795
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 4.526026180014014, total energy = -4.351794606141232

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: -4.351795
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 4.526026182365602, total energy = -4.351794606141232

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: -4.351795
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 4.526026178867323, total energy = -4.351794606141233

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: -83.177589
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 5.638429097936022, total energy = -83.17758880207158

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: -83.177589
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 5.638429096527398, total energy = -83.17758880207165

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: -83.177589
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 5.638429096681648, total energy = -83.17758880207161

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: -83.177589
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 5.6384290957357734, total energy = -83.17758880207161

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: -83.177589
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 5.638429094413004, total energy = -83.17758880207157

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: -83.177589
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 5.638429097458718, total energy = -83.17758880207163

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: -0.663628
         Iterations: 33
         Function evaluations: 68
Results for this minimization:
  a = 5.940532312926371, total energy = -0.6636280613546587

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: -83.177589
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 5.63842909730738, total energy = -83.17758880207163

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


Attempting to perform relaxation using initial lattice constant guess of a = [5.6384291] Angstroms and c = 7.366012926588845 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.827586
         Iterations: 89
         Function evaluations: 186
Results for this minimization:
  a = 7.5087102269806785, c = 2.5470770188785323, total energy = -11.827586340797692

Attempting to perform relaxation using initial lattice constant guess of a = [5.6384291] Angstroms and c = 7.826388734500648 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.827586
         Iterations: 98
         Function evaluations: 205
Results for this minimization:
  a = 7.508710155850761, c = 2.5470770075049884, total energy = -11.827586340797694

Attempting to perform relaxation using initial lattice constant guess of a = [5.6384291] Angstroms and c = 8.286764542412453 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.351795
         Iterations: 87
         Function evaluations: 180
Results for this minimization:
  a = 4.526026177398302, c = 7.390969793144846, total energy = -4.351794606141231

Attempting to perform relaxation using initial lattice constant guess of a = [5.6384291] Angstroms and c = 8.747140350324255 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -83.177589
         Iterations: 72
         Function evaluations: 151
Results for this minimization:
  a = 5.638429095100497, c = 9.207516161928371, total energy = -83.17758880207157

Attempting to perform relaxation using initial lattice constant guess of a = [5.6384291] Angstroms and c = 9.207516158236057 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -83.177589
         Iterations: 65
         Function evaluations: 138
Results for this minimization:
  a = 5.638429096527398, c = 9.207516158236057, total energy = -83.17758880207165

Attempting to perform relaxation using initial lattice constant guess of a = [5.6384291] Angstroms and c = 9.667891966147861 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -83.177589
         Iterations: 74
         Function evaluations: 157
Results for this minimization:
  a = 5.6384290955605145, c = 9.207516157963656, total energy = -83.17758880207165

Attempting to perform relaxation using initial lattice constant guess of a = [5.6384291] Angstroms and c = 10.128267774059665 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -10.469405
         Iterations: 79
         Function evaluations: 192
Results for this minimization:
  a = 5.6383598883419195, c = 10.696736371062745, total energy = -10.469405052761148

Attempting to perform relaxation using initial lattice constant guess of a = [5.6384291] Angstroms and c = 10.588643581971468 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -10.469405
         Iterations: 75
         Function evaluations: 185
Results for this minimization:
  a = 5.638359888013398, c = 10.652987008920514, total energy = -10.469405052761141

Attempting to perform relaxation using initial lattice constant guess of a = [5.6384291] Angstroms and c = 11.04901938988327 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -10.469405
         Iterations: 77
         Function evaluations: 212
Results for this minimization:
  a = 5.6383598898297365, c = 11.29091937320036, total energy = -10.46940505276114

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

 Final lattice Constants:
   a = [5.6384291] Angstroms, c = [9.20751616] Angstroms, c/a = 1.632993

 Total energy: -83.17758880207165 eV

 Cohesive energy: -20.794397200517913 eV/atom

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