Element = Lattice = Model = Element: Zr
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 12.472600000985 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))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms
Exception message:
Attempted to evaluate energy at a = 1.0 Angstroms and c = 1.632993161855452 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms
Exception message:
Attempted to evaluate energy at a = 1.125 Angstroms and c = 1.8371173070873836 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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: -101.657278
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.4039986128918827, total energy = -101.65727788201413

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: -101.657278
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.403998589515695, total energy = -101.65727788201372

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: -101.657278
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 3.4039986133575484, total energy = -101.657277882014

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: -101.657278
         Iterations: 40
         Function evaluations: 88
Results for this minimization:
  a = 3.4039985938929025, total energy = -101.65727788201387

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: -101.657278
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.4039985954761507, total energy = -101.65727788201387

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: -101.657278
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.403998613357544, total energy = -101.65727788201411

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: -101.657278
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.4039986133575475, total energy = -101.65727788201406

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: -101.657278
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.403998572938146, total energy = -101.65727788201387

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: -101.657278
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.4039985954761516, total energy = -101.65727788201387

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: -101.657278
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.4039985856506956, total energy = -101.65727788201364

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: -101.657278
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.403998613357544, total energy = -101.65727788201407

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: -101.657278
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.4039985964540405, total energy = -101.65727788201397

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: -101.657278
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 3.4039985890034608, total energy = -101.65727788201374

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: -101.657278
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.403998630121351, total energy = -101.65727788201416

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: -101.657278
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 3.403998613357545, total energy = -101.65727788201404

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: -101.657278
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 3.403998613357544, total energy = -101.657277882014

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: -101.657278
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.4039985938929016, total energy = -101.65727788201384

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: -101.657278
         Iterations: 32
         Function evaluations: 72
Results for this minimization:
  a = 3.4039985954761507, total energy = -101.657277882014

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: -101.657278
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.4039985954761507, total energy = -101.65727788201394

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: -101.657278
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.4039986151765325, total energy = -101.65727788201399

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: -101.657278
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.403998613357544, total energy = -101.65727788201397

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: -101.657278
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.4039986122632393, total energy = -101.65727788201369

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: -101.657278
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.403998613357543, total energy = -101.657277882014

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: -101.657278
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.4039985978073686, total energy = -101.65727788201414

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: -101.657278
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.4039985729381423, total energy = -101.65727788201382

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: -101.657278
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.403998617315665, total energy = -101.65727788201382

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: -101.657278
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.403998595476148, total energy = -101.65727788201396

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: -101.657278
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.403998612752184, total energy = -101.65727788201391

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: -101.657278
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.403998591401616, total energy = -101.65727788201424

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: -101.657278
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.403998602670615, total energy = -101.65727788201397

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: -101.657278
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.403998613357544, total energy = -101.65727788201394

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: -101.657278
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.403998571381086, total energy = -101.65727788201356

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: -101.657278
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.40399859547615, total energy = -101.65727788201393

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: -101.657278
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.403998587280513, total energy = -101.65727788201376

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: -101.657278
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.4039985890034563, total energy = -101.65727788201376

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: -101.657278
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.403998568392126, total energy = -101.65727788201347

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: -101.657278
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.4039986301213467, total energy = -101.65727788201414

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: -101.657278
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.403998612752183, total energy = -101.65727788201389

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: -101.657278
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.4039986133575377, total energy = -101.65727788201394

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: -101.657278
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.403998615767337, total energy = -101.65727788201372

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: -101.657278
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.403998613357544, total energy = -101.65727788201397

Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.4039986130388553, total energy = -101.65727788201382

Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.403998593892897, total energy = -101.65727788201374

Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.4039986127405353, total energy = -101.65727788201409

Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.403998595476147, total energy = -101.65727788201394

Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.403998621273786, total energy = -101.65727788201389

Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.403998595476149, total energy = -101.65727788201389

Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.4039985917610407, total energy = -101.65727788201396

Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.4039986199873886, total energy = -101.65727788201369

Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.4039985773619224, total energy = -101.65727788201376

Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.403998613182921, total energy = -101.65727788201396

Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.403998614149172, total energy = -101.6572778820137

Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.4039986122632286, total energy = -101.65727788201353

Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.403998595476142, total energy = -101.65727788201389

Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.4039986133575395, total energy = -101.65727788201389

Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.403998564230278, total energy = -101.657277882013

Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.403998597807372, total energy = -101.65727788201401

Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.4039986173622183, total energy = -101.65727788201373

Attempting to perform relaxation using initial lattice constant guess of a = 8.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.403998610936096, total energy = -101.65727788201403

Attempting to perform relaxation using initial lattice constant guess of a = 8.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 3.4039986301213463, total energy = -101.65727788201417

Attempting to perform relaxation using initial lattice constant guess of a = 8.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.403998617315665, total energy = -101.6572778820138

Attempting to perform relaxation using initial lattice constant guess of a = 8.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.4039986141753653, total energy = -101.65727788201394

Attempting to perform relaxation using initial lattice constant guess of a = 9.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.4039985954761374, total energy = -101.65727788201397

Attempting to perform relaxation using initial lattice constant guess of a = 9.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.4039986051851803, total energy = -101.65727788201377

Attempting to perform relaxation using initial lattice constant guess of a = 9.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.4039986131829174, total energy = -101.65727788201391

Attempting to perform relaxation using initial lattice constant guess of a = 9.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.4039986098105146, total energy = -101.6572778820144

Attempting to perform relaxation using initial lattice constant guess of a = 9.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 43
         Function evaluations: 91
Results for this minimization:
  a = 3.403998597594914, total energy = -101.65727788201393

Attempting to perform relaxation using initial lattice constant guess of a = 9.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 44
         Function evaluations: 95
Results for this minimization:
  a = 3.403998580807805, total energy = -101.65727788201399

Attempting to perform relaxation using initial lattice constant guess of a = 9.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.4039986026706077, total energy = -101.65727788201394

Attempting to perform relaxation using initial lattice constant guess of a = 9.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.4039985864423175, total energy = -101.65727788201384

Attempting to perform relaxation using initial lattice constant guess of a = 10.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.4039986128918827, total energy = -101.65727788201401

Attempting to perform relaxation using initial lattice constant guess of a = 10.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.4039986023912263, total energy = -101.65727788201448

Attempting to perform relaxation using initial lattice constant guess of a = 10.25 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0250000000000234 Angstroms and c = -1.6738179909018767 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 10.375 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0375000000000156 Angstroms and c = -1.694230405425057 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 10.5 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0500000000000078 Angstroms and c = -1.7146428199482375 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 10.625 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0625 Angstroms and c = -1.7350552344714179 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 10.75 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0749999999999922 Angstroms and c = -1.7554676489945982 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 10.875 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0875000000000234 Angstroms and c = -1.7758800635178424 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 11.0 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1000000000000156 Angstroms and c = -1.7962924780410228 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 11.125 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1125000000000078 Angstroms and c = -1.816704892564203 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 11.25 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.125 Angstroms and c = -1.8371173070873836 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 11.375 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1374999999999922 Angstroms and c = -1.857529721610564 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 11.5 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1500000000000234 Angstroms and c = -1.8779421361338082 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 11.625 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1625000000000156 Angstroms and c = -1.8983545506569885 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 11.75 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1750000000000078 Angstroms and c = -1.9187669651801689 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 11.875 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1875 Angstroms and c = -1.9391793797033494 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 12.0 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2000000000000313 Angstroms and c = -1.9595917942265935 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 12.125 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2125000000000057 Angstroms and c = -1.980004208749745 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 12.25 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2250000000000156 Angstroms and c = -2.000416623272954 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 12.375 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2375000000000256 Angstroms and c = -2.0208290377961635 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 12.5 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.25 Angstroms and c = -2.041241452319315 Angstroms; the model cutoff was estimated to be 12.472600000985 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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


Attempting to perform relaxation using initial lattice constant guess of a = [3.4039986] Angstroms and c = 4.446965152536311 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 71
         Function evaluations: 151
Results for this minimization:
  a = 3.4039759826123874, c = 5.558780407427786, total energy = -101.65727805713551

Attempting to perform relaxation using initial lattice constant guess of a = [3.4039986] Angstroms and c = 4.72490047456983 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 69
         Function evaluations: 148
Results for this minimization:
  a = 3.4039760010303777, c = 5.558780312723561, total energy = -101.65727805713573

Attempting to perform relaxation using initial lattice constant guess of a = [3.4039986] Angstroms and c = 5.00283579660335 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 75
         Function evaluations: 155
Results for this minimization:
  a = 3.403975972183437, c = 5.5587804067768065, total energy = -101.65727805713557

Attempting to perform relaxation using initial lattice constant guess of a = [3.4039986] Angstroms and c = 5.280771118636869 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 66
         Function evaluations: 147
Results for this minimization:
  a = 3.403975966267016, c = 5.558780366614894, total energy = -101.65727805713534

Attempting to perform relaxation using initial lattice constant guess of a = [3.4039986] Angstroms and c = 5.558706440670388 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 3.40397596068049, c = 5.5587803747967675, total energy = -101.65727805713554

Attempting to perform relaxation using initial lattice constant guess of a = [3.4039986] Angstroms and c = 5.836641762703907 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 3.4039759654800372, c = 5.558780299479658, total energy = -101.65727805713529

Attempting to perform relaxation using initial lattice constant guess of a = [3.4039986] Angstroms and c = 6.114577084737427 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 3.4039759694428886, c = 5.558780345328663, total energy = -101.65727805713537

Attempting to perform relaxation using initial lattice constant guess of a = [3.4039986] Angstroms and c = 6.392512406770946 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 76
         Function evaluations: 162
Results for this minimization:
  a = 3.403975987217061, c = 5.558780302143111, total energy = -101.65727805713564

Attempting to perform relaxation using initial lattice constant guess of a = [3.4039986] Angstroms and c = 6.670447728804465 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -101.657278
         Iterations: 75
         Function evaluations: 158
Results for this minimization:
  a = 3.4039759918755785, c = 5.558780284063621, total energy = -101.65727805713527

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

 Final lattice Constants:
   a = 3.4039760010303777 Angstroms, c = 5.558780312723561 Angstroms, c/a = 1.633026

 Total energy: -101.65727805713573 eV

 Cohesive energy: -25.41431951428393 eV/atom

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