Element = Lattice = Model = Element: Ce
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 14.539500000216096 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ce

==============================================================================
==============================================================================
 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 14.539500000216096 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 14.539500000216096 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))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms
Exception message:
Attempted to evaluate energy at a = 1.25 Angstroms and c = 2.041241452319315 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 1.375 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 = 1.375 Angstroms
Exception message:
Attempted to evaluate energy at a = 1.375 Angstroms and c = 2.2453655975512468 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 1.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.9680876282975137, total energy = -85.60501887024431

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: -85.605019
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.9680876116501196, total energy = -85.60501887024441

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: -85.605019
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.9680876597762103, total energy = -85.60501887024407

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: -85.605019
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.968087619636208, total energy = -85.60501887024428

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: -85.605019
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.968087602034215, total energy = -85.60501887024445

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: -85.605019
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.968087607610507, total energy = -85.60501887024446

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: -85.605019
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.9680876565864316, total energy = -85.60501887024448

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: -85.605019
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9680876168422365, total energy = -85.60501887024466

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: -85.605019
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9680876126512885, total energy = -85.60501887024435

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: -85.605019
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.968087611166997, total energy = -85.60501887024431

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: -85.605019
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9680876155034683, total energy = -85.6050188702442

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: -85.605019
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.968087642639876, total energy = -85.60501887024411

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: -85.605019
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.968087614187974, total energy = -85.60501887024428

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: -85.605019
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.968087639659643, total energy = -85.6050188702444

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: -85.605019
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.9680876116501187, total energy = -85.60501887024436

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: -85.605019
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.9680876403464964, total energy = -85.60501887024466

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: -85.605019
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.9680876441299913, total energy = -85.6050188702444

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: -85.605019
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.9680875995778484, total energy = -85.60501887024431

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: -85.605019
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 3.968087619636208, total energy = -85.60501887024417

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: -85.605019
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.968087588204071, total energy = -85.60501887024421

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: -85.605019
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.9680876020342106, total energy = -85.60501887024448

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: -85.605019
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.9680875930935144, total energy = -85.6050188702444

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: -85.605019
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.9680876076105043, total energy = -85.60501887024448

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: -85.605019
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9680876480415463, total energy = -85.60501887024442

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: -85.605019
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.96808765658643, total energy = -85.60501887024444

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: -85.605019
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.9680876466532937, total energy = -85.60501887024445

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: -85.605019
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9680876168422405, total energy = -85.60501887024466

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: -85.605019
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.9680876264814273, total energy = -85.60501887024428

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: -85.605019
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.9680876126512885, total energy = -85.60501887024435

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: -85.605019
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.968087644129989, total energy = -85.60501887024454

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: -85.605019
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.968087611044757, total energy = -85.60501887024428

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: -85.605019
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9680876269936567, total energy = -85.60501887024475

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: -85.605019
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9680876139027514, total energy = -85.60501887024463

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: -85.605019
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9680875930935144, total energy = -85.60501887024442

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: -85.605019
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.968087642639872, total energy = -85.60501887024421

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: -85.605019
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.968087648041545, total energy = -85.6050188702444

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: -85.605019
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.9680876288562974, total energy = -85.60501887024427

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: -85.605019
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.968087644129989, total energy = -85.6050188702445

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: -85.605019
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.968087639659643, total energy = -85.60501887024441

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: -85.605019
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.968087642441967, total energy = -85.6050188702442

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: -85.605019
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9680876111960934, total energy = -85.60501887024441

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: -85.605019
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9680876306025255, total energy = -85.60501887024454

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: -85.605019
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.968087619915602, total energy = -85.60501887024442

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: -85.605019
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9680875930935144, total energy = -85.6050188702444

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: -85.605019
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.9680876441299895, total energy = -85.60501887024445

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: -85.605019
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9680876530066547, total energy = -85.60501887024415

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: -85.605019
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.9680875995778413, total energy = -85.60501887024424

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: -85.605019
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.968087660381568, total energy = -85.60501887024427

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: -85.605019
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.968087619636208, total energy = -85.60501887024425

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: -85.605019
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.9680876057595045, total energy = -85.60501887024424

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: -85.605019
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9680875882040603, total energy = -85.60501887024402

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: -85.605019
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.968087635736439, total energy = -85.60501887024415

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: -85.605019
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.968087602034207, total energy = -85.60501887024448

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: -85.605019
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.968087638815632, total energy = -85.60501887024456

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: -85.605019
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.968087593093518, total energy = -85.6050188702444

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: -85.605019
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.968087615352113, total energy = -85.60501887024479

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: -85.605019
         Iterations: 39
         Function evaluations: 80
Results for this minimization:
  a = 3.968087609589557, total energy = -85.60501887024445

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: -85.605019
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.968087612651285, total energy = -85.60501887024435

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: -85.605019
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.9680876480415463, total energy = -85.60501887024435

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: -85.605019
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.968087643943731, total energy = -85.6050188702441

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: -85.605019
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9680876279307875, total energy = -85.60501887024434

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: -85.605019
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9680875876918353, total energy = -85.60501887024442

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: -85.605019
         Iterations: 40
         Function evaluations: 88
Results for this minimization:
  a = 3.968087649345394, total energy = -85.60501887024428

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: -85.605019
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.9680875930935144, total energy = -85.60501887024441

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: -85.605019
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.968087616842244, total energy = -85.60501887024469

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: -85.605019
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9680876339436395, total energy = -85.60501887024425

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: -85.605019
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.9680876263679155, total energy = -85.60501887024417

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: -85.605019
         Iterations: 43
         Function evaluations: 93
Results for this minimization:
  a = 3.968087631469821, total energy = -85.60501887024411

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: -85.605019
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.9680876126512885, total energy = -85.60501887024438

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: -85.605019
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.9680876199745443, total energy = -85.60501887024442

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

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.9680876441299784, total energy = -85.6050188702444

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

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 42
         Function evaluations: 88
Results for this minimization:
  a = 3.9680876254744275, total energy = -85.60501887024452

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

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.968087609455684, total energy = -85.60501887024445

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

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.9680876272032037, total energy = -85.60501887024446

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

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.9680876269936602, total energy = -85.60501887024478

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

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.9680876225349344, total energy = -85.60501887024441

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

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 42
         Function evaluations: 91
Results for this minimization:
  a = 3.9680876125581466, total energy = -85.60501887024428

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

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 43
         Function evaluations: 92
Results for this minimization:
  a = 3.9680876406811834, total energy = -85.60501887024438

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

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.9680875930935144, total energy = -85.6050188702444

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

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 42
         Function evaluations: 92
Results for this minimization:
  a = 3.968087660769384, total energy = -85.60501887024427

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

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 41
         Function evaluations: 90
Results for this minimization:
  a = 3.9680876426398615, total energy = -85.60501887024415

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

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.9680876445025115, total energy = -85.60501887024434

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

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9680876480415415, total energy = -85.60501887024428

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

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 41
         Function evaluations: 90
Results for this minimization:
  a = 3.96808759043779, total energy = -85.60501887024417

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 14.539500000216096 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 14.539500000216096 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 14.539500000216096 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 14.539500000216096 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 14.539500000216096 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 = 12.625 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 = 12.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2625000000000313 Angstroms and c = -2.0616538668425592 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 12.75 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 = 12.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2750000000000057 Angstroms and c = -2.0820662813657105 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 12.875 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 = 12.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2875000000000156 Angstroms and c = -2.10247869588892 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 13.0 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 = 13.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3000000000000256 Angstroms and c = -2.1228911104121293 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 13.125 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 = 13.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3125 Angstroms and c = -2.143303524935281 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 13.25 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 = 13.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3250000000000313 Angstroms and c = -2.163715939458525 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 13.375 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 = 13.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3375000000000057 Angstroms and c = -2.1841283539816763 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 13.5 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 = 13.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3500000000000156 Angstroms and c = -2.2045407685048857 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 13.625 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 = 13.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3625000000000256 Angstroms and c = -2.224953183028095 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 13.75 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 = 13.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.375 Angstroms and c = -2.2453655975512468 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 13.875 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 = 13.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3875000000000313 Angstroms and c = -2.265778012074491 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 14.0 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 = 14.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4000000000000057 Angstroms and c = -2.286190426597642 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 14.125 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 = 14.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4125000000000156 Angstroms and c = -2.3066028411208515 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 14.25 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 = 14.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4250000000000256 Angstroms and c = -2.327015255644061 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 14.375 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 = 14.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4375 Angstroms and c = -2.3474276701672125 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 14.5 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 = 14.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4500000000000313 Angstroms and c = -2.3678400846904566 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = 14.625 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 = 14.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4625000000000057 Angstroms and c = -2.388252499213608 Angstroms; the model cutoff was estimated to be 14.539500000216096 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 = [3.96808762] Angstroms and c = 5.183887953210647 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 3.9680612840890754, c = 6.479946100694292, total energy = -85.60501901771299

Attempting to perform relaxation using initial lattice constant guess of a = [3.96808762] Angstroms and c = 5.507880950286312 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 3.9680612237497237, c = 6.479946075866524, total energy = -85.60501901771326

Attempting to perform relaxation using initial lattice constant guess of a = [3.96808762] Angstroms and c = 5.831873947361977 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 74
         Function evaluations: 155
Results for this minimization:
  a = 3.9680612334541046, c = 6.479946164770594, total energy = -85.60501901771333

Attempting to perform relaxation using initial lattice constant guess of a = [3.96808762] Angstroms and c = 6.155866944437642 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 68
         Function evaluations: 150
Results for this minimization:
  a = 3.968061213458393, c = 6.479946081125599, total energy = -85.60501901771335

Attempting to perform relaxation using initial lattice constant guess of a = [3.96808762] Angstroms and c = 6.479859941513308 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 71
         Function evaluations: 150
Results for this minimization:
  a = 3.9680612210186785, c = 6.479946173920858, total energy = -85.60501901771327

Attempting to perform relaxation using initial lattice constant guess of a = [3.96808762] Angstroms and c = 6.803852938588973 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 72
         Function evaluations: 147
Results for this minimization:
  a = 3.968061237543804, c = 6.479946057528258, total energy = -85.6050190177133

Attempting to perform relaxation using initial lattice constant guess of a = [3.96808762] Angstroms and c = 7.127845935664638 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 3.96806126352479, c = 6.479946186601554, total energy = -85.60501901771312

Attempting to perform relaxation using initial lattice constant guess of a = [3.96808762] Angstroms and c = 7.451838932740303 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 72
         Function evaluations: 158
Results for this minimization:
  a = 3.9680612303332534, c = 6.479945987663584, total energy = -85.60501901771296

Attempting to perform relaxation using initial lattice constant guess of a = [3.96808762] Angstroms and c = 7.775831929815968 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -85.605019
         Iterations: 78
         Function evaluations: 163
Results for this minimization:
  a = 3.968061248383952, c = 6.479946175853176, total energy = -85.60501901771336

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

 Final lattice Constants:
   a = 3.968061248383952 Angstroms, c = 6.479946175853176 Angstroms, c/a = 1.633026

 Total energy: -85.60501901771336 eV

 Cohesive energy: -21.40125475442834 eV/atom

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