Element = Lattice = Model = Element: Ba
Lattice: hcp
Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_004
Computed model cutoff of 13.433800004869713 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ba

==============================================================================
==============================================================================
 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 13.433800004869713 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 13.433800004869713 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 13.433800004869713 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))

Optimization terminated successfully.
         Current function value: -6.488884
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 4.543000502884402, total energy = -6.488883639355422

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: -6.488884
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 4.543000482022768, total energy = -6.488883639355434

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: -6.488884
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 4.54300043433905, total energy = -6.4888836393554135

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: -6.488884
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 4.543000528216361, total energy = -6.488883639355404

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: -6.488884
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 4.54300048132427, total energy = -6.488883639355428

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: -6.488884
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 4.543000508099801, total energy = -6.488883639355416

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: -6.488884
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 4.543000500812199, total energy = -6.4888836393554215

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: -6.488884
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.5430004639318184, total energy = -6.488883639355416

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: -6.488884
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 4.543000461999322, total energy = -6.4888836393554294

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: -6.488884
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 4.5430004969239235, total energy = -6.48888363935542

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: -6.488884
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 4.543000505072998, total energy = -6.488883639355431

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: -6.488884
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 4.543000451661656, total energy = -6.488883639355423

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: -6.488884
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 4.543000426725485, total energy = -6.488883639355411

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: -6.488884
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 4.543000566959384, total energy = -6.488883639355413

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: -6.488884
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 4.5430004969239235, total energy = -6.4888836393554215

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: -6.488884
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 4.54300043433905, total energy = -6.4888836393554055

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: -6.488884
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 4.5430005023314175, total energy = -6.488883639355418

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: -6.488884
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.543000500835479, total energy = -6.488883639355421

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: -6.488884
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 4.543000504607336, total energy = -6.488883639355429

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: -6.488884
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.543000482022762, total energy = -6.488883639355421

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: -6.488884
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 4.54300049468875, total energy = -6.488883639355418

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: -6.488884
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 4.543000507168473, total energy = -6.488883639355414

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: -6.488884
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 4.543000510311685, total energy = -6.48888363935541

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: -6.488884
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 4.543000446585941, total energy = -6.488883639355408

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: -6.488884
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 4.5430004969239235, total energy = -6.488883639355418

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: -6.488884
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 4.543000490177654, total energy = -6.488883639355411

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: -6.488884
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 4.54300052523613, total energy = -6.488883639355414

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: -6.488884
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 4.543000541406218, total energy = -6.48888363935541

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: -6.488884
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 4.543000491242855, total energy = -6.488883639355424

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: -6.488884
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 4.543000520672649, total energy = -6.488883639355424

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: -6.488884
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 4.543000520672649, total energy = -6.488883639355421

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: -6.488884
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 4.543000505072994, total energy = -6.488883639355429

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: -6.488884
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 4.543000494875013, total energy = -6.488883639355414

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: -6.488884
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 4.54300055205822, total energy = -6.488883639355417

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: -6.488884
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.543000519042835, total energy = -6.488883639355419

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: -6.488884
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 4.543000483489592, total energy = -6.488883639355424

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: -6.488884
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.543000496970489, total energy = -6.48888363935543

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: -6.488884
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.543000562489028, total energy = -6.488883639355407

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: -6.488884
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.543000447051598, total energy = -6.488883639355421

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: -6.488884
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.543000497214962, total energy = -6.48888363935542

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: -6.488884
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.54300045093987, total energy = -6.488883639355412

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: -6.488884
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.543000499717889, total energy = -6.4888836393554135

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: -6.488884
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 4.543000485590887, total energy = -6.488883639355413

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: -6.488884
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.543000469170506, total energy = -6.488883639355421

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: -6.488884
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.543000524397939, total energy = -6.488883639355427

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: -6.488884
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.543000500835477, total energy = -6.4888836393554215

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: -6.488884
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 4.543000429788661, total energy = -6.488883639355407

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: -6.488884
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 4.5430004494090035, total energy = -6.488883639355415

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: -6.488884
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 4.543000508035764, total energy = -6.4888836393554294

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: -6.488884
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 4.543000542093068, total energy = -6.488883639355415

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: -6.488884
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 4.543000482860956, total energy = -6.488883639355414

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: -6.488884
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 4.543000484583891, total energy = -6.488883639355428

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: -6.488884
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 4.5430004966998165, total energy = -6.488883639355415

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: -6.488884
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 4.5430005073547335, total energy = -6.488883639355419

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: -6.488884
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 4.543000523932278, total energy = -6.4888836393554135

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: -6.488884
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 4.543000510311688, total energy = -6.488883639355416

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: -6.488884
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.543000520020714, total energy = -6.488883639355416

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: -6.488884
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.543000502593344, total energy = -6.488883639355416

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: -6.488884
         Iterations: 39
         Function evaluations: 87
Results for this minimization:
  a = 4.543000530079005, total energy = -6.4888836393554135

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: -6.488884
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 4.543000496567402, total energy = -6.488883639355418

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: -6.488884
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 4.543000474903968, total energy = -6.488883639355418

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: -6.488884
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 4.5430005043744925, total energy = -6.488883639355409

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: -6.488884
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 4.543000506237142, total energy = -6.488883639355413

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: -6.488884
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 4.543000525236127, total energy = -6.4888836393554215

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: -6.488884
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 4.543000497214962, total energy = -6.4888836393554215

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: -6.488884
         Iterations: 41
         Function evaluations: 91
Results for this minimization:
  a = 4.543000424950154, total energy = -6.488883639355406

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: -6.488884
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 4.543000499939069, total energy = -6.488883639355424

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: -6.488884
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 4.543000502706847, total energy = -6.488883639355425

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: -6.488884
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 4.5430004978727005, total energy = -6.488883639355415

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: -6.488884
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 4.543000520672649, total energy = -6.488883639355424

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: -6.488884
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 4.543000462726926, total energy = -6.488883639355419

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: -6.488884
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 4.5430004910202, total energy = -6.48888363935542

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: -6.488884
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 4.543000490590923, total energy = -6.488883639355414

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: -6.488884
         Iterations: 42
         Function evaluations: 91
Results for this minimization:
  a = 4.543000447622032, total energy = -6.488883639355412

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: -6.488884
         Iterations: 42
         Function evaluations: 91
Results for this minimization:
  a = 4.543000464793295, total energy = -6.488883639355415

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: -6.488884
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 4.543000517901967, total energy = -6.488883639355409

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: -6.488884
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.5430004951543985, total energy = -6.48888363935542

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: -6.488884
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 4.543000552058213, total energy = -6.4888836393554055

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: -6.488884
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 4.543000514234877, total energy = -6.488883639355418

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: -6.488884
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.543000516947359, total energy = -6.488883639355416

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: -6.488884
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 4.543000503198713, total energy = -6.488883639355426

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: -6.488884
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 4.543000487238155, total energy = -6.488883639355419

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: -6.488884
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 4.543000483411005, total energy = -6.488883639355425

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: -6.488884
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 4.543000496833697, total energy = -6.48888363935543

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: -6.488884
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.543000523932278, total energy = -6.488883639355415

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

Optimization terminated successfully.
         Current function value: -6.488884
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 4.543000503256898, total energy = -6.488883639355414

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

Optimization terminated successfully.
         Current function value: -6.488884
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.543000500288322, total energy = -6.4888836393554215

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

Optimization terminated successfully.
         Current function value: -6.488884
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 4.543000447051591, total energy = -6.488883639355414

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

Optimization terminated successfully.
         Current function value: -6.488884
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 4.543000474199639, total energy = -6.488883639355412

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

Optimization terminated successfully.
         Current function value: -6.488884
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 4.543000496341847, total energy = -6.488883639355412

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 13.433800004869713 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 13.433800004869713 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 13.433800004869713 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 13.433800004869713 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 13.433800004869713 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 13.433800004869713 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 13.433800004869713 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 13.433800004869713 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 = [4.54300048] Angstroms and c = 5.934950977159362 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.489102
         Iterations: 73
         Function evaluations: 156
Results for this minimization:
  a = 4.5503861858903125, c = 7.3942452268186445, total energy = -6.489101905740849

Attempting to perform relaxation using initial lattice constant guess of a = [4.54300048] Angstroms and c = 6.305885413231822 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.489102
         Iterations: 68
         Function evaluations: 148
Results for this minimization:
  a = 4.5503861395105085, c = 7.394245263913465, total energy = -6.489101905740851

Attempting to perform relaxation using initial lattice constant guess of a = [4.54300048] Angstroms and c = 6.676819849304282 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.489102
         Iterations: 71
         Function evaluations: 150
Results for this minimization:
  a = 4.550386209228604, c = 7.394245155718234, total energy = -6.489101905740855

Attempting to perform relaxation using initial lattice constant guess of a = [4.54300048] Angstroms and c = 7.047754285376742 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.489102
         Iterations: 70
         Function evaluations: 148
Results for this minimization:
  a = 4.550386122301899, c = 7.394245165920868, total energy = -6.489101905740841

Attempting to perform relaxation using initial lattice constant guess of a = [4.54300048] Angstroms and c = 7.418688721449202 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.489102
         Iterations: 76
         Function evaluations: 154
Results for this minimization:
  a = 4.55038617593272, c = 7.394245321493113, total energy = -6.48910190574085

Attempting to perform relaxation using initial lattice constant guess of a = [4.54300048] Angstroms and c = 7.789623157521662 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.489102
         Iterations: 72
         Function evaluations: 149
Results for this minimization:
  a = 4.550386195095509, c = 7.394245269930275, total energy = -6.489101905740855

Attempting to perform relaxation using initial lattice constant guess of a = [4.54300048] Angstroms and c = 8.160557593594122 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.489102
         Iterations: 72
         Function evaluations: 157
Results for this minimization:
  a = 4.550386190834985, c = 7.394245270618136, total energy = -6.489101905740848

Attempting to perform relaxation using initial lattice constant guess of a = [4.54300048] Angstroms and c = 8.531492029666582 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.489102
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 4.550386209813713, c = 7.394245299420911, total energy = -6.489101905740853

Attempting to perform relaxation using initial lattice constant guess of a = [4.54300048] Angstroms and c = 8.902426465739042 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.489102
         Iterations: 74
         Function evaluations: 166
Results for this minimization:
  a = 4.550386219578687, c = 7.394245275073021, total energy = -6.489101905740853

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

 Final lattice Constants:
   a = 4.550386209228604 Angstroms, c = 7.394245155718234 Angstroms, c/a = 1.624971

 Total energy: -6.489101905740855 eV

 Cohesive energy: -1.6222754764352139 eV/atom

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