Element = Lattice = Model = Element: Pr
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 14.468199996277722 Angstroms
Computed isolated atomic energy of 0.0 eV for species Pr

==============================================================================
==============================================================================
 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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: -43.282809
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9486339950468445, total energy = -43.28280913776874

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: -43.282809
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9486340234987467, total energy = -43.2828091377687

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: -43.282809
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.948634033463896, total energy = -43.28280913776878

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: -43.282809
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9486339949944522, total energy = -43.28280913776868

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: -43.282809
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.948634005337958, total energy = -43.28280913776876

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: -43.282809
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9486339660477845, total energy = -43.28280913776858

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: -43.282809
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.948634030669928, total energy = -43.282809137768716

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: -43.282809
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9486340537317988, total energy = -43.28280913776879

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: -43.282809
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9486340433941223, total energy = -43.28280913776871

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: -43.282809
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.9486340442206744, total energy = -43.282809137768716

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: -43.282809
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.94863403383643, total energy = -43.28280913776884

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: -43.282809
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.9486339777708057, total energy = -43.282809137768744

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: -43.282809
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9486339970026183, total energy = -43.282809137768744

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: -43.282809
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.9486340440635104, total energy = -43.28280913776877

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: -43.282809
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.948634024104105, total energy = -43.2828091377687

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: -43.282809
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.9486339875031278, total energy = -43.28280913776877

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: -43.282809
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.948634037538433, total energy = -43.28280913776883

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: -43.282809
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.9486340046627455, total energy = -43.28280913776876

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: -43.282809
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.9486339952563867, total energy = -43.28280913776868

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: -43.282809
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.948633985174821, total energy = -43.28280913776868

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: -43.282809
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 3.9486340053379543, total energy = -43.28280913776874

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: -43.282809
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.948634034764837, total energy = -43.2828091377689

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: -43.282809
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.948633966047782, total energy = -43.28280913776863

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: -43.282809
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.948634019936435, total energy = -43.28280913776881

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: -43.282809
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.9486340306699264, total energy = -43.28280913776874

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: -43.282809
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.9486340106785054, total energy = -43.28280913776881

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: -43.282809
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.9486340441653747, total energy = -43.28280913776895

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: -43.282809
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.9486340240473505, total energy = -43.2828091377688

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: -43.282809
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.9486340433359146, total energy = -43.28280913776871

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: -43.282809
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.948633988485378, total energy = -43.28280913776864

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: -43.282809
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.9486340334638945, total energy = -43.282809137768766

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: -43.282809
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9486340245697655, total energy = -43.282809137768744

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: -43.282809
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.9486340338364228, total energy = -43.2828091377689

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: -43.282809
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.948634009138914, total energy = -43.28280913776891

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: -43.282809
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.9486339777708017, total energy = -43.282809137768744

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: -43.282809
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.9486339777708035, total energy = -43.28280913776875

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: -43.282809
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.948634019424204, total energy = -43.28280913776881

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: -43.282809
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9486340171250025, total energy = -43.28280913776883

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: -43.282809
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.948634043917991, total energy = -43.28280913776878

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: -43.282809
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.94863403768977, total energy = -43.28280913776881

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: -43.282809
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.948634031973776, total energy = -43.282809137768815

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: -43.282809
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9486340181901998, total energy = -43.282809137768766

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: -43.282809
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9486339875031233, total energy = -43.28280913776876

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: -43.282809
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9486339945869986, total energy = -43.28280913776884

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: -43.282809
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.9486340375384303, total energy = -43.282809137768815

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: -43.282809
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.948634057492013, total energy = -43.282809137768716

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: -43.282809
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.9486340046627384, total energy = -43.28280913776877

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: -43.282809
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.948634002718604, total energy = -43.28280913776873

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: -43.282809
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9486339952563867, total energy = -43.28280913776867

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: -43.282809
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.9486340023111577, total energy = -43.28280913776877

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: -43.282809
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.948634001234304, total energy = -43.28280913776871

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: -43.282809
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9486340406758167, total energy = -43.28280913776876

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: -43.282809
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9486340053379507, total energy = -43.28280913776874

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: -43.282809
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.9486340126022696, total energy = -43.282809137768666

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: -43.282809
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.948633997980509, total energy = -43.28280913776873

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: -43.282809
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.948634020928865, total energy = -43.28280913776876

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: -43.282809
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.948633966047775, total energy = -43.28280913776864

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: -43.282809
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 3.948633995710403, total energy = -43.28280913776879

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: -43.282809
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.948634014232084, total energy = -43.28280913776877

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: -43.282809
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.9486339834751596, total energy = -43.28280913776866

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: -43.282809
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.9486340096627712, total energy = -43.28280913776879

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: -43.282809
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.948634037538424, total energy = -43.282809137768815

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: -43.282809
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.948634010678502, total energy = -43.28280913776879

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: -43.282809
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.948634023327031, total energy = -43.28280913776871

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: -43.282809
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.948634043335919, total energy = -43.28280913776872

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: -43.282809
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.948634015780396, total energy = -43.282809137768965

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: -43.282809
         Iterations: 42
         Function evaluations: 88
Results for this minimization:
  a = 3.9486340241040963, total energy = -43.282809137768815

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: -43.282809
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.9486340216593776, total energy = -43.28280913776889

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: -43.282809
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.9486340433359146, total energy = -43.28280913776868

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: -43.282809
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.9486339809023825, total energy = -43.28280913776861

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: -43.282809
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.948634010620286, total energy = -43.28280913776867

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: -43.282809
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.9486340276896867, total energy = -43.28280913776878

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: -43.282809
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.948634033463891, total energy = -43.28280913776874

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: -43.282809
         Iterations: 41
         Function evaluations: 84
Results for this minimization:
  a = 3.948634028536617, total energy = -43.28280913776888

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: -43.282809
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.948634024569769, total energy = -43.28280913776878

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: -43.282809
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.948633999936269, total energy = -43.282809137768666

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: -43.282809
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.9486340276896863, total energy = -43.28280913776879

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: -43.282809
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.9486339997325506, total energy = -43.28280913776885

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: -43.282809
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.948634009138914, total energy = -43.2828091377689

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: -43.282809
         Iterations: 43
         Function evaluations: 93
Results for this minimization:
  a = 3.948634015780412, total energy = -43.282809137768865

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: -43.282809
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.948633977770791, total energy = -43.282809137768766

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: -43.282809
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.948634033533735, total energy = -43.28280913776867

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: -43.282809
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.9486339777708, total energy = -43.28280913776873

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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1875 Angstroms and c = -1.9391793797033494 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2000000000000313 Angstroms and c = -1.9595917942265935 Angstroms; the model cutoff was estimated to be 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 14.468199996277722 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 = [3.94863402] Angstroms and c = 5.158473877151376 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -43.282809
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 3.9486077956502417, c = 6.4481780879402075, total energy = -43.28280921233062

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863402] Angstroms and c = 5.4808784944733375 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -43.282809
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 3.9486077405342774, c = 6.448177990143792, total energy = -43.28280921233051

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863402] Angstroms and c = 5.803283111795299 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -43.282809
         Iterations: 73
         Function evaluations: 154
Results for this minimization:
  a = 3.9486077546961726, c = 6.4481781171948676, total energy = -43.282809212330676

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863402] Angstroms and c = 6.12568772911726 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -43.282809
         Iterations: 73
         Function evaluations: 152
Results for this minimization:
  a = 3.948607779674734, c = 6.448178169761111, total energy = -43.28280921233058

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863402] Angstroms and c = 6.448092346439221 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -43.282809
         Iterations: 67
         Function evaluations: 143
Results for this minimization:
  a = 3.9486077711382324, c = 6.448178017530781, total energy = -43.282809212330555

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863402] Angstroms and c = 6.7704969637611825 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -43.282809
         Iterations: 75
         Function evaluations: 157
Results for this minimization:
  a = 3.948607760006343, c = 6.4481780703833085, total energy = -43.28280921233069

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863402] Angstroms and c = 7.092901581083144 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -43.282809
         Iterations: 68
         Function evaluations: 149
Results for this minimization:
  a = 3.948607776443036, c = 6.448178073905309, total energy = -43.282809212330555

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863402] Angstroms and c = 7.415306198405105 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -43.282809
         Iterations: 74
         Function evaluations: 158
Results for this minimization:
  a = 3.948607783045585, c = 6.448177986123006, total energy = -43.282809212330534

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863402] Angstroms and c = 7.737710815727066 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -43.282809
         Iterations: 72
         Function evaluations: 159
Results for this minimization:
  a = 3.9486077679929585, c = 6.448178122735667, total energy = -43.28280921233055

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

 Final lattice Constants:
   a = 3.948607760006343 Angstroms, c = 6.4481780703833085 Angstroms, c/a = 1.633026

 Total energy: -43.28280921233069 eV

 Cohesive energy: -10.820702303082673 eV/atom

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