Element = Lattice = Model = Element: Pu
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 13.327800003588214 Angstroms
Computed isolated atomic energy of 0.0 eV for species Pu

==============================================================================
==============================================================================
 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 13.327800003588214 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 13.327800003588214 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 13.327800003588214 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: -15.621916
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.6374091101810437, total energy = -15.621916335302668

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: -15.621916
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.637409109715377, total energy = -15.621916335302751

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: -15.621916
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.6374091367819377, total energy = -15.621916335302782

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: -15.621916
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.6374090820550915, total energy = -15.621916335302695

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: -15.621916
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.6374090939643793, total energy = -15.621916335302767

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: -15.621916
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.637409090995792, total energy = -15.621916335302679

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: -15.621916
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.6374090820550933, total energy = -15.621916335302702

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: -15.621916
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.6374090918339794, total energy = -15.621916335302672

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: -15.621916
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.6374090909492187, total energy = -15.621916335302688

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: -15.621916
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 3.6374090937897563, total energy = -15.621916335302707

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: -15.621916
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.6374090840108715, total energy = -15.621916335302684

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: -15.621916
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.6374091188889017, total energy = -15.621916335302693

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: -15.621916
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.6374090780969714, total energy = -15.621916335302705

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: -15.621916
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.6374090808676565, total energy = -15.621916335302778

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: -15.621916
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.63740911721834, total energy = -15.621916335302716

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: -15.621916
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.637409136781936, total energy = -15.621916335302778

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: -15.621916
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.6374090944009367, total energy = -15.621916335302668

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: -15.621916
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.637409135513008, total energy = -15.621916335302672

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: -15.621916
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 3.6374091033358136, total energy = -15.621916335302746

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: -15.621916
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.6374090939643793, total energy = -15.621916335302766

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: -15.621916
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.6374091038480403, total energy = -15.621916335302691

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: -15.621916
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.6374090909026555, total energy = -15.621916335302684

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: -15.621916
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.6374090814962985, total energy = -15.621916335302688

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: -15.621916
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.6374090820550906, total energy = -15.62191633530269

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: -15.621916
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.637409067712724, total energy = -15.621916335302659

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: -15.621916
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.6374090918339768, total energy = -15.621916335302664

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: -15.621916
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.637409093230963, total energy = -15.621916335302766

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: -15.621916
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.637409090064466, total energy = -15.621916335302698

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: -15.621916
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.6374090809375033, total energy = -15.621916335302688

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: -15.621916
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 3.6374090937897563, total energy = -15.621916335302723

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: -15.621916
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.6374091273173654, total energy = -15.621916335302725

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: -15.621916
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.6374090822995635, total energy = -15.621916335302716

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: -15.621916
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.6374090880621233, total energy = -15.621916335302707

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: -15.621916
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.637409117608328, total energy = -15.621916335302755

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: -15.621916
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.6374090894241817, total energy = -15.621916335302728

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: -15.621916
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.6374090641736943, total energy = -15.62191633530264

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: -15.621916
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.6374091332967495, total energy = -15.621916335302679

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: -15.621916
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.6374090814962923, total energy = -15.621916335302696

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: -15.621916
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.6374090677127215, total energy = -15.621916335302666

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: -15.621916
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.63740911721834, total energy = -15.621916335302718

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: -15.621916
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.6374090725556005, total energy = -15.621916335302672

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: -15.621916
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.6374091367819306, total energy = -15.621916335302759

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: -15.621916
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.637409090949216, total energy = -15.621916335302691

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: -15.621916
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.6374090574681714, total energy = -15.621916335302604

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: -15.621916
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.6374090937897563, total energy = -15.621916335302721

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: -15.621916
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.6374090833589414, total energy = -15.621916335302686

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: -15.621916
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.637409118376667, total energy = -15.621916335302675

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: -15.621916
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.6374091033358056, total energy = -15.62191633530274

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: -15.621916
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.6374090966302868, total energy = -15.621916335302735

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: -15.621916
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.6374090939643793, total energy = -15.621916335302764

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: -15.621916
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.637409095652405, total energy = -15.621916335302702

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: -15.621916
         Iterations: 42
         Function evaluations: 88
Results for this minimization:
  a = 3.6374091226141783, total energy = -15.621916335302785

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: -15.621916
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.6374091092526126, total energy = -15.62191633530271

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: -15.621916
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.637409088015551, total energy = -15.621916335302657

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: -15.621916
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.6374091184698045, total energy = -15.621916335302776

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: -15.621916
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.637409081496302, total energy = -15.6219163353027

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: -15.621916
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.6374091198667764, total energy = -15.621916335302675

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: -15.621916
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.6374091089703056, total energy = -15.6219163353027

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: -15.621916
         Iterations: 41
         Function evaluations: 90
Results for this minimization:
  a = 3.6374090710014535, total energy = -15.621916335302684

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: -15.621916
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.637409067712724, total energy = -15.62191633530265

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: -15.621916
         Iterations: 41
         Function evaluations: 90
Results for this minimization:
  a = 3.637409134312479, total energy = -15.621916335302688

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: -15.621916
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.6374090809374913, total energy = -15.621916335302657

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: -15.621916
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.6374091224744833, total energy = -15.621916335302648

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: -15.621916
         Iterations: 40
         Function evaluations: 88
Results for this minimization:
  a = 3.6374090932309593, total energy = -15.621916335302732

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: -15.621916
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.6374090937897563, total energy = -15.621916335302716

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: -15.621916
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.6374091051053297, total energy = -15.621916335302771

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: -15.621916
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.63740912606007, total energy = -15.621916335302707

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: -15.621916
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.6374090807104866, total energy = -15.62191633530266

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: -15.621916
         Iterations: 43
         Function evaluations: 93
Results for this minimization:
  a = 3.6374091214471216, total energy = -15.621916335302762

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: -15.621916
         Iterations: 42
         Function evaluations: 91
Results for this minimization:
  a = 3.6374090937897563, total energy = -15.621916335302728

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: -15.621916
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.6374090763274625, total energy = -15.621916335302624

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: -15.621916
         Iterations: 42
         Function evaluations: 88
Results for this minimization:
  a = 3.6374091273173548, total energy = -15.621916335302734

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: -15.621916
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.6374091014535144, total energy = -15.621916335302739

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: -15.621916
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.6374090838886284, total energy = -15.621916335302664

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: -15.621916
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.6374091184698045, total energy = -15.621916335302766

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: -15.621916
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.637409088062127, total energy = -15.621916335302739

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: -15.621916
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.6374091249424825, total energy = -15.621916335302684

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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1000000000000156 Angstroms and c = -1.7962924780410228 Angstroms; the model cutoff was estimated to be 13.327800003588214 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1125000000000078 Angstroms and c = -1.816704892564203 Angstroms; the model cutoff was estimated to be 13.327800003588214 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.125 Angstroms and c = -1.8371173070873836 Angstroms; the model cutoff was estimated to be 13.327800003588214 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1374999999999922 Angstroms and c = -1.857529721610564 Angstroms; the model cutoff was estimated to be 13.327800003588214 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1500000000000234 Angstroms and c = -1.8779421361338082 Angstroms; the model cutoff was estimated to be 13.327800003588214 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1625000000000156 Angstroms and c = -1.8983545506569885 Angstroms; the model cutoff was estimated to be 13.327800003588214 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1750000000000078 Angstroms and c = -1.9187669651801689 Angstroms; the model cutoff was estimated to be 13.327800003588214 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1875 Angstroms and c = -1.9391793797033494 Angstroms; the model cutoff was estimated to be 13.327800003588214 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 13.327800003588214 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 13.327800003588214 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 13.327800003588214 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 13.327800003588214 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 13.327800003588214 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 13.327800003588214 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 13.327800003588214 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 13.327800003588214 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 13.327800003588214 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 13.327800003588214 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 13.327800003588214 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 13.327800003588214 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 = [3.63740912] Angstroms and c = 4.751891379279675 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 72
         Function evaluations: 156
Results for this minimization:
  a = 3.6373849190409953, c = 5.9399431098890165, total energy = -15.621916362214098

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740912] Angstroms and c = 5.048884590484654 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 76
         Function evaluations: 163
Results for this minimization:
  a = 3.6373848931157307, c = 5.939943260514044, total energy = -15.621916362214085

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740912] Angstroms and c = 5.345877801689634 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 3.637384893928883, c = 5.9399432503673335, total energy = -15.621916362214073

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740912] Angstroms and c = 5.642871012894613 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 66
         Function evaluations: 144
Results for this minimization:
  a = 3.6373848732073784, c = 5.939943221364792, total energy = -15.621916362214085

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740912] Angstroms and c = 5.939864224099592 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 68
         Function evaluations: 145
Results for this minimization:
  a = 3.63738492560652, c = 5.9399431876868904, total energy = -15.621916362214074

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740912] Angstroms and c = 6.236857435304572 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 74
         Function evaluations: 154
Results for this minimization:
  a = 3.637384914484665, c = 5.93994325831212, total energy = -15.621916362214051

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740912] Angstroms and c = 6.533850646509551 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 76
         Function evaluations: 155
Results for this minimization:
  a = 3.6373849273031214, c = 5.939943236385307, total energy = -15.621916362214098

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740912] Angstroms and c = 6.83084385771453 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 70
         Function evaluations: 152
Results for this minimization:
  a = 3.637384912588587, c = 5.939943210174521, total energy = -15.621916362214053

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740912] Angstroms and c = 7.12783706891951 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.621916
         Iterations: 72
         Function evaluations: 150
Results for this minimization:
  a = 3.637384903390715, c = 5.93994323938405, total energy = -15.621916362214048

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

 Final lattice Constants:
   a = 3.6373849190409953 Angstroms, c = 5.9399431098890165 Angstroms, c/a = 1.633026

 Total energy: -15.621916362214098 eV

 Cohesive energy: -3.9054790905535244 eV/atom

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