Element = Lattice = Model = Element: Kr
Lattice: hcp
Model: LJ_Shifted_Bernardes_1958MedCutoff_Kr__MO_984281096460_004
Computed model cutoff of 14.500000000111791 Angstroms
Computed isolated atomic energy of 0.0 eV for species Kr

==============================================================================
==============================================================================
 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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: -0.465980
         Iterations: 40
         Function evaluations: 82
Results for this minimization:
  a = 3.9846046262886436, total energy = -0.4659802912034402

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: -0.465980
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.9846046103164587, total energy = -0.4659802912034398

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: -0.465980
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.984604630246759, total energy = -0.4659802912034409

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: -0.465980
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.9846046306192875, total energy = -0.4659802912034402

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: -0.465980
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.9846046190708915, total energy = -0.46598029120344114

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: -0.465980
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.984604637511077, total energy = -0.4659802912034408

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: -0.465980
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9846046211197965, total energy = -0.4659802912034409

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: -0.465980
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9846045989892405, total energy = -0.46598029120343915

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: -0.465980
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.9846046194434166, total energy = -0.46598029120343976

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: -0.465980
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.9846046485006834, total energy = -0.46598029120344164

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: -0.465980
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.984604636579757, total energy = -0.4659802912034412

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: -0.465980
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.9846046365797525, total energy = -0.4659802912034408

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: -0.465980
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.984604630339894, total energy = -0.4659802912034434

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: -0.465980
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.9846046222373843, total energy = -0.46598029120344125

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: -0.465980
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.984604621061592, total energy = -0.4659802912034394

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: -0.465980
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.9846046194434184, total energy = -0.4659802912034398

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: -0.465980
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.984604630246759, total energy = -0.4659802912034406

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: -0.465980
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.9846045963466175, total energy = -0.46598029120344087

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: -0.465980
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 3.9846046306192875, total energy = -0.46598029120344026

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: -0.465980
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.9846046453341843, total energy = -0.4659802912034395

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: -0.465980
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 3.9846046343445773, total energy = -0.46598029120343804

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: -0.465980
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 3.984604677557946, total energy = -0.4659802912034375

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: -0.465980
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.9846046375110746, total energy = -0.4659802912034402

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: -0.465980
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.984604638069868, total energy = -0.4659802912034394

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: -0.465980
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.9846046211197956, total energy = -0.46598029120344103

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: -0.465980
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.984604644030332, total energy = -0.46598029120344064

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: -0.465980
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 3.9846045983256766, total energy = -0.4659802912034388

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: -0.465980
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.9846047005907144, total energy = -0.46598029120343615

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: -0.465980
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.9846046194434166, total energy = -0.46598029120344

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: -0.465980
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.984604582190512, total energy = -0.4659802912034376

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: -0.465980
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.98460464850068, total energy = -0.4659802912034416

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: -0.465980
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.9846045906364473, total energy = -0.46598029120344153

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: -0.465980
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9846046367078065, total energy = -0.4659802912034408

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: -0.465980
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.984604619705351, total energy = -0.46598029120344087

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: -0.465980
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.984604636579749, total energy = -0.4659802912034402

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: -0.465980
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.984604661539196, total energy = -0.4659802912034412

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: -0.465980
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.984604619443413, total energy = -0.46598029120344003

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: -0.465980
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.984604596346615, total energy = -0.4659802912034405

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: -0.465980
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9846046222373843, total energy = -0.46598029120344153

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: -0.465980
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.9846046369668313, total energy = -0.4659802912034407

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: -0.465980
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.984604617580768, total energy = -0.4659802912034389

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: -0.465980
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.984604606032366, total energy = -0.4659802912034389

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: -0.465980
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.984604619443414, total energy = -0.4659802912034401

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: -0.465980
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.9846046222373843, total energy = -0.46598029120344137

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: -0.465980
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.984604630246757, total energy = -0.4659802912034405

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: -0.465980
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.9846046306192826, total energy = -0.46598029120344037

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: -0.465980
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.9846045963466104, total energy = -0.46598029120344087

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: -0.465980
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.984604668215612, total energy = -0.4659802912034396

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: -0.465980
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.9846046306192875, total energy = -0.4659802912034407

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: -0.465980
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.984604629360551, total energy = -0.46598029120344014

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: -0.465980
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.9846046222373745, total energy = -0.4659802912034431

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: -0.465980
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.9846046240534565, total energy = -0.4659802912034412

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: -0.465980
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.984604634344574, total energy = -0.46598029120343826

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: -0.465980
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.9846046902239323, total energy = -0.4659802912034364

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: -0.465980
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.9846046222373883, total energy = -0.4659802912034414

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: -0.465980
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.984604658922751, total energy = -0.4659802912034415

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: -0.465980
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.9846046375110675, total energy = -0.46598029120343976

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: -0.465980
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.984604619343004, total energy = -0.46598029120344286

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: -0.465980
         Iterations: 40
         Function evaluations: 89
Results for this minimization:
  a = 3.984604638069868, total energy = -0.46598029120343964

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: -0.465980
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.9846045898040803, total energy = -0.4659802912034379

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: -0.465980
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.984604621119785, total energy = -0.4659802912034414

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: -0.465980
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.984604613576076, total energy = -0.46598029120343953

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: -0.465980
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.9846046440303287, total energy = -0.4659802912034406

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: -0.465980
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.9846046222373843, total energy = -0.46598029120344187

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: -0.465980
         Iterations: 42
         Function evaluations: 91
Results for this minimization:
  a = 3.98460459832568, total energy = -0.46598029120343937

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: -0.465980
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.9846046373160657, total energy = -0.4659802912034411

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: -0.465980
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.984604626982755, total energy = -0.46598029120343964

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: -0.465980
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.984604654704886, total energy = -0.4659802912034408

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: -0.465980
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.9846046515740454, total energy = -0.4659802912034395

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: -0.465980
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.9846046546474136, total energy = -0.4659802912034397

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: -0.465980
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.984604582190501, total energy = -0.4659802912034375

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: -0.465980
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.984604642419427, total energy = -0.4659802912034402

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: -0.465980
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.9846046485006763, total energy = -0.46598029120344137

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: -0.465980
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.9846046324892086, total energy = -0.46598029120344103

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: -0.465980
         Iterations: 41
         Function evaluations: 90
Results for this minimization:
  a = 3.9846045981452387, total energy = -0.46598029120343837

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: -0.465980
         Iterations: 42
         Function evaluations: 87
Results for this minimization:
  a = 3.9846046112011972, total energy = -0.4659802912034406

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: -0.465980
         Iterations: 43
         Function evaluations: 90
Results for this minimization:
  a = 3.98460460533387, total energy = -0.46598029120344026

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: -0.465980
         Iterations: 42
         Function evaluations: 88
Results for this minimization:
  a = 3.984604632260739, total energy = -0.46598029120344053

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: -0.465980
         Iterations: 43
         Function evaluations: 93
Results for this minimization:
  a = 3.9846046198363183, total energy = -0.46598029120344064

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: -0.465980
         Iterations: 41
         Function evaluations: 90
Results for this minimization:
  a = 3.9846046372549657, total energy = -0.4659802912034388

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: -0.465980
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.9846046183723827, total energy = -0.4659802912034397

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: -0.465980
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.984604622237376, total energy = -0.46598029120344225

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: -0.465980
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.984604644098722, total energy = -0.4659802912034411

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

Optimization terminated successfully.
         Current function value: -0.465980
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.9846046304810443, total energy = -0.46598029120344137

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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 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 14.500000000111791 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 14.625 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 14.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4625000000000057 Angstroms and c = -2.388252499213608 Angstroms; the model cutoff was estimated to be 14.500000000111791 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 = [3.98460463] Angstroms and c = 5.205465691234095 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.465980
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 3.984578122099218, c = 6.50691862195397, total energy = -0.4659802920067464

Attempting to perform relaxation using initial lattice constant guess of a = [3.98460463] Angstroms and c = 5.530807296936226 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.465980
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 3.9845781378979197, c = 6.506918710690114, total energy = -0.46598029200674834

Attempting to perform relaxation using initial lattice constant guess of a = [3.98460463] Angstroms and c = 5.856148902638357 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.465980
         Iterations: 78
         Function evaluations: 159
Results for this minimization:
  a = 3.9845781526126953, c = 6.506918627417537, total energy = -0.46598029200674845

Attempting to perform relaxation using initial lattice constant guess of a = [3.98460463] Angstroms and c = 6.181490508340488 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.465980
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 3.9845781579184165, c = 6.5069187226374225, total energy = -0.4659802920067461

Attempting to perform relaxation using initial lattice constant guess of a = [3.98460463] Angstroms and c = 6.506832114042619 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.465980
         Iterations: 68
         Function evaluations: 149
Results for this minimization:
  a = 3.9845781070080335, c = 6.506918779460856, total energy = -0.46598029200674523

Attempting to perform relaxation using initial lattice constant guess of a = [3.98460463] Angstroms and c = 6.83217371974475 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.465980
         Iterations: 74
         Function evaluations: 152
Results for this minimization:
  a = 3.984578139130908, c = 6.506918699213285, total energy = -0.46598029200674784

Attempting to perform relaxation using initial lattice constant guess of a = [3.98460463] Angstroms and c = 7.157515325446881 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.465980
         Iterations: 78
         Function evaluations: 162
Results for this minimization:
  a = 3.9845781532053737, c = 6.5069186423933445, total energy = -0.46598029200674707

Attempting to perform relaxation using initial lattice constant guess of a = [3.98460463] Angstroms and c = 7.482856931149012 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.465980
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 3.9845781415558843, c = 6.506918689404777, total energy = -0.4659802920067479

Attempting to perform relaxation using initial lattice constant guess of a = [3.98460463] Angstroms and c = 7.808198536851143 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.465980
         Iterations: 79
         Function evaluations: 169
Results for this minimization:
  a = 3.9845781286206456, c = 6.50691868760347, total energy = -0.46598029200674873

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

 Final lattice Constants:
   a = 3.9845781286206456 Angstroms, c = 6.50691868760347 Angstroms, c/a = 1.633026

 Total energy: -0.46598029200674873 eV

 Cohesive energy: -0.11649507300168718 eV/atom

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