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

==============================================================================
==============================================================================
 Starting optimization to find optimum lattice constant 'a' with c/a fixed to
 sqrt(8/3)
==============================================================================
==============================================================================


Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms
Exception message:
Attempted to evaluate energy at a = 1.0 Angstroms and c = 1.632993161855452 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms
Exception message:
Attempted to evaluate energy at a = 1.125 Angstroms and c = 1.8371173070873836 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms
Exception message:
Attempted to evaluate energy at a = 1.25 Angstroms and c = 2.041241452319315 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms
Exception message:
Attempted to evaluate energy at a = 1.375 Angstroms and c = 2.2453655975512468 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -18.379489
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.948634015023714, total energy = -18.379489018062657

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: -18.379489
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.9486340150237114, total energy = -18.379489018062653

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: -18.379489
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.9486340165138247, total energy = -18.37948901806261

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: -18.379489
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.9486340504372492, total energy = -18.37948901806257

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: -18.379489
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.948634046316151, total energy = -18.37948901806261

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: -18.379489
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9486340169096388, total energy = -18.379489018062642

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: -18.379489
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.9486339971423154, total energy = -18.379489018062593

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: -18.379489
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9486340079456537, total energy = -18.37948901806266

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: -18.379489
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9486340208677575, total energy = -18.379489018062642

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: -18.379489
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.9486339982599046, total energy = -18.37948901806261

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: -18.379489
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9486340225674263, total energy = -18.379489018062646

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: -18.379489
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 3.9486340463161476, total energy = -18.37948901806263

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: -18.379489
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.9486340150237114, total energy = -18.379489018062646

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: -18.379489
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.948634057014715, total energy = -18.379489018062568

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: -18.379489
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.9486340150237096, total energy = -18.379489018062646

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: -18.379489
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.9486340340226906, total energy = -18.37948901806262

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: -18.379489
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.9486340165138256, total energy = -18.379489018062614

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: -18.379489
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.948634006688372, total energy = -18.379489018062642

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: -18.379489
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.948634050786495, total energy = -18.37948901806256

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: -18.379489
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 3.9486340407514953, total energy = -18.379489018062664

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: -18.379489
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 3.9486340463161476, total energy = -18.379489018062614

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: -18.379489
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.9486340440809724, total energy = -18.37948901806261

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: -18.379489
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.9486340169096357, total energy = -18.379489018062632

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: -18.379489
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.9486340097500943, total energy = -18.379489018062692

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: -18.379489
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.9486340231262136, total energy = -18.37948901806261

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: -18.379489
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.9486340088478746, total energy = -18.37948901806267

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: -18.379489
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.9486340150237096, total energy = -18.379489018062642

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: -18.379489
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.948634014569688, total energy = -18.37948901806265

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: -18.379489
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9486340208677575, total energy = -18.379489018062635

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: -18.379489
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9486340260133126, total energy = -18.379489018062618

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: -18.379489
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.948633998321019, total energy = -18.37948901806264

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: -18.379489
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.948634022567422, total energy = -18.37948901806265

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: -18.379489
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.9486340112984157, total energy = -18.3794890180626

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: -18.379489
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.948634032974951, total energy = -18.379489018062625

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: -18.379489
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.948634046316143, total energy = -18.37948901806263

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: -18.379489
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9486339777708035, total energy = -18.379489018062582

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: -18.379489
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.948634044080968, total energy = -18.379489018062657

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: -18.379489
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9486340197632646, total energy = -18.37948901806263

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: -18.379489
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.9486340575967915, total energy = -18.37948901806258

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: -18.379489
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.9486340210656623, total energy = -18.379489018062657

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: -18.379489
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.9486340126022657, total energy = -18.379489018062642

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: -18.379489
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.9486340342322315, total energy = -18.379489018062625

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: -18.379489
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.9486340440809697, total energy = -18.379489018062653

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: -18.379489
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.94863399778842, total energy = -18.379489018062596

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: -18.379489
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.948634018632582, total energy = -18.379489018062664

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: -18.379489
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.948634014360136, total energy = -18.379489018062667

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: -18.379489
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.9486340080387827, total energy = -18.37948901806263

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: -18.379489
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.948634012162798, total energy = -18.379489018062632

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: -18.379489
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.948634050786495, total energy = -18.37948901806256

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: -18.379489
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.948634016513827, total energy = -18.379489018062625

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: -18.379489
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.9486340414732597, total energy = -18.37948901806264

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: -18.379489
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.948634018673322, total energy = -18.37948901806262

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: -18.379489
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.948634046316144, total energy = -18.37948901806263

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: -18.379489
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.9486340126022696, total energy = -18.37948901806263

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: -18.379489
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.948634044080976, total energy = -18.379489018062603

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: -18.379489
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.94863406792282, total energy = -18.379489018062543

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: -18.379489
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.9486340169096286, total energy = -18.379489018062625

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: -18.379489
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.948634046316143, total energy = -18.379489018062635

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: -18.379489
         Iterations: 42
         Function evaluations: 91
Results for this minimization:
  a = 3.9486340097500943, total energy = -18.379489018062703

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: -18.379489
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.948634004965428, total energy = -18.37948901806261

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: -18.379489
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.948634023126203, total energy = -18.379489018062646

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: -18.379489
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.948634013743132, total energy = -18.379489018062635

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: -18.379489
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.948634008847871, total energy = -18.379489018062657

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: -18.379489
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9486340339135495, total energy = -18.379489018062635

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: -18.379489
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.948634015023713, total energy = -18.379489018062667

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: -18.379489
         Iterations: 40
         Function evaluations: 88
Results for this minimization:
  a = 3.9486340386385432, total energy = -18.379489018062614

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: -18.379489
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.948634044080965, total energy = -18.37948901806266

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: -18.379489
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.9486340382136365, total energy = -18.379489018062607

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: -18.379489
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9486340208677575, total energy = -18.379489018062653

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: -18.379489
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.9486340139061267, total energy = -18.379489018062607

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: -18.379489
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.948634026013302, total energy = -18.379489018062632

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: -18.379489
         Iterations: 42
         Function evaluations: 88
Results for this minimization:
  a = 3.948633981309822, total energy = -18.379489018062568

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: -18.379489
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.9486339983210152, total energy = -18.37948901806262

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: -18.379489
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 3.9486340318144357, total energy = -18.379489018062586

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: -18.379489
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.9486340225674255, total energy = -18.37948901806265

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: -18.379489
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.9486340424744273, total energy = -18.3794890180626

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: -18.379489
         Iterations: 42
         Function evaluations: 92
Results for this minimization:
  a = 3.9486340184695927, total energy = -18.37948901806264

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: -18.379489
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9486339971423097, total energy = -18.37948901806261

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: -18.379489
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.948634034153656, total energy = -18.37948901806267

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: -18.379489
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.948634045178192, total energy = -18.37948901806254

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: -18.379489
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9486340463161325, total energy = -18.379489018062614

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: -18.379489
         Iterations: 42
         Function evaluations: 88
Results for this minimization:
  a = 3.9486340501796695, total energy = -18.37948901806262

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: -18.379489
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.9486340127885287, total energy = -18.3794890180626

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

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


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2000000000000313 Angstroms and c = -1.9595917942265935 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2125000000000057 Angstroms and c = -1.980004208749745 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2250000000000156 Angstroms and c = -2.000416623272954 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2375000000000256 Angstroms and c = -2.0208290377961635 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.25 Angstroms and c = -2.041241452319315 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 12.625 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2625000000000313 Angstroms and c = -2.0616538668425592 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 12.75 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2750000000000057 Angstroms and c = -2.0820662813657105 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 12.875 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2875000000000156 Angstroms and c = -2.10247869588892 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 13.0 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3000000000000256 Angstroms and c = -2.1228911104121293 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 13.125 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3125 Angstroms and c = -2.143303524935281 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 13.25 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3250000000000313 Angstroms and c = -2.163715939458525 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 13.375 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3375000000000057 Angstroms and c = -2.1841283539816763 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 13.5 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3500000000000156 Angstroms and c = -2.2045407685048857 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 13.625 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3625000000000256 Angstroms and c = -2.224953183028095 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 13.75 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.375 Angstroms and c = -2.2453655975512468 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 13.875 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3875000000000313 Angstroms and c = -2.265778012074491 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 14.0 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 14.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4000000000000057 Angstroms and c = -2.286190426597642 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 14.125 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 14.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4125000000000156 Angstroms and c = -2.3066028411208515 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 14.25 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 14.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4250000000000256 Angstroms and c = -2.327015255644061 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 14.375 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 14.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4375 Angstroms and c = -2.3474276701672125 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 14.5 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 14.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4500000000000313 Angstroms and c = -2.3678400846904566 Angstroms; the model cutoff was estimated to be 14.468199996277722 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


==============================================================================
==============================================================================
 Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================


Attempting to perform relaxation using initial lattice constant guess of a = [3.94863401] Angstroms and c = 5.158473869273423 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.379489
         Iterations: 70
         Function evaluations: 151
Results for this minimization:
  a = 3.9486077891445857, c = 6.448178101882128, total energy = -18.379489049724317

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863401] Angstroms and c = 5.480878486103012 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.379489
         Iterations: 74
         Function evaluations: 155
Results for this minimization:
  a = 3.9486077637061348, c = 6.448178062705409, total energy = -18.37948904972437

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863401] Angstroms and c = 5.803283102932601 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.379489
         Iterations: 77
         Function evaluations: 161
Results for this minimization:
  a = 3.948607760033266, c = 6.448178091544404, total energy = -18.37948904972435

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863401] Angstroms and c = 6.1256877197621895 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.379489
         Iterations: 72
         Function evaluations: 157
Results for this minimization:
  a = 3.9486077900382788, c = 6.4481780978752585, total energy = -18.37948904972434

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863401] Angstroms and c = 6.448092336591778 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.379489
         Iterations: 71
         Function evaluations: 145
Results for this minimization:
  a = 3.948607735741763, c = 6.448178103588706, total energy = -18.379489049724327

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863401] Angstroms and c = 6.770496953421367 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.379489
         Iterations: 75
         Function evaluations: 155
Results for this minimization:
  a = 3.9486077688986168, c = 6.448178101462521, total energy = -18.3794890497244

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863401] Angstroms and c = 7.092901570250956 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.379489
         Iterations: 72
         Function evaluations: 156
Results for this minimization:
  a = 3.948607729031975, c = 6.448178166164108, total energy = -18.379489049724327

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863401] Angstroms and c = 7.415306187080545 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.379489
         Iterations: 74
         Function evaluations: 156
Results for this minimization:
  a = 3.948607766494532, c = 6.44817808581827, total energy = -18.379489049724334

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863401] Angstroms and c = 7.737710803910134 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.379489
         Iterations: 72
         Function evaluations: 155
Results for this minimization:
  a = 3.9486077655013485, c = 6.448178060499652, total energy = -18.379489049724363

Attempting to perform relaxation using initial lattice constant guess of a = [3.94863401] Angstroms and c = 8.060115420739724 = ([2.04124145] * a) Angstroms

Optimization terminated successfully.
         Current function value: -18.379489
         Iterations: 75
         Function evaluations: 160
Results for this minimization:
  a = 3.9486077675420383, c = 6.448178038352248, total energy = -18.379489049724334

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

 Final lattice Constants:
   a = 3.9486077688986168 Angstroms, c = 6.448178101462521 Angstroms, c/a = 1.633026

 Total energy: -18.3794890497244 eV

 Cohesive energy: -4.5948722624311 eV/atom

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