Element = Lattice = Model = Element: Na
Lattice: hcp
Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_003
Computed model cutoff of 14.31300000224266 Angstroms
Computed isolated atomic energy of 0.0 eV for species Na

==============================================================================
==============================================================================
 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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: -4.003850
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.938505365699535, total energy = -4.003850377482065

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: -4.003850
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.938505396211988, total energy = -4.003850377482074

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: -4.003850
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.93850541561842, total energy = -4.00385037748208

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: -4.003850
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.938505429541692, total energy = -4.003850377482079

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: -4.003850
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.938505482673649, total energy = -4.0038503774820695

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: -4.003850
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.93850547950715, total energy = -4.003850377482065

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: -4.003850
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.938505423953756, total energy = -4.003850377482079

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: -4.003850
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 3.938505350879856, total energy = -4.003850377482066

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: -4.003850
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.938505425991025, total energy = -4.003850377482075

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: -4.003850
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.938505440717565, total energy = -4.00385037748208

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: -4.003850
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.938505447783979, total energy = -4.003850377482073

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: -4.003850
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.938505409657955, total energy = -4.003850377482078

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: -4.003850
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.938505367934707, total energy = -4.003850377482062

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: -4.003850
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 3.9385054423473775, total energy = -4.003850377482075

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: -4.003850
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.9385054233018333, total energy = -4.00385037748207

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: -4.003850
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.938505423953759, total energy = -4.003850377482081

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: -4.003850
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.938505414966494, total energy = -4.003850377482078

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: -4.003850
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.9385053969919683, total energy = -4.00385037748208

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: -4.003850
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.938505429541692, total energy = -4.00385037748208

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: -4.003850
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.938505494222045, total energy = -4.0038503774820615

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: -4.003850
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 3.9385054528713224, total energy = -4.0038503774820695

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: -4.003850
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.938505339575932, total energy = -4.003850377482067

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: -4.003850
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.9385054795071475, total energy = -4.003850377482062

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: -4.003850
         Iterations: 35
         Function evaluations: 79
Results for this minimization:
  a = 3.9385054130107164, total energy = -4.003850377482075

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: -4.003850
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.9385054528189345, total energy = -4.003850377482072

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: -4.003850
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.938505452871322, total energy = -4.003850377482071

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: -4.003850
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.9385053524281837, total energy = -4.003850377482067

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: -4.003850
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.9385054590180504, total energy = -4.003850377482066

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: -4.003850
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 3.9385054577142, total energy = -4.0038503774820775

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: -4.003850
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.938505377620456, total energy = -4.003850377482075

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: -4.003850
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.93850544169545, total energy = -4.0038503774820695

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: -4.003850
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.9385054921731353, total energy = -4.0038503774820615

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: -4.003850
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.9385054722428308, total energy = -4.003850377482074

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: -4.003850
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.938505424215691, total energy = -4.003850377482081

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: -4.003850
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9385054096579517, total energy = -4.003850377482073

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: -4.003850
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9385054477024815, total energy = -4.003850377482076

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: -4.003850
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9385053969919643, total energy = -4.003850377482075

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: -4.003850
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9385054292273685, total energy = -4.003850377482089

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: -4.003850
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.9385054423473775, total energy = -4.0038503774820775

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: -4.003850
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9385054335929444, total energy = -4.00385037748207

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: -4.003850
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.938505427539344, total energy = -4.003850377482068

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: -4.003850
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.9385054550424616, total energy = -4.003850377482075

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: -4.003850
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.938505457900462, total energy = -4.003850377482076

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: -4.003850
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.938505403988529, total energy = -4.003850377482074

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: -4.003850
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.938505384651943, total energy = -4.003850377482075

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: -4.003850
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.9385055010672616, total energy = -4.0038503774820535

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: -4.003850
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9385053956415437, total energy = -4.00385037748207

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: -4.003850
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.9385053567879345, total energy = -4.003850377482065

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: -4.003850
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.938505429192446, total energy = -4.00385037748207

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: -4.003850
         Iterations: 38
         Function evaluations: 85
Results for this minimization:
  a = 3.9385055334772954, total energy = -4.003850377482057

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: -4.003850
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.938505403278385, total energy = -4.003850377482076

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: -4.003850
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.938505423115559, total energy = -4.003850377482068

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: -4.003850
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.938505452685054, total energy = -4.003850377482073

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: -4.003850
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.9385053645819426, total energy = -4.003850377482069

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: -4.003850
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.9385054194834117, total energy = -4.003850377482071

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: -4.003850
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.938505325466383, total energy = -4.003850377482058

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: -4.003850
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.9385054098442116, total energy = -4.003850377482083

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: -4.003850
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.9385053543664945, total energy = -4.003850377482066

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: -4.003850
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.9385054130107164, total energy = -4.003850377482077

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: -4.003850
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.938505383580927, total energy = -4.00385037748207

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: -4.003850
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.938505452871311, total energy = -4.0038503774820695

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: -4.003850
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.9385054543148645, total energy = -4.003850377482068

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: -4.003850
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.938505439087744, total energy = -4.003850377482069

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: -4.003850
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.9385054294325528, total energy = -4.0038503774820695

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: -4.003850
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.9385053524281872, total energy = -4.003850377482067

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: -4.003850
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.9385054285754326, total energy = -4.003850377482074

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: -4.003850
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.938505466282359, total energy = -4.003850377482066

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: -4.003850
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9385054364443888, total energy = -4.003850377482074

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: -4.003850
         Iterations: 42
         Function evaluations: 91
Results for this minimization:
  a = 3.938505478319712, total energy = -4.003850377482069

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: -4.003850
         Iterations: 40
         Function evaluations: 88
Results for this minimization:
  a = 3.9385053695761645, total energy = -4.003850377482065

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: -4.003850
         Iterations: 41
         Function evaluations: 90
Results for this minimization:
  a = 3.938505432987573, total energy = -4.003850377482062

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: -4.003850
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.9385054363497978, total energy = -4.003850377482066

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: -4.003850
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.9385054416954466, total energy = -4.003850377482071

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: -4.003850
         Iterations: 40
         Function evaluations: 88
Results for this minimization:
  a = 3.9385054130107164, total energy = -4.003850377482076

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: -4.003850
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.9385053575155373, total energy = -4.003850377482069

Attempting to perform relaxation using initial lattice constant guess of a = 10.875 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 = 10.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0875000000000234 Angstroms and c = -1.7758800635178424 Angstroms; the model cutoff was estimated to be 14.31300000224266 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1000000000000156 Angstroms and c = -1.7962924780410228 Angstroms; the model cutoff was estimated to be 14.31300000224266 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1125000000000078 Angstroms and c = -1.816704892564203 Angstroms; the model cutoff was estimated to be 14.31300000224266 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.125 Angstroms and c = -1.8371173070873836 Angstroms; the model cutoff was estimated to be 14.31300000224266 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1374999999999922 Angstroms and c = -1.857529721610564 Angstroms; the model cutoff was estimated to be 14.31300000224266 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1500000000000234 Angstroms and c = -1.8779421361338082 Angstroms; the model cutoff was estimated to be 14.31300000224266 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1625000000000156 Angstroms and c = -1.8983545506569885 Angstroms; the model cutoff was estimated to be 14.31300000224266 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1750000000000078 Angstroms and c = -1.9187669651801689 Angstroms; the model cutoff was estimated to be 14.31300000224266 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1875 Angstroms and c = -1.9391793797033494 Angstroms; the model cutoff was estimated to be 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 14.31300000224266 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 = [3.93850543] Angstroms and c = 5.145241947087092 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.003989
         Iterations: 70
         Function evaluations: 153
Results for this minimization:
  a = 3.93067901159006, c = 6.456688885635664, total energy = -4.003989068776844

Attempting to perform relaxation using initial lattice constant guess of a = [3.93850543] Angstroms and c = 5.466819568780035 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.003989
         Iterations: 76
         Function evaluations: 155
Results for this minimization:
  a = 3.930679017655322, c = 6.456688929861576, total energy = -4.003989068776837

Attempting to perform relaxation using initial lattice constant guess of a = [3.93850543] Angstroms and c = 5.788397190472978 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.003989
         Iterations: 79
         Function evaluations: 167
Results for this minimization:
  a = 3.9306790337237305, c = 6.456688738943624, total energy = -4.003989068776836

Attempting to perform relaxation using initial lattice constant guess of a = [3.93850543] Angstroms and c = 6.1099748121659205 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.003989
         Iterations: 70
         Function evaluations: 151
Results for this minimization:
  a = 3.9306790155487272, c = 6.4566889759871025, total energy = -4.003989068776833

Attempting to perform relaxation using initial lattice constant guess of a = [3.93850543] Angstroms and c = 6.431552433858863 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.003989
         Iterations: 62
         Function evaluations: 142
Results for this minimization:
  a = 3.9306789375410354, c = 6.456689041090606, total energy = -4.003989068776837

Attempting to perform relaxation using initial lattice constant guess of a = [3.93850543] Angstroms and c = 6.753130055551806 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.003989
         Iterations: 73
         Function evaluations: 154
Results for this minimization:
  a = 3.930679018046066, c = 6.456688796565874, total energy = -4.003989068776848

Attempting to perform relaxation using initial lattice constant guess of a = [3.93850543] Angstroms and c = 7.074707677244749 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.003989
         Iterations: 67
         Function evaluations: 150
Results for this minimization:
  a = 3.930678946076177, c = 6.456688786728901, total energy = -4.003989068776841

Attempting to perform relaxation using initial lattice constant guess of a = [3.93850543] Angstroms and c = 7.396285298937692 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.003989
         Iterations: 69
         Function evaluations: 154
Results for this minimization:
  a = 3.9306789465483796, c = 6.456688734531685, total energy = -4.003989068776834

Attempting to perform relaxation using initial lattice constant guess of a = [3.93850543] Angstroms and c = 7.717862920630635 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.003989
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 3.9306788656631957, c = 6.456689001327405, total energy = -4.003989068776826

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

 Final lattice Constants:
   a = 3.930679018046066 Angstroms, c = 6.456688796565874 Angstroms, c/a = 1.642640

 Total energy: -4.003989068776848 eV

 Cohesive energy: -1.000997267194212 eV/atom

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