Element = Lattice = Model = Element: Ti
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 11.403500005602849 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ti

==============================================================================
==============================================================================
 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 11.403500005602849 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 11.403500005602849 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))

Optimization terminated successfully.
         Current function value: -39.312785
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.112227290868759, total energy = -39.31278526540819

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

Optimization terminated successfully.
         Current function value: -39.312785
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.1122272968292313, total energy = -39.31278526540812

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: -39.312785
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.1122272908687627, total energy = -39.312785265408145

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: -39.312785
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.1122272694483413, total energy = -39.31278526540802

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: -39.312785
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.112227317318321, total energy = -39.312785265408024

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: -39.312785
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.112227291218005, total energy = -39.31278526540826

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: -39.312785
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.1122272908687623, total energy = -39.31278526540814

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: -39.312785
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.112227331101895, total energy = -39.31278526540811

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: -39.312785
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.112227302149404, total energy = -39.31278526540817

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: -39.312785
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.112227300443917, total energy = -39.31278526540809

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: -39.312785
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.112227290868759, total energy = -39.31278526540818

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: -39.312785
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.1122273204760864, total energy = -39.31278526540801

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: -39.312785
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.112227296829225, total energy = -39.31278526540813

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: -39.312785
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.1122273310553283, total energy = -39.312785265408046

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: -39.312785
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.112227290868759, total energy = -39.31278526540817

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: -39.312785
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 3.112227300880477, total energy = -39.312785265408145

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: -39.312785
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.1122272959328257, total energy = -39.312785265408145

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: -39.312785
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.1122272991109634, total energy = -39.3127852654081

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: -39.312785
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.1122273173998107, total energy = -39.31278526540803

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: -39.312785
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.112227329611777, total energy = -39.31278526540805

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: -39.312785
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.112227291218005, total energy = -39.3127852654083

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: -39.312785
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.112227305816484, total energy = -39.31278526540814

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: -39.312785
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.1122272968292224, total energy = -39.312785265408166

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: -39.312785
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.1122272640466706, total energy = -39.31278526540797

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: -39.312785
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.1122273311018915, total energy = -39.31278526540814

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: -39.312785
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.112227283010725, total energy = -39.312785265408145

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: -39.312785
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.1122273021494005, total energy = -39.31278526540816

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: -39.312785
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.1122272992972273, total energy = -39.312785265408145

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: -39.312785
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.112227300443921, total energy = -39.31278526540811

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: -39.312785
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.112227310915475, total energy = -39.31278526540812

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: -39.312785
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.112227291218005, total energy = -39.312785265408294

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: -39.312785
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.1122273135930256, total energy = -39.312785265408046

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: -39.312785
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.112227306113343, total energy = -39.31278526540811

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: -39.312785
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.112227307134892, total energy = -39.312785265408145

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: -39.312785
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.1122272968292206, total energy = -39.312785265408166

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: -39.312785
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 3.11222730204463, total energy = -39.31278526540811

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: -39.312785
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.112227332929611, total energy = -39.31278526540809

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: -39.312785
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.1122273311018933, total energy = -39.312785265408095

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: -39.312785
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.112227290868752, total energy = -39.312785265408166

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: -39.312785
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.1122272990643944, total energy = -39.31278526540823

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: -39.312785
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.112227300880477, total energy = -39.31278526540813

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: -39.312785
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.112227335851638, total energy = -39.31278526540811

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: -39.312785
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.11222729615983, total energy = -39.31278526540834

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: -39.312785
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.112227302230887, total energy = -39.31278526540815

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: -39.312785
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.112227325356794, total energy = -39.312785265408074

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: -39.312785
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.112227286968846, total energy = -39.312785265408124

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: -39.312785
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 3.1122273148735964, total energy = -39.312785265408074

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: -39.312785
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.112227317751962, total energy = -39.31278526540811

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: -39.312785
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.1122273296117697, total energy = -39.312785265408046

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: -39.312785
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.1122272942506193, total energy = -39.31278526540812

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: -39.312785
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.112227291218005, total energy = -39.31278526540828

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: -39.312785
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.112227280403027, total energy = -39.31278526540804

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: -39.312785
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.112227306538248, total energy = -39.312785265408166

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: -39.312785
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.1122273077024056, total energy = -39.312785265408216

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: -39.312785
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.112227296829219, total energy = -39.312785265408166

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: -39.312785
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.1122273299843073, total energy = -39.31278526540795

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: -39.312785
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.112227316293871, total energy = -39.31278526540818

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: -39.312785
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.1122272697742894, total energy = -39.31278526540802

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: -39.312785
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.1122273311018844, total energy = -39.3127852654081

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: -39.312785
         Iterations: 43
         Function evaluations: 93
Results for this minimization:
  a = 3.1122273331973656, total energy = -39.31278526540806

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: -39.312785
         Iterations: 42
         Function evaluations: 91
Results for this minimization:
  a = 3.112227283010725, total energy = -39.31278526540815

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: -39.312785
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.1122272970562377, total energy = -39.31278526540811

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: -39.312785
         Iterations: 42
         Function evaluations: 91
Results for this minimization:
  a = 3.1122272982727597, total energy = -39.31278526540808

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: -39.312785
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.1122273167595167, total energy = -39.3127852654083

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: -39.312785
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.1122273061890113, total energy = -39.31278526540817

Attempting to perform relaxation using initial lattice constant guess of a = 9.375 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 = 9.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.9375 Angstroms and c = -1.5309310892394863 Angstroms; the model cutoff was estimated to be 11.403500005602849 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 = 9.5 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 = 9.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.9499999999999922 Angstroms and c = -1.5513435037626666 Angstroms; the model cutoff was estimated to be 11.403500005602849 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 = 9.625 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 = 9.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.9625000000000234 Angstroms and c = -1.5717559182859109 Angstroms; the model cutoff was estimated to be 11.403500005602849 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 = 9.75 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 = 9.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.9750000000000156 Angstroms and c = -1.5921683328090912 Angstroms; the model cutoff was estimated to be 11.403500005602849 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 = 9.875 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 = 9.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.9875000000000078 Angstroms and c = -1.6125807473322717 Angstroms; the model cutoff was estimated to be 11.403500005602849 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 = 10.0 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 = 10.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0 Angstroms and c = -1.632993161855452 Angstroms; the model cutoff was estimated to be 11.403500005602849 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 = 10.125 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 = 10.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0124999999999922 Angstroms and c = -1.6534055763786324 Angstroms; the model cutoff was estimated to be 11.403500005602849 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 = 10.25 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 = 10.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0250000000000234 Angstroms and c = -1.6738179909018767 Angstroms; the model cutoff was estimated to be 11.403500005602849 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 = 10.375 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 = 10.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0375000000000156 Angstroms and c = -1.694230405425057 Angstroms; the model cutoff was estimated to be 11.403500005602849 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 = 10.5 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 = 10.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0500000000000078 Angstroms and c = -1.7146428199482375 Angstroms; the model cutoff was estimated to be 11.403500005602849 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 = 10.625 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 = 10.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0625 Angstroms and c = -1.7350552344714179 Angstroms; the model cutoff was estimated to be 11.403500005602849 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 = 10.75 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 = 10.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0749999999999922 Angstroms and c = -1.7554676489945982 Angstroms; the model cutoff was estimated to be 11.403500005602849 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 = 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 11.403500005602849 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 11.403500005602849 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 11.403500005602849 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 11.403500005602849 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 11.403500005602849 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 11.403500005602849 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 = [3.1122273] Angstroms and c = 4.065796714215108 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -39.312785
         Iterations: 73
         Function evaluations: 158
Results for this minimization:
  a = 3.1122065973121362, c = 5.082313488012684, total energy = -39.31278533313095

Attempting to perform relaxation using initial lattice constant guess of a = [3.1122273] Angstroms and c = 4.319909008853553 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -39.312785
         Iterations: 77
         Function evaluations: 161
Results for this minimization:
  a = 3.1122065904601994, c = 5.0823135334279534, total energy = -39.312785333130996

Attempting to perform relaxation using initial lattice constant guess of a = [3.1122273] Angstroms and c = 4.574021303491997 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -39.312785
         Iterations: 76
         Function evaluations: 158
Results for this minimization:
  a = 3.112206588542164, c = 5.082313460151953, total energy = -39.31278533313088

Attempting to perform relaxation using initial lattice constant guess of a = [3.1122273] Angstroms and c = 4.828133598130441 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -39.312785
         Iterations: 69
         Function evaluations: 150
Results for this minimization:
  a = 3.112206624417562, c = 5.082313472624667, total energy = -39.31278533313097

Attempting to perform relaxation using initial lattice constant guess of a = [3.1122273] Angstroms and c = 5.082245892768886 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -39.312785
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 3.112206596538303, c = 5.08231345138568, total energy = -39.31278533313101

Attempting to perform relaxation using initial lattice constant guess of a = [3.1122273] Angstroms and c = 5.33635818740733 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -39.312785
         Iterations: 77
         Function evaluations: 156
Results for this minimization:
  a = 3.112206589436444, c = 5.082313446937713, total energy = -39.31278533313105

Attempting to perform relaxation using initial lattice constant guess of a = [3.1122273] Angstroms and c = 5.590470482045775 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -39.312785
         Iterations: 73
         Function evaluations: 151
Results for this minimization:
  a = 3.1122066058043014, c = 5.082313435311495, total energy = -39.312785333130975

Attempting to perform relaxation using initial lattice constant guess of a = [3.1122273] Angstroms and c = 5.844582776684219 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -39.312785
         Iterations: 73
         Function evaluations: 158
Results for this minimization:
  a = 3.112206589605224, c = 5.082313542895881, total energy = -39.312785333130904

Attempting to perform relaxation using initial lattice constant guess of a = [3.1122273] Angstroms and c = 6.0986950713226635 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -39.312785
         Iterations: 71
         Function evaluations: 151
Results for this minimization:
  a = 3.1122066016301626, c = 5.082313529566295, total energy = -39.312785333131

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

 Final lattice Constants:
   a = 3.112206589436444 Angstroms, c = 5.082313446937713 Angstroms, c/a = 1.633026

 Total energy: -39.31278533313105 eV

 Cohesive energy: -9.828196333282763 eV/atom

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