Element = Lattice = Model = Element: Sc
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 12.116199993528467 Angstroms
Computed isolated atomic energy of 0.0 eV for species Sc

==============================================================================
==============================================================================
 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 12.116199993528467 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 12.116199993528467 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: -54.985330
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.3067415142431855, total energy = -54.98533013930518

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: -54.985330
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.3067415026249445, total energy = -54.98533013930521

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: -54.985330
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.306741517642516, total energy = -54.98533013930506

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: -54.985330
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.3067415148019816, total energy = -54.985330139305155

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: -54.985330
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.306741524813696, total energy = -54.985330139304956

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: -54.985330
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.306741513311863, total energy = -54.98533013930498

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: -54.985330
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.306741514801982, total energy = -54.98533013930517

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: -54.985330
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.3067415092140457, total energy = -54.98533013930504

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: -54.985330
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.306741520995274, total energy = -54.98533013930509

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: -54.985330
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.3067415148019768, total energy = -54.98533013930509

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: -54.985330
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.3067415142431855, total energy = -54.98533013930517

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: -54.985330
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.3067415401339537, total energy = -54.98533013930482

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: -54.985330
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.3067415026249383, total energy = -54.9853301393051

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: -54.985330
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.3067415386438372, total energy = -54.98533013930484

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: -54.985330
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.306741517223418, total energy = -54.985330139305034

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: -54.985330
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.3067415142431855, total energy = -54.985330139305155

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: -54.985330
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.306741514801979, total energy = -54.98533013930511

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: -54.985330
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.3067414682940575, total energy = -54.98533013930484

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: -54.985330
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.306741524813696, total energy = -54.98533013930498

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: -54.985330
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.306741509353741, total energy = -54.98533013930495

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: -54.985330
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.306741513311863, total energy = -54.985330139304935

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: -54.985330
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.3067415229859742, total energy = -54.98533013930518

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: -54.985330
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.3067415148019785, total energy = -54.985330139305105

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: -54.985330
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.3067415026249356, total energy = -54.985330139305134

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: -54.985330
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.306741509214042, total energy = -54.985330139305056

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: -54.985330
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.3067414984107018, total energy = -54.98533013930514

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: -54.985330
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.3067415297962697, total energy = -54.985330139305134

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: -54.985330
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.3067415277939283, total energy = -54.985330139305205

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: -54.985330
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.3067415148019803, total energy = -54.98533013930512

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: -54.985330
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.306741517223415, total energy = -54.985330139304985

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: -54.985330
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.3067415142431855, total energy = -54.985330139305205

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: -54.985330
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.3067415039273285, total energy = -54.98533013930502

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: -54.985330
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.306741479504851, total energy = -54.98533013930494

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: -54.985330
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.3067415259778508, total energy = -54.98533013930504

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: -54.985330
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.306741502624934, total energy = -54.98533013930514

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: -54.985330
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.3067415461409837, total energy = -54.98533013930473

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: -54.985330
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.3067415342258712, total energy = -54.98533013930506

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: -54.985330
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.306741508655248, total energy = -54.98533013930515

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: -54.985330
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.3067415177822044, total energy = -54.98533013930513

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: -54.985330
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.3067414984106986, total energy = -54.985330139305205

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: -54.985330
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.3067415142431855, total energy = -54.98533013930519

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: -54.985330
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.3067414989229267, total energy = -54.98533013930507

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: -54.985330
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.306741519644852, total energy = -54.985330139305184

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: -54.985330
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.306741507077815, total energy = -54.985330139305155

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: -54.985330
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.306741468294054, total energy = -54.985330139304786

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: -54.985330
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.3067415254190564, total energy = -54.98533013930494

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: -54.985330
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.3067415248136944, total energy = -54.98533013930502

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: -54.985330
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.3067415123688932, total energy = -54.98533013930505

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: -54.985330
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.306741553917519, total energy = -54.985330139304736

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: -54.985330
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.3067415032535745, total energy = -54.985330139305226

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: -54.985330
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.306741514184978, total energy = -54.98533013930497

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: -54.985330
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.3067415385550745, total energy = -54.98533013930489

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: -54.985330
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.3067415229859636, total energy = -54.985330139305255

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: -54.985330
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.306741518009212, total energy = -54.985330139305056

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: -54.985330
         Iterations: 40
         Function evaluations: 82
Results for this minimization:
  a = 3.306741517782207, total energy = -54.98533013930512

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: -54.985330
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.306741501786746, total energy = -54.985330139305084

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: -54.985330
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 3.306741526539557, total energy = -54.98533013930508

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: -54.985330
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.306741501239581, total energy = -54.98533013930504

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: -54.985330
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.306741502881042, total energy = -54.985330139305155

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: -54.985330
         Iterations: 42
         Function evaluations: 88
Results for this minimization:
  a = 3.30674151682178, total energy = -54.98533013930509

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: -54.985330
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.3067414984107018, total energy = -54.98533013930517

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: -54.985330
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.306741514668106, total energy = -54.98533013930496

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: -54.985330
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.3067414830147612, total energy = -54.98533013930475

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: -54.985330
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.3067415095036177, total energy = -54.985330139304985

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: -54.985330
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.3067415277939256, total energy = -54.985330139305226

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: -54.985330
         Iterations: 43
         Function evaluations: 89
Results for this minimization:
  a = 3.3067415066761896, total energy = -54.98533013930504

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: -54.985330
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.306741514801984, total energy = -54.98533013930511

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: -54.985330
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.3067415300290883, total energy = -54.98533013930507

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: -54.985330
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.306741517223408, total energy = -54.985330139305034

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: -54.985330
         Iterations: 41
         Function evaluations: 85
Results for this minimization:
  a = 3.306741514243181, total energy = -54.98533013930513

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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 12.116199993528467 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 = [3.30674152] Angstroms and c = 4.319909036047649 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -54.985330
         Iterations: 69
         Function evaluations: 152
Results for this minimization:
  a = 3.306719511132962, c = 5.399958056361724, total energy = -54.98533023402637

Attempting to perform relaxation using initial lattice constant guess of a = [3.30674152] Angstroms and c = 4.589903350800627 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -54.985330
         Iterations: 67
         Function evaluations: 147
Results for this minimization:
  a = 3.3067195104185094, c = 5.3999580618228205, total energy = -54.9853302340264

Attempting to perform relaxation using initial lattice constant guess of a = [3.30674152] Angstroms and c = 4.859897665553605 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -54.985330
         Iterations: 76
         Function evaluations: 159
Results for this minimization:
  a = 3.3067195122757296, c = 5.399958202201923, total energy = -54.98533023402624

Attempting to perform relaxation using initial lattice constant guess of a = [3.30674152] Angstroms and c = 5.129891980306583 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -54.985330
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 3.3067195217954146, c = 5.399958101160067, total energy = -54.98533023402647

Attempting to perform relaxation using initial lattice constant guess of a = [3.30674152] Angstroms and c = 5.399886295059561 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -54.985330
         Iterations: 65
         Function evaluations: 142
Results for this minimization:
  a = 3.306719485646569, c = 5.399958102234213, total energy = -54.985330234026335

Attempting to perform relaxation using initial lattice constant guess of a = [3.30674152] Angstroms and c = 5.669880609812539 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -54.985330
         Iterations: 73
         Function evaluations: 154
Results for this minimization:
  a = 3.3067195119635198, c = 5.399958123277813, total energy = -54.98533023402646

Attempting to perform relaxation using initial lattice constant guess of a = [3.30674152] Angstroms and c = 5.939874924565517 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -54.985330
         Iterations: 72
         Function evaluations: 157
Results for this minimization:
  a = 3.3067195118349226, c = 5.39995804732396, total energy = -54.985330234026584

Attempting to perform relaxation using initial lattice constant guess of a = [3.30674152] Angstroms and c = 6.209869239318495 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -54.985330
         Iterations: 73
         Function evaluations: 157
Results for this minimization:
  a = 3.306719509370591, c = 5.399958052307431, total energy = -54.98533023402643

Attempting to perform relaxation using initial lattice constant guess of a = [3.30674152] Angstroms and c = 6.479863554071473 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -54.985330
         Iterations: 73
         Function evaluations: 154
Results for this minimization:
  a = 3.306719489969473, c = 5.399958080944982, total energy = -54.98533023402649

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

 Final lattice Constants:
   a = 3.3067195118349226 Angstroms, c = 5.39995804732396 Angstroms, c/a = 1.633026

 Total energy: -54.985330234026584 eV

 Cohesive energy: -13.746332558506646 eV/atom

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