Element = Lattice = Model = Element: Ca
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 12.54389999523762 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ca

==============================================================================
==============================================================================
 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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))

Optimization terminated successfully.
         Current function value: -4.419315
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.423441267013559, total energy = -4.419314680035796

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: -4.419315
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.4234412670135543, total energy = -4.419314680035793

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: -4.419315
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.423441307060424, total energy = -4.419314680035794

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: -4.419315
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.423441290296614, total energy = -4.419314680035781

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: -4.419315
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.4234412647783756, total energy = -4.419314680035785

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: -4.419315
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.423441267013553, total energy = -4.41931468003579

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: -4.419315
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.4234412716818063, total energy = -4.419314680035779

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: -4.419315
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.4234412681311372, total energy = -4.419314680035789

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: -4.419315
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.4234413253143403, total energy = -4.419314680035782

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: -4.419315
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.4234413283411413, total energy = -4.4193146800357646

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: -4.419315
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.4234412974677997, total energy = -4.419314680035791

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: -4.419315
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.423441267013552, total energy = -4.41931468003579

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: -4.419315
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.4234412891790265, total energy = -4.419314680035798

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: -4.419315
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.423441268131138, total energy = -4.419314680035788

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: -4.419315
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.423441285849549, total energy = -4.419314680035794

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: -4.419315
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.4234412849647935, total energy = -4.419314680035803

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: -4.419315
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.4234412681311364, total energy = -4.419314680035788

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: -4.419315
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.423441290296614, total energy = -4.419314680035781

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: -4.419315
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.423441289179027, total energy = -4.419314680035798

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: -4.419315
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.4234412647783756, total energy = -4.419314680035783

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: -4.419315
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.42344134247396, total energy = -4.419314680035754

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: -4.419315
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 3.4234412670135494, total energy = -4.419314680035786

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: -4.419315
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.4234412670135512, total energy = -4.419314680035788

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: -4.419315
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.42344130789861, total energy = -4.4193146800358045

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: -4.419315
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.423441296326928, total energy = -4.41931468003579

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: -4.419315
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.4234412681311337, total energy = -4.419314680035783

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: -4.419315
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.4234412761405095, total energy = -4.419314680035777

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: -4.419315
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.423441325314344, total energy = -4.419314680035785

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: -4.419315
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.4234413094818565, total energy = -4.419314680035785

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: -4.419315
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.4234413283411413, total energy = -4.419314680035765

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: -4.419315
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.423441298998656, total energy = -4.4193146800358045

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: -4.419315
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.423441307124448, total energy = -4.419314680035814

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: -4.419315
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.4234413109719757, total energy = -4.419314680035783

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: -4.419315
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.423441275081129, total energy = -4.419314680035789

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: -4.419315
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.4234412647783756, total energy = -4.419314680035784

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: -4.419315
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.423441289179022, total energy = -4.419314680035792

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: -4.419315
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.4234412874560785, total energy = -4.419314680035797

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: -4.419315
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.4234412647783694, total energy = -4.419314680035793

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: -4.419315
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.4234412986901566, total energy = -4.419314680035794

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: -4.419315
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.423441294580698, total energy = -4.419314680035789

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: -4.419315
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.42344131185673, total energy = -4.419314680035786

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: -4.419315
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.423441284964788, total energy = -4.419314680035801

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: -4.419315
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.4234412837933563, total energy = -4.419314680035781

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: -4.419315
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.423441268131133, total energy = -4.419314680035786

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: -4.419315
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.4234413013327867, total energy = -4.419314680035795

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: -4.419315
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.423441290296613, total energy = -4.419314680035779

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: -4.419315
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.4234413217753117, total energy = -4.41931468003578

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: -4.419315
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.4234412885038106, total energy = -4.419314680035797

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: -4.419315
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.4234412789024598, total energy = -4.419314680035779

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: -4.419315
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.4234412647783756, total energy = -4.419314680035784

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: -4.419315
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.4234413098587573, total energy = -4.4193146800357965

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: -4.419315
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.423441267950681, total energy = -4.419314680035789

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: -4.419315
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.4234412681311293, total energy = -4.419314680035787

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: -4.419315
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.423441267013546, total energy = -4.419314680035785

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: -4.419315
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.4234412792138755, total energy = -4.4193146800358

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: -4.419315
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.423441267013555, total energy = -4.419314680035789

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: -4.419315
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.42344126687384, total energy = -4.419314680035773

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: -4.419315
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.423441307898603, total energy = -4.419314680035803

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: -4.419315
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.4234412622026826, total energy = -4.419314680035787

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: -4.419315
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.4234413086014683, total energy = -4.41931468003578

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: -4.419315
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.4234412948731956, total energy = -4.419314680035795

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: -4.419315
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.423441268131124, total energy = -4.4193146800357885

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: -4.419315
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.423441299586548, total energy = -4.419314680035796

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: -4.419315
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.4234412795325575, total energy = -4.419314680035782

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: -4.419315
         Iterations: 43
         Function evaluations: 94
Results for this minimization:
  a = 3.4234413248486817, total energy = -4.419314680035787

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: -4.419315
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.423441293684305, total energy = -4.419314680035785

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: -4.419315
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.4234412808436767, total energy = -4.419314680035791

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: -4.419315
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.423441309708859, total energy = -4.419314680035785

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: -4.419315
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.423441287456076, total energy = -4.419314680035795

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: -4.419315
         Iterations: 42
         Function evaluations: 88
Results for this minimization:
  a = 3.423441310413182, total energy = -4.41931468003579

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: -4.419315
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.4234412681311412, total energy = -4.419314680035783

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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 12.54389999523762 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 = [3.42344131] Angstroms and c = 4.472364995638172 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.419315
         Iterations: 69
         Function evaluations: 152
Results for this minimization:
  a = 3.423418489143132, c = 5.590530656969785, total energy = -4.419314687648782

Attempting to perform relaxation using initial lattice constant guess of a = [3.42344131] Angstroms and c = 4.7518878078655575 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.419315
         Iterations: 69
         Function evaluations: 152
Results for this minimization:
  a = 3.4234185270318616, c = 5.590530606068171, total energy = -4.419314687648787

Attempting to perform relaxation using initial lattice constant guess of a = [3.42344131] Angstroms and c = 5.031410620092943 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.419315
         Iterations: 79
         Function evaluations: 162
Results for this minimization:
  a = 3.423418528953648, c = 5.590530587607575, total energy = -4.419314687648788

Attempting to perform relaxation using initial lattice constant guess of a = [3.42344131] Angstroms and c = 5.310933432320329 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.419315
         Iterations: 73
         Function evaluations: 159
Results for this minimization:
  a = 3.423418532807232, c = 5.5905306263684125, total energy = -4.4193146876487885

Attempting to perform relaxation using initial lattice constant guess of a = [3.42344131] Angstroms and c = 5.590456244547715 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.419315
         Iterations: 69
         Function evaluations: 145
Results for this minimization:
  a = 3.4234185353825355, c = 5.590530545550643, total energy = -4.419314687648789

Attempting to perform relaxation using initial lattice constant guess of a = [3.42344131] Angstroms and c = 5.869979056775101 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.419315
         Iterations: 80
         Function evaluations: 164
Results for this minimization:
  a = 3.423418546382153, c = 5.5905305910779965, total energy = -4.419314687648785

Attempting to perform relaxation using initial lattice constant guess of a = [3.42344131] Angstroms and c = 6.149501869002487 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.419315
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 3.423418549370317, c = 5.590530644795657, total energy = -4.419314687648775

Attempting to perform relaxation using initial lattice constant guess of a = [3.42344131] Angstroms and c = 6.429024681229873 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.419315
         Iterations: 71
         Function evaluations: 157
Results for this minimization:
  a = 3.4234185299723876, c = 5.590530659497892, total energy = -4.4193146876487805

Attempting to perform relaxation using initial lattice constant guess of a = [3.42344131] Angstroms and c = 6.708547493457258 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -4.419315
         Iterations: 76
         Function evaluations: 155
Results for this minimization:
  a = 3.423418502280842, c = 5.590530584908663, total energy = -4.419314687648779

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

 Final lattice Constants:
   a = 3.4234185353825355 Angstroms, c = 5.590530545550643 Angstroms, c/a = 1.633026

 Total energy: -4.419314687648789 eV

 Cohesive energy: -1.1048286719121974 eV/atom

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