Element = Lattice = Model = Element: Bk
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 11.973699996471405 Angstroms
Computed isolated atomic energy of 0.0 eV for species Bk

==============================================================================
==============================================================================
 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 11.973699996471405 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 11.973699996471405 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: -41.968171
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.2678342922590673, total energy = -41.96817087250063

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: -41.968171
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.267834293126369, total energy = -41.9681708725008

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: -41.968171
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.2678342801984437, total energy = -41.96817087250059

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: -41.968171
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.2678342882543814, total energy = -41.968170872500735

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: -41.968171
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.2678342764265835, total energy = -41.96817087250081

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: -41.968171
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.2678342848084867, total energy = -41.968170872500735

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: -41.968171
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.267834325134757, total energy = -41.96817087250057

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: -41.968171
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.2678342949599033, total energy = -41.968170872500686

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: -41.968171
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.2678343152627365, total energy = -41.968170872500636

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: -41.968171
         Iterations: 36
         Function evaluations: 81
Results for this minimization:
  a = 3.2678343014325932, total energy = -41.968170872500764

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: -41.968171
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.2678342901635915, total energy = -41.9681708725006

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: -41.968171
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.2678342920728047, total energy = -41.96817087250065

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: -41.968171
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.26783433109522, total energy = -41.9681708725007

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: -41.968171
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.2678342699538923, total energy = -41.96817087250067

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: -41.968171
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.267834323644638, total energy = -41.96817087250052

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: -41.968171
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.2678343215957284, total energy = -41.968170872500615

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: -41.968171
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.267834288254381, total energy = -41.96817087250075

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: -41.968171
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.2678342836210508, total energy = -41.96817087250077

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: -41.968171
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.2678342614322897, total energy = -41.96817087250045

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: -41.968171
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.267834325600415, total energy = -41.96817087250063

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: -41.968171
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.2678342848084867, total energy = -41.96817087250072

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: -41.968171
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.2678343050181846, total energy = -41.96817087250071

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: -41.968171
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.2678343251347535, total energy = -41.96817087250057

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: -41.968171
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.267834293382476, total energy = -41.96817087250057

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: -41.968171
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.267834294761995, total energy = -41.968170872500636

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: -41.968171
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.267834290229075, total energy = -41.968170872500664

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: -41.968171
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.267834315262733, total energy = -41.968170872500636

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: -41.968171
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.2678343040868625, total energy = -41.9681708725007

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: -41.968171
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.2678343040868656, total energy = -41.96817087250072

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: -41.968171
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.267834311560726, total energy = -41.96817087250093

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: -41.968171
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.2678342901635915, total energy = -41.96817087250061

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: -41.968171
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.2678342978237156, total energy = -41.96817087250085

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: -41.968171
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.2678342920728016, total energy = -41.96817087250076

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: -41.968171
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.2678342930972586, total energy = -41.968170872500686

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: -41.968171
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.2678343024104803, total energy = -41.968170872500565

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: -41.968171
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.2678343190345913, total energy = -41.96817087250063

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: -41.968171
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.2678342816012407, total energy = -41.96817087250083

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: -41.968171
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.267834318033418, total energy = -41.968170872500664

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: -41.968171
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.2678342774044653, total energy = -41.96817087250075

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: -41.968171
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.2678343028703205, total energy = -41.96817087250071

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: -41.968171
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.2678343215957284, total energy = -41.96817087250061

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: -41.968171
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.26783429468778, total energy = -41.96817087250082

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: -41.968171
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.2678342882543743, total energy = -41.9681708725007

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: -41.968171
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.2678342856466704, total energy = -41.96817087250067

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: -41.968171
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.267834283621047, total energy = -41.968170872500735

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: -41.968171
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.2678343162406236, total energy = -41.968170872500686

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: -41.968171
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.267834261432288, total energy = -41.96817087250044

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: -41.968171
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.2678343007690214, total energy = -41.968170872500785

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: -41.968171
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.267834325600408, total energy = -41.96817087250062

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: -41.968171
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.2678342909552116, total energy = -41.968170872500785

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: -41.968171
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.2678342848084867, total energy = -41.968170872500686

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: -41.968171
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.2678342919796743, total energy = -41.96817087250063

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: -41.968171
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.267834305018174, total energy = -41.96817087250068

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: -41.968171
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.2678342936007447, total energy = -41.96817087250081

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: -41.968171
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.267834322899576, total energy = -41.9681708725006

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: -41.968171
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.267834290789324, total energy = -41.968170872500664

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: -41.968171
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.2678342931903943, total energy = -41.96817087250059

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: -41.968171
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.2678342839237167, total energy = -41.968170872500764

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: -41.968171
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.2678342947619883, total energy = -41.96817087250067

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: -41.968171
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.267834331738409, total energy = -41.96817087250053

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: -41.968171
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.267834296086221, total energy = -41.968170872500586

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: -41.968171
         Iterations: 43
         Function evaluations: 92
Results for this minimization:
  a = 3.267834288784074, total energy = -41.96817087250066

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: -41.968171
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.267834313586341, total energy = -41.96817087250059

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: -41.968171
         Iterations: 42
         Function evaluations: 92
Results for this minimization:
  a = 3.267834331118493, total energy = -41.96817087250064

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: -41.968171
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.2678342691971864, total energy = -41.968170872500636

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: -41.968171
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.267834316502558, total energy = -41.968170872500664

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: -41.968171
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.267834304086869, total energy = -41.96817087250076

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: -41.968171
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.267834290229061, total energy = -41.968170872500735

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: -41.968171
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.267834305431452, total energy = -41.968170872500664

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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 11.973699996471405 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 = [3.26783431] Angstroms and c = 4.269080867884227 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -41.968171
         Iterations: 70
         Function evaluations: 153
Results for this minimization:
  a = 3.2678125782249685, c = 5.33642203183801, total energy = -41.9681709447979

Attempting to perform relaxation using initial lattice constant guess of a = [3.26783431] Angstroms and c = 4.535898422126992 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -41.968171
         Iterations: 69
         Function evaluations: 151
Results for this minimization:
  a = 3.267812562531099, c = 5.336422051311967, total energy = -41.96817094479784

Attempting to perform relaxation using initial lattice constant guess of a = [3.26783431] Angstroms and c = 4.802715976369756 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -41.968171
         Iterations: 72
         Function evaluations: 151
Results for this minimization:
  a = 3.2678125697356393, c = 5.336421973123343, total energy = -41.968170944797826

Attempting to perform relaxation using initial lattice constant guess of a = [3.26783431] Angstroms and c = 5.06953353061252 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -41.968171
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 3.2678125683844916, c = 5.336422017963064, total energy = -41.96817094479788

Attempting to perform relaxation using initial lattice constant guess of a = [3.26783431] Angstroms and c = 5.336351084855284 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -41.968171
         Iterations: 64
         Function evaluations: 141
Results for this minimization:
  a = 3.2678125541143275, c = 5.336422009884773, total energy = -41.96817094479781

Attempting to perform relaxation using initial lattice constant guess of a = [3.26783431] Angstroms and c = 5.603168639098048 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -41.968171
         Iterations: 74
         Function evaluations: 158
Results for this minimization:
  a = 3.2678125961220115, c = 5.33642194074943, total energy = -41.96817094479771

Attempting to perform relaxation using initial lattice constant guess of a = [3.26783431] Angstroms and c = 5.869986193340813 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -41.968171
         Iterations: 73
         Function evaluations: 154
Results for this minimization:
  a = 3.2678125797661504, c = 5.336422051261293, total energy = -41.96817094479801

Attempting to perform relaxation using initial lattice constant guess of a = [3.26783431] Angstroms and c = 6.136803747583577 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -41.968171
         Iterations: 71
         Function evaluations: 148
Results for this minimization:
  a = 3.267812551013142, c = 5.336422045861578, total energy = -41.968170944797905

Attempting to perform relaxation using initial lattice constant guess of a = [3.26783431] Angstroms and c = 6.403621301826341 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -41.968171
         Iterations: 71
         Function evaluations: 151
Results for this minimization:
  a = 3.2678125647602405, c = 5.336422048442159, total energy = -41.96817094479787

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

 Final lattice Constants:
   a = 3.2678125797661504 Angstroms, c = 5.336422051261293 Angstroms, c/a = 1.633026

 Total energy: -41.96817094479801 eV

 Cohesive energy: -10.492042736199503 eV/atom

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