Element = Lattice = Model = Element: S
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 7.4835499995946995 Angstroms
Computed isolated atomic energy of 0.0 eV for species S

==============================================================================
==============================================================================
 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))

Optimization terminated successfully.
         Current function value: -145.532955
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.042399179935458, total energy = -145.5329548678361

Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -145.532955
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.042399156489409, total energy = -145.53295486783645

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: -145.532955
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.042399181984365, total energy = -145.53295486783628

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: -145.532955
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.0423991758376387, total energy = -145.5329548678362

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: -145.532955
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.042399150133134, total energy = -145.5329548678361

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: -145.532955
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.042399174632738, total energy = -145.53295486783645

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: -145.532955
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.042399163136724, total energy = -145.5329548678366

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: -145.532955
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.0423991454881616, total energy = -145.53295486783603

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: -145.532955
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.0423991829156876, total energy = -145.53295486783605

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: -145.532955
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.042399158526677, total energy = -145.5329548678366

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: -145.532955
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.042399156489409, total energy = -145.53295486783648

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: -145.532955
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.0423991575837137, total energy = -145.53295486783657

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: -145.532955
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.042399181984365, total energy = -145.53295486783622

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: -145.532955
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.0423991677002045, total energy = -145.53295486783696

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: -145.532955
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.0423991656571157, total energy = -145.5329548678374

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: -145.532955
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.042399161338107, total energy = -145.53295486783628

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: -145.532955
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.0423991501331304, total energy = -145.53295486783614

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: -145.532955
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 2.042399164638482, total energy = -145.5329548678367

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: -145.532955
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.042399170470888, total energy = -145.53295486783605

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: -145.532955
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.04239916759543, total energy = -145.532954867837

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: -145.532955
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.042399158817714, total energy = -145.5329548678364

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: -145.532955
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.0423991578805696, total energy = -145.53295486783637

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: -145.532955
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.0423991454881616, total energy = -145.53295486783608

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: -145.532955
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.0423991518036884, total energy = -145.53295486783597

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: -145.532955
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.042399182915686, total energy = -145.53295486783608

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: -145.532955
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.042399170075079, total energy = -145.5329548678371

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: -145.532955
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.0423991581308614, total energy = -145.53295486783634

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: -145.532955
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.042399158817716, total energy = -145.53295486783645

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: -145.532955
         Iterations: 39
         Function evaluations: 80
Results for this minimization:
  a = 2.042399159632618, total energy = -145.53295486783662

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: -145.532955
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.0423991562798602, total energy = -145.53295486783628

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: -145.532955
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.042399159463823, total energy = -145.53295486783668

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: -145.532955
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.042399167595427, total energy = -145.53295486783682

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: -145.532955
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 2.0423991839634255, total energy = -145.53295486783625

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: -145.532955
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.0423991740681164, total energy = -145.53295486783617

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: -145.532955
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.0423991677002027, total energy = -145.53295486783693

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: -145.532955
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.0423991658841287, total energy = -145.5329548678363

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: -145.532955
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.04239917385275, total energy = -145.53295486783682

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: -145.532955
         Iterations: 41
         Function evaluations: 85
Results for this minimization:
  a = 2.042399158650369, total energy = -145.53295486783674

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: -145.532955
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.0423991614719794, total energy = -145.5329548678364

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: -145.532955
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.042399158130863, total energy = -145.53295486783648

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: -145.532955
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 2.0423991573974396, total energy = -145.5329548678362

Attempting to perform relaxation using initial lattice constant guess of a = 6.125 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 = 6.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.6125000000000078 Angstroms and c = -1.000208311636477 Angstroms; the model cutoff was estimated to be 7.4835499995946995 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 = 6.25 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 = 6.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.625 Angstroms and c = -1.0206207261596576 Angstroms; the model cutoff was estimated to be 7.4835499995946995 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 = 6.375 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 = 6.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.6375000000000028 Angstroms and c = -1.0410331406828552 Angstroms; the model cutoff was estimated to be 7.4835499995946995 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 = 6.5 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 = 6.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.6500000000000128 Angstroms and c = -1.0614455552060647 Angstroms; the model cutoff was estimated to be 7.4835499995946995 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 = 6.625 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 = 6.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.6625000000000156 Angstroms and c = -1.0818579697292625 Angstroms; the model cutoff was estimated to be 7.4835499995946995 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 = 6.75 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 = 6.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.6750000000000078 Angstroms and c = -1.1022703842524428 Angstroms; the model cutoff was estimated to be 7.4835499995946995 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 = 6.875 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 = 6.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.6875 Angstroms and c = -1.1226827987756234 Angstroms; the model cutoff was estimated to be 7.4835499995946995 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 = 7.0 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 = 7.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.7000000000000028 Angstroms and c = -1.143095213298821 Angstroms; the model cutoff was estimated to be 7.4835499995946995 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 = 7.125 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 = 7.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.7125000000000128 Angstroms and c = -1.1635076278220304 Angstroms; the model cutoff was estimated to be 7.4835499995946995 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 = 7.25 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 = 7.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.7250000000000156 Angstroms and c = -1.1839200423452283 Angstroms; the model cutoff was estimated to be 7.4835499995946995 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 = 7.375 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 = 7.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.7375000000000078 Angstroms and c = -1.2043324568684086 Angstroms; the model cutoff was estimated to be 7.4835499995946995 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 = 7.5 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 = 7.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.75 Angstroms and c = -1.224744871391589 Angstroms; the model cutoff was estimated to be 7.4835499995946995 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 = [2.04239917] Angstroms and c = 2.6681790970378807 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -145.532955
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 2.042385583734804, c = 3.3352682271003724, total energy = -145.5329551185413

Attempting to perform relaxation using initial lattice constant guess of a = [2.04239917] Angstroms and c = 2.834940290602748 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -145.532955
         Iterations: 69
         Function evaluations: 154
Results for this minimization:
  a = 2.042385597964666, c = 3.3352682243080443, total energy = -145.53295511854122

Attempting to perform relaxation using initial lattice constant guess of a = [2.04239917] Angstroms and c = 3.0017014841676155 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -145.532955
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 2.0423855922345364, c = 3.335268219744713, total energy = -145.53295511854125

Attempting to perform relaxation using initial lattice constant guess of a = [2.04239917] Angstroms and c = 3.168462677732483 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -145.532955
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 2.042385590980478, c = 3.33526818871995, total energy = -145.53295511854117

Attempting to perform relaxation using initial lattice constant guess of a = [2.04239917] Angstroms and c = 3.3352238712973503 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -145.532955
         Iterations: 67
         Function evaluations: 140
Results for this minimization:
  a = 2.0423855637574526, c = 3.335268214550293, total energy = -145.53295511854105

Attempting to perform relaxation using initial lattice constant guess of a = [2.04239917] Angstroms and c = 3.5019850648622177 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -145.532955
         Iterations: 75
         Function evaluations: 156
Results for this minimization:
  a = 2.0423855770066486, c = 3.3352682132350324, total energy = -145.53295511854122

Attempting to perform relaxation using initial lattice constant guess of a = [2.04239917] Angstroms and c = 3.668746258427085 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -145.532955
         Iterations: 74
         Function evaluations: 158
Results for this minimization:
  a = 2.042385572143802, c = 3.3352682222268806, total energy = -145.53295511854122

Attempting to perform relaxation using initial lattice constant guess of a = [2.04239917] Angstroms and c = 3.8355074519919525 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -145.532955
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 2.0423855959463078, c = 3.335268193559099, total energy = -145.53295511854148

Attempting to perform relaxation using initial lattice constant guess of a = [2.04239917] Angstroms and c = 4.0022686455568195 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -145.532955
         Iterations: 68
         Function evaluations: 145
Results for this minimization:
  a = 2.042385606581637, c = 3.3352681777243776, total energy = -145.532955118541

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

 Final lattice Constants:
   a = 2.0423855959463078 Angstroms, c = 3.335268193559099 Angstroms, c/a = 1.633026

 Total energy: -145.53295511854148 eV

 Cohesive energy: -36.38323877963537 eV/atom

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