Element = Lattice = Model = Element: Th
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 14.682000007927444 Angstroms
Computed isolated atomic energy of 0.0 eV for species Th

==============================================================================
==============================================================================
 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 14.682000007927444 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 14.682000007927444 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 14.682000007927444 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))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms
Exception message:
Attempted to evaluate energy at a = 1.375 Angstroms and c = 2.2453655975512468 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 1.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 4.0069839298725185, total energy = -77.044506100932

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: -77.044506
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 4.006983897229659, total energy = -77.0445061009319

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: -77.044506
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 4.006983931362629, total energy = -77.04450610093183

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: -77.044506
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 4.0069838868803345, total energy = -77.04450610093203

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: -77.044506
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 4.006983923912053, total energy = -77.04450610093231

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: -77.044506
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 4.0069838857743925, total energy = -77.04450610093194

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: -77.044506
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 4.006983901932836, total energy = -77.04450610093211

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: -77.044506
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.006983929127453, total energy = -77.04450610093195

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: -77.044506
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.006983917672187, total energy = -77.04450610093201

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: -77.044506
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 4.006983943484377, total energy = -77.04450610093183

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: -77.044506
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.006983915902677, total energy = -77.04450610093191

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: -77.044506
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.006983901769856, total energy = -77.04450610093207

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: -77.044506
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 4.006983929872516, total energy = -77.04450610093193

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: -77.044506
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 4.006983926446992, total energy = -77.04450610093193

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: -77.044506
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 4.006983897229658, total energy = -77.04450610093193

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: -77.044506
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 4.0069839281262825, total energy = -77.04450610093198

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: -77.044506
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 4.006983931362629, total energy = -77.04450610093184

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: -77.044506
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 4.006983929855051, total energy = -77.04450610093168

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: -77.044506
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 4.0069838868803345, total energy = -77.04450610093193

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: -77.044506
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 4.006983950315042, total energy = -77.04450610093176

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: -77.044506
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 4.006983923912047, total energy = -77.04450610093228

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: -77.044506
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 4.006983932806177, total energy = -77.04450610093183

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: -77.044506
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 4.006983886566013, total energy = -77.04450610093194

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: -77.044506
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.006983926024986, total energy = -77.04450610093191

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: -77.044506
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 4.006983918487092, total energy = -77.04450610093201

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: -77.044506
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 4.006983917372418, total energy = -77.04450610093204

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: -77.044506
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 4.006983897055034, total energy = -77.04450610093177

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: -77.044506
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 4.00698392795166, total energy = -77.04450610093203

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: -77.044506
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 4.006983917672187, total energy = -77.044506100932

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: -77.044506
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 4.006983921490607, total energy = -77.04450610093205

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: -77.044506
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 4.006983927777035, total energy = -77.04450610093195

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: -77.044506
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.006983910809503, total energy = -77.04450610093197

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: -77.044506
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 4.006983934150773, total energy = -77.0445061009321

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: -77.044506
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 4.0069838992349105, total energy = -77.04450610093178

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: -77.044506
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 4.0069839017698525, total energy = -77.04450610093211

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: -77.044506
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.006983949791174, total energy = -77.04450610093163

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: -77.044506
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.006983929872509, total energy = -77.04450610093187

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: -77.044506
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 4.006983889313411, total energy = -77.0445061009318

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: -77.044506
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 4.006983926446992, total energy = -77.04450610093194

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: -77.044506
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 4.0069839202595166, total energy = -77.04450610093184

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: -77.044506
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 4.006983897229652, total energy = -77.04450610093203

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: -77.044506
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 4.006983911059789, total energy = -77.04450610093191

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: -77.044506
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.006983918696639, total energy = -77.04450610093181

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: -77.044506
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 4.006983945531829, total energy = -77.04450610093197

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: -77.044506
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 4.006983931362625, total energy = -77.04450610093183

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: -77.044506
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 4.006983879581088, total energy = -77.04450610093191

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: -77.044506
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 4.006983917532482, total energy = -77.04450610093222

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: -77.044506
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 4.0069839047093385, total energy = -77.04450610093231

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: -77.044506
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.006983887404203, total energy = -77.04450610093186

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: -77.044506
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 4.006983905006205, total energy = -77.04450610093201

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: -77.044506
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 4.006983900512557, total energy = -77.04450610093188

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: -77.044506
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 4.0069839346222516, total energy = -77.04450610093187

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: -77.044506
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 4.006983923912044, total energy = -77.04450610093222

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: -77.044506
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 4.006983917017351, total energy = -77.04450610093201

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: -77.044506
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.006983932806181, total energy = -77.04450610093191

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: -77.044506
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 4.006983923050565, total energy = -77.04450610093201

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: -77.044506
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.0069838865660055, total energy = -77.04450610093193

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: -77.044506
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 4.00698388843229, total energy = -77.04450610093176

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: -77.044506
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.00698392582126, total energy = -77.04450610093191

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: -77.044506
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.006983918779593, total energy = -77.04450610093184

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: -77.044506
         Iterations: 41
         Function evaluations: 90
Results for this minimization:
  a = 4.006983912410202, total energy = -77.04450610093208

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: -77.044506
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 4.006983901932827, total energy = -77.0445061009321

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: -77.044506
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 4.006983917372414, total energy = -77.04450610093203

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: -77.044506
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 4.006983925646637, total energy = -77.04450610093191

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: -77.044506
         Iterations: 42
         Function evaluations: 91
Results for this minimization:
  a = 4.006983930896974, total energy = -77.04450610093198

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: -77.044506
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 4.006983910068071, total energy = -77.04450610093191

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: -77.044506
         Iterations: 41
         Function evaluations: 85
Results for this minimization:
  a = 4.006983914785081, total energy = -77.04450610093205

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: -77.044506
         Iterations: 40
         Function evaluations: 88
Results for this minimization:
  a = 4.006983938155457, total energy = -77.04450610093183

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: -77.044506
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 4.006983917672187, total energy = -77.044506100932

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: -77.044506
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 4.006983935041356, total energy = -77.04450610093186

Attempting to perform relaxation using initial lattice constant guess of a = 10.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.006983921490597, total energy = -77.044506100932

Attempting to perform relaxation using initial lattice constant guess of a = 10.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 4.006983901907359, total energy = -77.04450610093194

Attempting to perform relaxation using initial lattice constant guess of a = 10.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 42
         Function evaluations: 91
Results for this minimization:
  a = 4.006983951735306, total energy = -77.04450610093173

Attempting to perform relaxation using initial lattice constant guess of a = 10.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 4.006983913976001, total energy = -77.04450610093197

Attempting to perform relaxation using initial lattice constant guess of a = 10.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.006983910809507, total energy = -77.04450610093198

Attempting to perform relaxation using initial lattice constant guess of a = 10.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 4.006983920486514, total energy = -77.04450610093178

Attempting to perform relaxation using initial lattice constant guess of a = 11.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 4.006983934086737, total energy = -77.04450610093217

Attempting to perform relaxation using initial lattice constant guess of a = 11.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 4.006983901362395, total energy = -77.04450610093184

Attempting to perform relaxation using initial lattice constant guess of a = 11.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 4.006983898580074, total energy = -77.04450610093176

Attempting to perform relaxation using initial lattice constant guess of a = 11.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 41
         Function evaluations: 85
Results for this minimization:
  a = 4.006983896321621, total energy = -77.04450610093186

Attempting to perform relaxation using initial lattice constant guess of a = 11.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 4.006983919441687, total energy = -77.04450610093188

Attempting to perform relaxation using initial lattice constant guess of a = 11.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 4.006983948330152, total energy = -77.04450610093187

Attempting to perform relaxation using initial lattice constant guess of a = 11.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 4.006983936112369, total energy = -77.04450610093198

Attempting to perform relaxation using initial lattice constant guess of a = 11.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 4.0069838868803345, total energy = -77.04450610093195

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 14.682000007927444 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 14.682000007927444 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 14.682000007927444 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 14.682000007927444 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 14.682000007927444 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 14.682000007927444 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 = 12.75 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 = 12.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2750000000000057 Angstroms and c = -2.0820662813657105 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 12.875 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 = 12.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2875000000000156 Angstroms and c = -2.10247869588892 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 13.0 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 = 13.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3000000000000256 Angstroms and c = -2.1228911104121293 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 13.125 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 = 13.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3125 Angstroms and c = -2.143303524935281 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 13.25 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 = 13.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3250000000000313 Angstroms and c = -2.163715939458525 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 13.375 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 = 13.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3375000000000057 Angstroms and c = -2.1841283539816763 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 13.5 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 = 13.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3500000000000156 Angstroms and c = -2.2045407685048857 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 13.625 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 = 13.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3625000000000256 Angstroms and c = -2.224953183028095 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 13.75 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 = 13.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.375 Angstroms and c = -2.2453655975512468 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 13.875 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 = 13.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3875000000000313 Angstroms and c = -2.265778012074491 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 14.0 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 = 14.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4000000000000057 Angstroms and c = -2.286190426597642 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 14.125 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 = 14.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4125000000000156 Angstroms and c = -2.3066028411208515 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 14.25 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 = 14.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4250000000000256 Angstroms and c = -2.327015255644061 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 14.375 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 = 14.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4375 Angstroms and c = -2.3474276701672125 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 14.5 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 = 14.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4500000000000313 Angstroms and c = -2.3678400846904566 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 14.625 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 = 14.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4625000000000057 Angstroms and c = -2.388252499213608 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = 14.75 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 = 14.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4750000000000156 Angstroms and c = -2.4086649137368172 Angstroms; the model cutoff was estimated to be 14.682000007927444 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 = [4.00698392] Angstroms and c = 5.234701877930488 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 76
         Function evaluations: 163
Results for this minimization:
  a = 4.006957243787956, c = 6.543464433899009, total energy = -77.04450623365379

Attempting to perform relaxation using initial lattice constant guess of a = [4.00698392] Angstroms and c = 5.561870745301143 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 73
         Function evaluations: 159
Results for this minimization:
  a = 4.006957267070564, c = 6.543464356886126, total energy = -77.04450623365388

Attempting to perform relaxation using initial lattice constant guess of a = [4.00698392] Angstroms and c = 5.889039612671799 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 79
         Function evaluations: 159
Results for this minimization:
  a = 4.006957279600211, c = 6.543464320875076, total energy = -77.04450623365409

Attempting to perform relaxation using initial lattice constant guess of a = [4.00698392] Angstroms and c = 6.216208480042455 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 66
         Function evaluations: 143
Results for this minimization:
  a = 4.006957254465415, c = 6.5434643240580845, total energy = -77.04450623365402

Attempting to perform relaxation using initial lattice constant guess of a = [4.00698392] Angstroms and c = 6.54337734741311 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 4.00695730608409, c = 6.543464300713705, total energy = -77.04450623365385

Attempting to perform relaxation using initial lattice constant guess of a = [4.00698392] Angstroms and c = 6.870546214783766 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 70
         Function evaluations: 148
Results for this minimization:
  a = 4.00695724223257, c = 6.543464355935384, total energy = -77.04450623365406

Attempting to perform relaxation using initial lattice constant guess of a = [4.00698392] Angstroms and c = 7.197715082154422 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 73
         Function evaluations: 158
Results for this minimization:
  a = 4.006957283295131, c = 6.54346430283458, total energy = -77.04450623365399

Attempting to perform relaxation using initial lattice constant guess of a = [4.00698392] Angstroms and c = 7.524883949525077 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 4.006957290974947, c = 6.543464304483798, total energy = -77.04450623365379

Attempting to perform relaxation using initial lattice constant guess of a = [4.00698392] Angstroms and c = 7.852052816895733 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -77.044506
         Iterations: 73
         Function evaluations: 149
Results for this minimization:
  a = 4.006957283844421, c = 6.543464395617963, total energy = -77.04450623365379

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

 Final lattice Constants:
   a = 4.006957279600211 Angstroms, c = 6.543464320875076 Angstroms, c/a = 1.633026

 Total energy: -77.04450623365409 eV

 Cohesive energy: -19.261126558413523 eV/atom

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