Element = Lattice = Model = Element: Ca
Lattice: hcp
Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_003
Computed model cutoff of 14.006700002737386 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ca

==============================================================================
==============================================================================
 Starting optimization to find optimum lattice constant 'a' with c/a fixed to
 sqrt(8/3)
==============================================================================
==============================================================================


Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms
Exception message:
Attempted to evaluate energy at a = 1.0 Angstroms and c = 1.632993161855452 Angstroms; the model cutoff was estimated to be 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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: -7.330035
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.9381069928407726, total energy = -7.330035371246151

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: -7.330035
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9381070185452733, total energy = -7.3300353712461686

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: -7.330035
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.938106948137283, total energy = -7.330035371246147

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: -7.330035
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9381070327945054, total energy = -7.33003537124617

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: -7.330035
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9381069896742753, total energy = -7.330035371246147

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: -7.330035
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.9381070123054114, total energy = -7.330035371246182

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: -7.330035
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.9381070082075893, total energy = -7.330035371246158

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: -7.330035
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.9381069979164716, total energy = -7.330035371246164

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: -7.330035
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.938106946647167, total energy = -7.330035371246133

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: -7.330035
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.938106948137286, total energy = -7.330035371246152

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: -7.330035
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.9381070494651844, total energy = -7.330035371246152

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: -7.330035
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.93810698959278, total energy = -7.330035371246174

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: -7.330035
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 3.9381069481372855, total energy = -7.330035371246152

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: -7.330035
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.938106987916399, total energy = -7.330035371246166

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: -7.330035
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 3.9381070185452716, total energy = -7.330035371246159

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: -7.330035
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.938107034191491, total energy = -7.3300353712461614

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: -7.330035
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.9381069481372837, total energy = -7.330035371246149

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: -7.330035
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.938106948137284, total energy = -7.330035371246149

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: -7.330035
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 3.9381070327945054, total energy = -7.330035371246171

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: -7.330035
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.9381070155999627, total energy = -7.330035371246161

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: -7.330035
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.938106992840768, total energy = -7.330035371246151

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: -7.330035
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.9381069962895703, total energy = -7.330035371246162

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: -7.330035
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 3.9381070324918253, total energy = -7.330035371246163

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: -7.330035
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.9381070733070374, total energy = -7.33003537124613

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: -7.330035
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.9381070123985404, total energy = -7.330035371246168

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: -7.330035
         Iterations: 35
         Function evaluations: 79
Results for this minimization:
  a = 3.9381070800125593, total energy = -7.330035371246142

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: -7.330035
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.9381069669500004, total energy = -7.330035371246153

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: -7.330035
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 3.9381070657633237, total energy = -7.33003537124617

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: -7.330035
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.9381069879746065, total energy = -7.330035371246152

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: -7.330035
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.938106948137281, total energy = -7.330035371246151

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: -7.330035
         Iterations: 37
         Function evaluations: 83
Results for this minimization:
  a = 3.93810694789281, total energy = -7.3300353712461455

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: -7.330035
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.9381070097908384, total energy = -7.330035371246153

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: -7.330035
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.938107018731533, total energy = -7.33003537124616

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: -7.330035
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.938107006950304, total energy = -7.330035371246166

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: -7.330035
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.938106964289905, total energy = -7.330035371246158

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: -7.330035
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.938106948137283, total energy = -7.3300353712461455

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: -7.330035
         Iterations: 39
         Function evaluations: 87
Results for this minimization:
  a = 3.93810694799758, total energy = -7.3300353712461455

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: -7.330035
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9381070687435544, total energy = -7.330035371246134

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: -7.330035
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.938106987916399, total energy = -7.330035371246165

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: -7.330035
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 3.9381070101284408, total energy = -7.330035371246174

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: -7.330035
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.938107091188427, total energy = -7.330035371246122

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: -7.330035
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 3.938107079267496, total energy = -7.330035371246158

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: -7.330035
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 3.9381069776136406, total energy = -7.330035371246171

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: -7.330035
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.938106962290476, total energy = -7.330035371246145

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: -7.330035
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.938106948137281, total energy = -7.3300353712461455

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: -7.330035
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.9381069701572367, total energy = -7.330035371246152

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: -7.330035
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.938106948137277, total energy = -7.330035371246137

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: -7.330035
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.9381070292321936, total energy = -7.330035371246212

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: -7.330035
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9381070287781768, total energy = -7.3300353712461614

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: -7.330035
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9381070186500473, total energy = -7.330035371246161

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: -7.330035
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.9381069704890153, total energy = -7.330035371246153

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: -7.330035
         Iterations: 40
         Function evaluations: 88
Results for this minimization:
  a = 3.9381070429924807, total energy = -7.330035371246164

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: -7.330035
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.9381070790812345, total energy = -7.3300353712461614

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: -7.330035
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9381070379167795, total energy = -7.330035371246159

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: -7.330035
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.938106977657302, total energy = -7.330035371246158

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: -7.330035
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.9381070724644704, total energy = -7.330035371246152

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: -7.330035
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.93810702338814, total energy = -7.330035371246143

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: -7.330035
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.938106974330726, total energy = -7.330035371246175

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: -7.330035
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.9381069726659916, total energy = -7.33003537124618

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: -7.330035
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.9381070533971103, total energy = -7.33003537124614

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: -7.330035
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.938107006950293, total energy = -7.330035371246168

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: -7.330035
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.9381070242496126, total energy = -7.330035371246155

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: -7.330035
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.9381070800125557, total energy = -7.330035371246139

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: -7.330035
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.938107035937719, total energy = -7.330035371246171

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: -7.330035
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.938106986414646, total energy = -7.330035371246157

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: -7.330035
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.938106939336273, total energy = -7.330035371246121

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: -7.330035
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.9381070203613406, total energy = -7.330035371246158

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: -7.330035
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.938107037916775, total energy = -7.33003537124616

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: -7.330035
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.938107062014751, total energy = -7.330035371246172

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: -7.330035
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.938107034191494, total energy = -7.3300353712461535

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: -7.330035
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.9381069481372704, total energy = -7.330035371246143

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: -7.330035
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.938107003906034, total energy = -7.330035371246147

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: -7.330035
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.938107010477684, total energy = -7.330035371246172

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: -7.330035
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.9381069727241993, total energy = -7.330035371246144

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: -7.330035
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.9381070117931856, total energy = -7.330035371246146

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: -7.330035
         Iterations: 40
         Function evaluations: 88
Results for this minimization:
  a = 3.9381069481372695, total energy = -7.330035371246139

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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 14.006700002737386 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 = [3.93810703] Angstroms and c = 5.1447214795128495 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.330036
         Iterations: 78
         Function evaluations: 164
Results for this minimization:
  a = 3.9384925474997425, c = 6.429641825263335, total energy = -7.330036308925654

Attempting to perform relaxation using initial lattice constant guess of a = [3.93810703] Angstroms and c = 5.466266571982403 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.330036
         Iterations: 74
         Function evaluations: 156
Results for this minimization:
  a = 3.938492516063839, c = 6.429641817617258, total energy = -7.330036308925677

Attempting to perform relaxation using initial lattice constant guess of a = [3.93810703] Angstroms and c = 5.787811664451956 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.330036
         Iterations: 76
         Function evaluations: 163
Results for this minimization:
  a = 3.938492469172834, c = 6.429642012872065, total energy = -7.330036308925673

Attempting to perform relaxation using initial lattice constant guess of a = [3.93810703] Angstroms and c = 6.1093567569215095 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.330036
         Iterations: 67
         Function evaluations: 144
Results for this minimization:
  a = 3.9384924927763727, c = 6.429641947519729, total energy = -7.330036308925652

Attempting to perform relaxation using initial lattice constant guess of a = [3.93810703] Angstroms and c = 6.430901849391063 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.330036
         Iterations: 63
         Function evaluations: 142
Results for this minimization:
  a = 3.938492483445989, c = 6.429641902368314, total energy = -7.3300363089256555

Attempting to perform relaxation using initial lattice constant guess of a = [3.93810703] Angstroms and c = 6.752446941860616 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.330036
         Iterations: 75
         Function evaluations: 152
Results for this minimization:
  a = 3.9384925359813563, c = 6.429641730154765, total energy = -7.330036308925673

Attempting to perform relaxation using initial lattice constant guess of a = [3.93810703] Angstroms and c = 7.073992034330169 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.330036
         Iterations: 75
         Function evaluations: 158
Results for this minimization:
  a = 3.9384925411701106, c = 6.429641746525402, total energy = -7.330036308925668

Attempting to perform relaxation using initial lattice constant guess of a = [3.93810703] Angstroms and c = 7.395537126799723 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.330036
         Iterations: 74
         Function evaluations: 155
Results for this minimization:
  a = 3.938492532329655, c = 6.42964180552209, total energy = -7.330036308925653

Attempting to perform relaxation using initial lattice constant guess of a = [3.93810703] Angstroms and c = 7.717082219269276 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.330036
         Iterations: 68
         Function evaluations: 152
Results for this minimization:
  a = 3.9384925273652938, c = 6.4296419759572, total energy = -7.330036308925667

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

 Final lattice Constants:
   a = 3.938492516063839 Angstroms, c = 6.429641817617258 Angstroms, c/a = 1.632513

 Total energy: -7.330036308925677 eV

 Cohesive energy: -1.8325090772314192 eV/atom

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