Element = Lattice = Model = Element: Ne
Lattice: hcp
Model: LJ_Shifted_Bernardes_1958LowCutoff_Ne__MO_466741694288_003
Computed model cutoff of 7.440000006556522 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ne

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


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

Optimization terminated successfully.
         Current function value: -0.095563
         Iterations: 42
         Function evaluations: 87
Results for this minimization:
  a = 3.001243307255213, total energy = -0.0955625447405311

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

Optimization terminated successfully.
         Current function value: -0.095563
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.001243331842124, total energy = -0.09556254474053091

Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.095563
         Iterations: 42
         Function evaluations: 87
Results for this minimization:
  a = 3.0012433120282367, total energy = -0.09556254474053101

Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.095563
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.0012433279014727, total energy = -0.09556254474053089

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: -0.095563
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.0012433229014306, total energy = -0.09556254474053091

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: -0.095563
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.001243324391546, total energy = -0.09556254474053087

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: -0.095563
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.0012433044612403, total energy = -0.09556254474053105

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: -0.095563
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 3.001243321923539, total energy = -0.09556254474053104

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: -0.095563
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.001243327558043, total energy = -0.09556254474053102

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: -0.095563
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.0012433266267187, total energy = -0.09556254474053096

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: -0.095563
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.0012433385476474, total energy = -0.09556254474053082

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: -0.095563
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.0012433086521915, total energy = -0.09556254474053097

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: -0.095563
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.0012433118536137, total energy = -0.09556254474053087

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: -0.095563
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.001243304461241, total energy = -0.09556254474053102

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: -0.095563
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.001243332959712, total energy = -0.0955625447405309

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: -0.095563
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.0012433270661854, total energy = -0.09556254474053101

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: -0.095563
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.0012433293275533, total energy = -0.09556254474053093

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: -0.095563
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.0012433044612408, total energy = -0.09556254474053104

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: -0.095563
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.00124333286658, total energy = -0.09556254474053073

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: -0.095563
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.0012433154974127, total energy = -0.0955625447405311

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: -0.095563
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.0012433044612394, total energy = -0.09556254474053094

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: -0.095563
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.001243319781495, total energy = -0.09556254474053096

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: -0.095563
         Iterations: 35
         Function evaluations: 72
Results for this minimization:
  a = 3.001243324019015, total energy = -0.0955625447405309

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: -0.095563
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.0012433250085424, total energy = -0.09556254474053094

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: -0.095563
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.0012433275580395, total energy = -0.095562544740531

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: -0.095563
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.0012433222029373, total energy = -0.095562544740531

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: -0.095563
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 3.0012433250434665, total energy = -0.09556254474053089

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: -0.095563
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.0012433044612408, total energy = -0.09556254474053091

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: -0.095563
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.001243325136599, total energy = -0.09556254474053083

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: -0.095563
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.001243316568433, total energy = -0.09556254474053087

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: -0.095563
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.0012433104217067, total energy = -0.09556254474053086

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: -0.095563
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.0012433299911185, total energy = -0.09556254474053104

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: -0.095563
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.0012433347292244, total energy = -0.09556254474053089

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: -0.095563
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.0012433217489116, total energy = -0.09556254474053097

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: -0.095563
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.0012433044612385, total energy = -0.09556254474053094

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: -0.095563
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.0012433235184313, total energy = -0.09556254474053101

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: -0.095563
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.0012433329597084, total energy = -0.09556254474053083

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: -0.095563
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.0012433231459, total energy = -0.0955625447405309

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: -0.095563
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.001243309862906, total energy = -0.09556254474053086

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: -0.095563
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.001243319991043, total energy = -0.09556254474053093

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: -0.095563
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.001243311166756, total energy = -0.09556254474053087

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: -0.095563
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.001243307883848, total energy = -0.09556254474053093

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: -0.095563
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.0012433044612408, total energy = -0.09556254474053094

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: -0.095563
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.001243304461239, total energy = -0.09556254474053098

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: -0.095563
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.001243316521863, total energy = -0.09556254474053082

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: -0.095563
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.001243325656098, total energy = -0.09556254474053097

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: -0.095563
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.0012433318421206, total energy = -0.09556254474053096

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: -0.095563
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.001243314007297, total energy = -0.09556254474053094

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: -0.095563
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.0012433044612377, total energy = -0.09556254474053096

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: -0.095563
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.001243308652186, total energy = -0.09556254474053093

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: -0.095563
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.001243307627729, total energy = -0.09556254474053097

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: -0.095563
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.0012433167663364, total energy = -0.09556254474053094

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: -0.095563
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.001243324193638, total energy = -0.09556254474053087

==============================================================================
==============================================================================
 Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================


Attempting to perform relaxation using initial lattice constant guess of a = [3.00124331] Angstroms and c = 3.9208078382497638 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.095563
         Iterations: 73
         Function evaluations: 152
Results for this minimization:
  a = 3.000706482330605, c = 4.902764088505355, total energy = -0.09556266854656754

Attempting to perform relaxation using initial lattice constant guess of a = [3.00124331] Angstroms and c = 4.165858328140374 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.095563
         Iterations: 74
         Function evaluations: 162
Results for this minimization:
  a = 3.000706496608704, c = 4.902764030312986, total energy = -0.09556266854656743

Attempting to perform relaxation using initial lattice constant guess of a = [3.00124331] Angstroms and c = 4.4109088180309834 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.095563
         Iterations: 70
         Function evaluations: 150
Results for this minimization:
  a = 3.0007064975257665, c = 4.902764112655447, total energy = -0.09556266854656749

Attempting to perform relaxation using initial lattice constant guess of a = [3.00124331] Angstroms and c = 4.655959307921593 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.095563
         Iterations: 65
         Function evaluations: 139
Results for this minimization:
  a = 3.000706497549344, c = 4.902764076141633, total energy = -0.09556266854656742

Attempting to perform relaxation using initial lattice constant guess of a = [3.00124331] Angstroms and c = 4.901009797812203 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.095563
         Iterations: 68
         Function evaluations: 141
Results for this minimization:
  a = 3.0007064880511507, c = 4.902764065048246, total energy = -0.09556266854656739

Attempting to perform relaxation using initial lattice constant guess of a = [3.00124331] Angstroms and c = 5.146060287702813 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.095563
         Iterations: 67
         Function evaluations: 148
Results for this minimization:
  a = 3.0007064888626274, c = 4.902764103776677, total energy = -0.09556266854656749

Attempting to perform relaxation using initial lattice constant guess of a = [3.00124331] Angstroms and c = 5.391110777593423 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.095563
         Iterations: 75
         Function evaluations: 155
Results for this minimization:
  a = 3.00070653014392, c = 4.902764052876237, total energy = -0.09556266854656725

Attempting to perform relaxation using initial lattice constant guess of a = [3.00124331] Angstroms and c = 5.636161267484033 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.095563
         Iterations: 73
         Function evaluations: 156
Results for this minimization:
  a = 3.000706474052695, c = 4.902764079451122, total energy = -0.09556266854656753

Attempting to perform relaxation using initial lattice constant guess of a = [3.00124331] Angstroms and c = 5.8812117573746425 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.095563
         Iterations: 73
         Function evaluations: 156
Results for this minimization:
  a = 3.0007064882241337, c = 4.9027640898903355, total energy = -0.09556266854656754

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

 Final lattice Constants:
   a = 3.000706482330605 Angstroms, c = 4.902764088505355 Angstroms, c/a = 1.633870

 Total energy: -0.09556266854656754 eV

 Cohesive energy: -0.023890667136641886 eV/atom

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