Element = Lattice = Model = Element: Si
Lattice: hcp
Model: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000
Computed model cutoff of 5.500000007003557 Angstroms
Computed isolated atomic energy of 0.0 eV for species Si

==============================================================================
==============================================================================
 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: -14.558276
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.035864681191746, total energy = -14.558276303202518

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: -14.558276
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.0358647912740704, total energy = -14.558276303202481

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: -14.558276
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.03586473595351, total energy = -14.558276303202595

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: -14.558276
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.0358647942543096, total energy = -14.558276303202456

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: -14.558276
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.0358647823333773, total energy = -14.558276303202463

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: -14.558276
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.035864775767552, total energy = -14.558276303202565

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: -14.558276
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.035864726779983, total energy = -14.55827630320265

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: -14.558276
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.0358647275716066, total energy = -14.558276303202563

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: -14.558276
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.035864681191746, total energy = -14.558276303202522

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: -14.558276
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.0358647413551827, total energy = -14.558276303202607

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: -14.558276
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.03586477105273, total energy = -14.558276303202524

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: -14.558276
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.0358647555491167, total energy = -14.55827630320265

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: -14.558276
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.03586473595351, total energy = -14.558276303202593

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: -14.558276
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.0358646741369752, total energy = -14.558276303202465

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: -14.558276
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.0358647491782906, total energy = -14.558276303202586

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: -14.558276
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.0358647264540197, total energy = -14.55827630320263

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: -14.558276
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.035864765569567, total energy = -14.55827630320252

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: -14.558276
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.0358646817330737, total energy = -14.558276303202563

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: -14.558276
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 3.0358647757675503, total energy = -14.55827630320256

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: -14.558276
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.0358647606801235, total energy = -14.558276303202563

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: -14.558276
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.035864726779983, total energy = -14.55827630320264

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: -14.558276
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.035864712821785, total energy = -14.558276303202513

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: -14.558276
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.0358647275716066, total energy = -14.558276303202588

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: -14.558276
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.0358647078333862, total energy = -14.558276303202534

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: -14.558276
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.0358647748827923, total energy = -14.558276303202595

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: -14.558276
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.0358647056389607, total energy = -14.558276303202643

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: -14.558276
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.035864741355179, total energy = -14.558276303202593

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: -14.558276
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.0358647434040904, total energy = -14.558276303202648

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: -14.558276
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.035864771105113, total energy = -14.558276303202508

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: -14.558276
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 3.0358647395463763, total energy = -14.558276303202621

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: -14.558276
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.035864728176967, total energy = -14.558276303202558

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: -14.558276
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.035864708572624, total energy = -14.558276303202664

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: -14.558276
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.03586473595351, total energy = -14.558276303202598

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: -14.558276
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.0358647275716018, total energy = -14.558276303202566

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: -14.558276
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.035864726454018, total energy = -14.558276303202671

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: -14.558276
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.035864749306349, total energy = -14.558276303202494

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: -14.558276
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.0358647553250155, total energy = -14.55827630320257

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: -14.558276
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.0358646484673955, total energy = -14.558276303202607

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.03586473] Angstroms and c = 3.9660370708940675 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.590771
         Iterations: 122
         Function evaluations: 244
Results for this minimization:
  a = 3.3678153622783302, c = 3.8909703672671903, total energy = -14.590771180175043

Attempting to perform relaxation using initial lattice constant guess of a = [3.03586473] Angstroms and c = 4.213914387824946 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.590771
         Iterations: 146
         Function evaluations: 281
Results for this minimization:
  a = 3.367816128141392, c = 3.890964180288136, total energy = -14.590771180211256

Attempting to perform relaxation using initial lattice constant guess of a = [3.03586473] Angstroms and c = 4.461791704755825 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.574141
         Iterations: 94
         Function evaluations: 190
Results for this minimization:
  a = 3.174899309059087, c = 4.491103915202311, total energy = -14.574140675273405

Attempting to perform relaxation using initial lattice constant guess of a = [3.03586473] Angstroms and c = 4.709669021686704 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.683655
         Iterations: 69
         Function evaluations: 151
Results for this minimization:
  a = 2.8942159917311088, c = 5.449625777641444, total energy = -14.683655026168076

Attempting to perform relaxation using initial lattice constant guess of a = [3.03586473] Angstroms and c = 4.957546338617583 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.683655
         Iterations: 66
         Function evaluations: 146
Results for this minimization:
  a = 2.894215933276418, c = 5.449625581548258, total energy = -14.683655026168084

Attempting to perform relaxation using initial lattice constant guess of a = [3.03586473] Angstroms and c = 5.205423655548461 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.683655
         Iterations: 73
         Function evaluations: 158
Results for this minimization:
  a = 2.8942159159673837, c = 5.449625878764948, total energy = -14.683655026168138

Attempting to perform relaxation using initial lattice constant guess of a = [3.03586473] Angstroms and c = 5.45330097247934 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.683655
         Iterations: 79
         Function evaluations: 168
Results for this minimization:
  a = 2.894215911306798, c = 5.449625951160424, total energy = -14.683655026168145

Attempting to perform relaxation using initial lattice constant guess of a = [3.03586473] Angstroms and c = 5.701178289410219 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.649872
         Iterations: 138
         Function evaluations: 272
Results for this minimization:
  a = 2.74999999999997, c = 5.896149420747848, total energy = -14.649872464242824

Attempting to perform relaxation using initial lattice constant guess of a = [3.03586473] Angstroms and c = 5.949055606341098 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.649872
         Iterations: 142
         Function evaluations: 277
Results for this minimization:
  a = 2.7499999999999503, c = 5.896149170266435, total energy = -14.649872464242597

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

 Final lattice Constants:
   a = 2.894215911306798 Angstroms, c = 5.449625951160424 Angstroms, c/a = 1.882937

 Total energy: -14.683655026168145 eV

 Cohesive energy: -3.670913756542036 eV/atom

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