Element = Lattice = Model = Element: Si
Lattice: hcp
Model: ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000
Computed model cutoff of 3.999999990463257 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: -15.959715
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.8550944328308145, total energy = -15.959715127953084

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: -15.959715
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.855094444699352, total energy = -15.959715127953082

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: -15.959715
         Iterations: 40
         Function evaluations: 88
Results for this minimization:
  a = 2.85509442538023, total energy = -15.959715127953071

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: -15.959715
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.855094416067011, total energy = -15.959715127953057

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: -15.959715
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.8550944316200937, total energy = -15.959715127953062

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: -15.959715
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.855094435287175, total energy = -15.959715127953057

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: -15.959715
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.8550944268703455, total energy = -15.959715127953055

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: -15.959715
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.8550944366143085, total energy = -15.959715127953082

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: -15.959715
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.855094432085755, total energy = -15.959715127953073

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: -15.959715
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.85509444475174, total energy = -15.959715127953059

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: -15.959715
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.855094431235921, total energy = -15.959715127953077

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: -15.959715
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.8550944259011874, total energy = -15.959715127953062

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: -15.959715
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.8550944244489074, total energy = -15.959715127953071

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: -15.959715
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.8550944278482353, total energy = -15.959715127953068

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: -15.959715
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.8550944214453904, total energy = -15.959715127953071

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: -15.959715
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 2.8550944328308105, total energy = -15.959715127953068

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: -15.959715
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.8550944307819006, total energy = -15.95971512795308

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: -15.202588
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 3.260734975337982, total energy = -15.202587685529634

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: -15.202588
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.260734971426427, total energy = -15.202587685529638

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: -15.202588
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.2607349690049885, total energy = -15.202587685529645

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: -15.202588
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.260734970355406, total energy = -15.202587685529632

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: -15.959715
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.85509444028139, total energy = -15.959715127953055

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: -15.959715
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.8550944177550264, total energy = -15.959715127953064

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: -15.959715
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.8550944231217694, total energy = -15.959715127953078

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: -15.959715
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.855094426870345, total energy = -15.959715127953084

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.85509443] Angstroms and c = 3.7298797482114328 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.400407
         Iterations: 75
         Function evaluations: 159
Results for this minimization:
  a = 3.3970626645452895, c = 3.40945085329787, total energy = -19.400407490245833

Attempting to perform relaxation using initial lattice constant guess of a = [2.85509443] Angstroms and c = 3.962997232474647 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -19.400407
         Iterations: 79
         Function evaluations: 162
Results for this minimization:
  a = 3.3970626572524787, c = 3.4094508695218457, total energy = -19.400407490245705

Attempting to perform relaxation using initial lattice constant guess of a = [2.85509443] Angstroms and c = 4.196114716737862 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.959715
         Iterations: 79
         Function evaluations: 167
Results for this minimization:
  a = 2.8550951156679005, c = 4.662347227814995, total energy = -15.959715127969517

Attempting to perform relaxation using initial lattice constant guess of a = [2.85509443] Angstroms and c = 4.429232201001076 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.959715
         Iterations: 70
         Function evaluations: 152
Results for this minimization:
  a = 2.8550951787562386, c = 4.662347235283603, total energy = -15.959715127969503

Attempting to perform relaxation using initial lattice constant guess of a = [2.85509443] Angstroms and c = 4.6623496852642905 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.959715
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 2.8550951530899793, c = 4.662347221104529, total energy = -15.959715127969488

Attempting to perform relaxation using initial lattice constant guess of a = [2.85509443] Angstroms and c = 4.895467169527505 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.959715
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 2.8550951538059377, c = 4.662347317066665, total energy = -15.95971512796956

Attempting to perform relaxation using initial lattice constant guess of a = [2.85509443] Angstroms and c = 5.128584653790719 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.317350
         Iterations: 70
         Function evaluations: 146
Results for this minimization:
  a = 2.699655602819571, c = 5.934253845472501, total energy = -17.317350069533166

Attempting to perform relaxation using initial lattice constant guess of a = [2.85509443] Angstroms and c = 5.361702138053934 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.317350
         Iterations: 65
         Function evaluations: 142
Results for this minimization:
  a = 2.6996555772127158, c = 5.934253918842007, total energy = -17.31735006953313

Attempting to perform relaxation using initial lattice constant guess of a = [2.85509443] Angstroms and c = 5.594819622317148 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.317350
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 2.699655602157505, c = 5.934253852951498, total energy = -17.3173500695332

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

 Final lattice Constants:
   a = 3.3970626645452895 Angstroms, c = 3.40945085329787 Angstroms, c/a = 1.003647

 Total energy: -19.400407490245833 eV

 Cohesive energy: -4.850101872561458 eV/atom

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