Element = Lattice = Model = Element: Ge
Lattice: hcp
Model: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Ge__MO_216597146527_000
Computed model cutoff of 3.7027213265001833 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ge

==============================================================================
==============================================================================
 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))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.0, total energy = nan

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

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.125, total energy = nan

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

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.25, total energy = nan

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

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.375, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.5, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.625, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.75, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 1.875, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 2.0125, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 2.138281275331974, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 2.25 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 2.4750034336499085, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 2.4346128435455117, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 2.5 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 2.5351567566685915, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 2.625 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 2.6445072524251936, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 2.75 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 2.7940766036510465, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = 2.875 Angstroms (c/a fixed at sqrt(8/3))

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 2.9131946484267255, total energy = nan

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: 0.131166
         Iterations: 98
         Function evaluations: 284
Results for this minimization:
  a = 3.0763378322032056, total energy = 0.13116550991994508

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: -0.005197
         Iterations: 41
         Function evaluations: 110
Results for this minimization:
  a = 3.2760560233055003, total energy = -0.005197178917643801

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: -0.007305
         Iterations: 48
         Function evaluations: 139
Results for this minimization:
  a = 3.2601545447017983, total energy = -0.007305238378158732

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: -0.000001
         Iterations: 54
         Function evaluations: 155
Results for this minimization:
  a = 3.5437087734520905, total energy = -6.252770834516128e-07

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: -0.000004
         Iterations: 38
         Function evaluations: 106
Results for this minimization:
  a = 3.5006621353270013, total energy = -3.9928975311572194e-06

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 3.8062500000000004, total energy = 0.0

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: -0.000001
         Iterations: 53
         Function evaluations: 141
Results for this minimization:
  a = 3.5287921390263364, total energy = -1.2107074200817655e-06

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.26015454] Angstroms and c = 4.25904806247201 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: 0.705343
         Iterations: 42
         Function evaluations: 154
Results for this minimization:
  a = 3.2601545353273593, c = 4.472000478734797, total energy = 0.7053431320067856

Attempting to perform relaxation using initial lattice constant guess of a = [3.26015454] Angstroms and c = 4.52523856637651 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.239589
         Iterations: 49
         Function evaluations: 186
Results for this minimization:
  a = 3.4231622716237675, c = 4.5252385676803595, total energy = -0.23958878060217012

Attempting to perform relaxation using initial lattice constant guess of a = [3.26015454] Angstroms and c = 4.79142907028101 = ([1.46969385] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 3.2805355392318285, c = 4.82134619675824, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = [3.26015454] Angstroms and c = 5.057619574185511 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.066390
         Iterations: 43
         Function evaluations: 149
Results for this minimization:
  a = 3.3153676417654667, c = 5.0486983580176705, total energy = -0.066389746526843

Attempting to perform relaxation using initial lattice constant guess of a = [3.26015454] Angstroms and c = 5.323810078090011 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.007305
         Iterations: 54
         Function evaluations: 199
Results for this minimization:
  a = 3.2601545447017983, c = 5.323810074123463, total energy = -0.007305238704483437

Attempting to perform relaxation using initial lattice constant guess of a = [3.26015454] Angstroms and c = 5.590000581994511 = ([1.71464282] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 3.173681331540932, c = 5.7819706820886445, total energy = nan

Attempting to perform relaxation using initial lattice constant guess of a = [3.26015454] Angstroms and c = 5.856191085899011 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.003175
         Iterations: 51
         Function evaluations: 194
Results for this minimization:
  a = 3.2599953574681706, c = 6.149000644557166, total energy = -0.003175469192198818

Attempting to perform relaxation using initial lattice constant guess of a = [3.26015454] Angstroms and c = 6.122381589803512 = ([1.87794214] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 3.1722831799363465, c = 6.592322221424857, total energy = -0.14527915785340126

Attempting to perform relaxation using initial lattice constant guess of a = [3.26015454] Angstroms and c = 6.388572093708012 = ([1.95959179] * a) Angstroms

Warning: Maximum number of iterations has been exceeded.
Results for this minimization:
  a = 3.2598262211848468, c = 6.54851547836133, total energy = nan

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

 Final lattice Constants:
   a = 3.4231622716237675 Angstroms, c = 4.5252385676803595 Angstroms, c/a = 1.321947

 Total energy: -0.23958878060217012 eV

 Cohesive energy: -0.05989719515054253 eV/atom

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