Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: MJ_MorrisAgaLevashov_2008_Fe__MO_857282754307_003
Computed model cutoff of 3.437352954596293 Angstroms
Computed isolated atomic energy of 0.0 eV for species Fe

==============================================================================
==============================================================================
 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: -6.039313
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.616638700664047, total energy = -6.039313389542249

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: -6.039313
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.6166387140750875, total energy = -6.0393133895422455

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: -6.039313
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.6166386902332306, total energy = -6.0393133895422455

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: -6.039313
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.6166387000703297, total energy = -6.039313389542249

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: -6.039313
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.616638700733895, total energy = -6.039313389542249

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: -6.039313
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.616638693213464, total energy = -6.0393133895422455

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: -6.039313
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.616638701991178, total energy = -6.03931338954225

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: -6.039313
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.616638705134392, total energy = -6.039313389542246

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: -6.039313
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.616638702154161, total energy = -6.039313389542247

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: -6.039313
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.616638701735065, total energy = -6.039313389542247

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: -6.039313
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.6166387004544958, total energy = -6.039313389542247

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: -6.039313
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.6166387004312126, total energy = -6.039313389542247

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: -6.039313
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.6166387060657144, total energy = -6.039313389542247

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: -6.039313
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.616638703702483, total energy = -6.039313389542249

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: -6.039313
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.6166387012228363, total energy = -6.039313389542247

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: -6.039313
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.61663870178163, total energy = -6.039313389542247

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: -6.039313
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.616638702899216, total energy = -6.039313389542247

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: -6.039313
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.616638708859682, total energy = -6.0393133895422455

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: -6.039313
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.6166387022938573, total energy = -6.039313389542247

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: -6.039313
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.616638704016803, total energy = -6.039313389542246

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: -6.039313
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.616638702154158, total energy = -6.039313389542247

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.6166387] Angstroms and c = 3.4183624859183364 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.039313
         Iterations: 68
         Function evaluations: 147
Results for this minimization:
  a = 2.6166387040405867, c = 4.272953095872975, total energy = -6.039313389542248

Attempting to perform relaxation using initial lattice constant guess of a = [2.6166387] Angstroms and c = 3.6320101412882324 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.039313
         Iterations: 68
         Function evaluations: 143
Results for this minimization:
  a = 2.6166386984017693, c = 4.272953111472948, total energy = -6.039313389542247

Attempting to perform relaxation using initial lattice constant guess of a = [2.6166387] Angstroms and c = 3.8456577966581285 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.039313
         Iterations: 74
         Function evaluations: 153
Results for this minimization:
  a = 2.616638701028392, c = 4.272953100727518, total energy = -6.039313389542249

Attempting to perform relaxation using initial lattice constant guess of a = [2.6166387] Angstroms and c = 4.059305452028024 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.039313
         Iterations: 65
         Function evaluations: 139
Results for this minimization:
  a = 2.6166386949152294, c = 4.272953109652551, total energy = -6.039313389542247

Attempting to perform relaxation using initial lattice constant guess of a = [2.6166387] Angstroms and c = 4.272953107397921 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.039313
         Iterations: 60
         Function evaluations: 133
Results for this minimization:
  a = 2.616638698602963, c = 4.2729531093233835, total energy = -6.039313389542249

Attempting to perform relaxation using initial lattice constant guess of a = [2.6166387] Angstroms and c = 4.486600762767816 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.039313
         Iterations: 66
         Function evaluations: 139
Results for this minimization:
  a = 2.616638700156443, c = 4.272953115671658, total energy = -6.039313389542247

Attempting to perform relaxation using initial lattice constant guess of a = [2.6166387] Angstroms and c = 4.700248418137713 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.039313
         Iterations: 71
         Function evaluations: 151
Results for this minimization:
  a = 2.6166387017875645, c = 4.27295310270041, total energy = -6.039313389542247

Attempting to perform relaxation using initial lattice constant guess of a = [2.6166387] Angstroms and c = 4.913896073507608 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.039313
         Iterations: 71
         Function evaluations: 151
Results for this minimization:
  a = 2.6166386988378014, c = 4.272953103034435, total energy = -6.039313389542247

Attempting to perform relaxation using initial lattice constant guess of a = [2.6166387] Angstroms and c = 5.127543728877505 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.039313
         Iterations: 73
         Function evaluations: 149
Results for this minimization:
  a = 2.6166387036235657, c = 4.2729531233226785, total energy = -6.039313389542247

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

 Final lattice Constants:
   a = [2.6166387] Angstroms, c = [4.27295311] Angstroms, c/a = 1.632993

 Total energy: -6.03931338954225 eV

 Cohesive energy: -1.5098283473855625 eV/atom

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