Element = Lattice = Model = Element: Se
Lattice: hcp
Model: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002
Computed model cutoff of 4.236978365108408 Angstroms
Computed isolated atomic energy of 0.0 eV for species Se

==============================================================================
==============================================================================
 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: -9.655989
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.382797920703892, total energy = -9.655989335497518

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: -9.655989
         Iterations: 43
         Function evaluations: 89
Results for this minimization:
  a = 3.3827979184803554, total energy = -9.655989335497516

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: -9.655989
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.382797922939062, total energy = -9.655989335497521

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: -9.655989
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.38279792703689, total energy = -9.65598933549752

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: -9.655989
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.3827979158610146, total energy = -9.655989335497512

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: -9.655989
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.3827979286434147, total energy = -9.655989335497514

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: -9.655989
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.3827979213674544, total energy = -9.655989335497518

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: -9.655989
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.3827979227062315, total energy = -9.655989335497525

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: -9.655989
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.382797922194007, total energy = -9.655989335497516

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: -9.655989
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.3827979302906916, total energy = -9.655989335497509

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: -9.655989
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.3827979242429143, total energy = -9.655989335497521

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: -9.655989
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.382797918096181, total energy = -9.655989335497514

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: -9.655989
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.382797919679433, total energy = -9.655989335497521

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: -9.655989
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.382797920960004, total energy = -9.655989335497516

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: -9.655989
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.3827979262685424, total energy = -9.655989335497525

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: -9.655989
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.3827979313908143, total energy = -9.655989335497512

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: -9.655989
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.382797919143923, total energy = -9.655989335497521

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: -9.655989
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.382797928134096, total energy = -9.655989335497518

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: -9.655989
         Iterations: 32
         Function evaluations: 65
Results for this minimization:
  a = 3.3827979232708456, total energy = -9.655989335497518

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: -9.655989
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.3827979180612604, total energy = -9.655989335497518

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: -9.655989
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.3827979322872106, total energy = -9.655989335497512

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: -9.655989
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.3827979254216185, total energy = -9.655989335497523

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: -9.655989
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.3827979220077395, total energy = -9.655989335497516

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: -9.655989
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.3827979284978924, total energy = -9.65598933549752

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: -9.655989
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.3827979221940025, total energy = -9.655989335497523

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: -9.655989
         Iterations: 37
         Function evaluations: 75
Results for this minimization:
  a = 3.382797926268541, total energy = -9.655989335497528

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: -9.655989
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.3827979295980173, total energy = -9.65598933549752

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 4.419268705228265 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 77
         Function evaluations: 163
Results for this minimization:
  a = 3.3827979245178645, c = 5.524085891619412, total energy = -9.655989335497518

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 4.695472999305031 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 77
         Function evaluations: 158
Results for this minimization:
  a = 3.3827979247196898, c = 5.524085872689352, total energy = -9.65598933549752

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 4.971677293381798 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 3.3827979279425358, c = 5.524085890742338, total energy = -9.655989335497518

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 5.247881587458564 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 64
         Function evaluations: 140
Results for this minimization:
  a = 3.382797937486438, c = 5.524085843205267, total energy = -9.655989335497516

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 5.52408588153533 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 66
         Function evaluations: 140
Results for this minimization:
  a = 3.3827979237477583, c = 5.524085877655256, total energy = -9.655989335497527

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 5.800290175612097 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 73
         Function evaluations: 150
Results for this minimization:
  a = 3.3827979280730647, c = 5.524085882780112, total energy = -9.655989335497525

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 6.076494469688863 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 75
         Function evaluations: 153
Results for this minimization:
  a = 3.382797929201259, c = 5.524085889062896, total energy = -9.655989335497516

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 6.35269876376563 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 3.3827979266808894, c = 5.524085887008081, total energy = -9.655989335497523

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 6.628903057842396 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 3.382797923522429, c = 5.524085893282489, total energy = -9.655989335497521

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

 Final lattice Constants:
   a = [3.38279793] Angstroms, c = [5.52408588] Angstroms, c/a = 1.632993

 Total energy: -9.655989335497528 eV

 Cohesive energy: -2.413997333874382 eV/atom

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