Element = Lattice = Model = Element: Se
Lattice: hcp
Model: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
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: 82
Results for this minimization:
  a = 3.3827979199588336, total energy = -9.655989335497539

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: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.382797919318546, total energy = -9.655989335497537

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: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.3827979248017073, total energy = -9.65598933549754

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: 80
Results for this minimization:
  a = 3.3827979311347094, total energy = -9.655989335497527

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: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.382797922287141, total energy = -9.655989335497521

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: 80
Results for this minimization:
  a = 3.3827979331836127, total energy = -9.655989335497521

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: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.3827979322057207, total energy = -9.655989335497527

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: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.3827979303896427, total energy = -9.655989335497527

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 = 3.382797920703891, total energy = -9.655989335497527

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: 76
Results for this minimization:
  a = 3.382797923957699, total energy = -9.655989335497525

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: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.382797912298703, total energy = -9.655989335497512

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: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.382797916326668, 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: 77
Results for this minimization:
  a = 3.382797919679433, total energy = -9.655989335497527

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: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.3827979204710603, total energy = -9.655989335497523

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: 75
Results for this minimization:
  a = 3.382797930622475, total energy = -9.655989335497543

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: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.38279791586101, total energy = -9.655989335497518

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: 35
         Function evaluations: 71
Results for this minimization:
  a = 3.38279792200774, total energy = -9.655989335497523

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: 71
Results for this minimization:
  a = 3.3827979139459785, total energy = -9.655989335497532

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: 67
Results for this minimization:
  a = 3.382797913585092, total energy = -9.655989335497527

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: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.3827979194757063, total energy = -9.655989335497543

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: 71
Results for this minimization:
  a = 3.382797922834287, total energy = -9.655989335497537

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: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.3827979179099197, total energy = -9.65598933549754

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: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.3827979248017073, total energy = -9.655989335497543

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: 75
Results for this minimization:
  a = 3.3827979156863863, total energy = -9.655989335497523

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: 71
Results for this minimization:
  a = 3.3827979221940025, total energy = -9.655989335497539

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: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.3827979239635164, 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 = 3.382797923265024, total energy = -9.655989335497525

==============================================================================
==============================================================================
 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 = 4.419268710916221 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 75
         Function evaluations: 156
Results for this minimization:
  a = 3.3827979290772054, c = 5.524085877528322, total energy = -9.65598933549753

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 4.695473005348484 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 71
         Function evaluations: 150
Results for this minimization:
  a = 3.3827979217276294, c = 5.524085892257633, total energy = -9.655989335497532

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 4.9716772997807475 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 3.3827979271546593, c = 5.524085889696087, total energy = -9.65598933549754

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 5.247881594213011 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 3.382797934684705, c = 5.524085828153529, total energy = -9.655989335497525

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 5.524085888645274 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 63
         Function evaluations: 137
Results for this minimization:
  a = 3.3827979305080174, c = 5.524085888746384, total energy = -9.655989335497532

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 5.8002901830775375 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 68
         Function evaluations: 144
Results for this minimization:
  a = 3.382797933923422, c = 5.524085857346241, total energy = -9.655989335497544

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 6.076494477509801 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 74
         Function evaluations: 150
Results for this minimization:
  a = 3.3827979213524446, c = 5.52408587360965, total energy = -9.655989335497532

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 6.352698771942064 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 75
         Function evaluations: 155
Results for this minimization:
  a = 3.38279791794853, c = 5.524085872205687, total energy = -9.655989335497543

Attempting to perform relaxation using initial lattice constant guess of a = [3.38279793] Angstroms and c = 6.628903066374328 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.655989
         Iterations: 82
         Function evaluations: 168
Results for this minimization:
  a = 3.382797904418416, c = 5.524085922508163, total energy = -9.655989335497525

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

 Final lattice Constants:
   a = 3.382797933923422 Angstroms, c = 5.524085857346241 Angstroms, c/a = 1.632993

 Total energy: -9.655989335497544 eV

 Cohesive energy: -2.413997333874386 eV/atom

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