Element = Lattice = Model = Element: S
Lattice: hcp
Model: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002
Computed model cutoff of 4.083929292857688 Angstroms
Computed isolated atomic energy of 0.0 eV for species S

==============================================================================
==============================================================================
 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: -11.380050
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.313502838835125, total energy = -11.380049553722342

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: -11.380050
         Iterations: 41
         Function evaluations: 85
Results for this minimization:
  a = 3.313502835575491, total energy = -11.380049553722328

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: -11.380050
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.3135028453543782, total energy = -11.380049553722346

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: -11.380050
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.3135028399759987, total energy = -11.380049553722353

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: -11.380050
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.3135028392076533, total energy = -11.380049553722342

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: -11.380050
         Iterations: 38
         Function evaluations: 78
Results for this minimization:
  a = 3.3135028489574356, total energy = -11.38004955372235

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: -11.380050
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 3.3135028445161874, total energy = -11.380049553722342

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: -11.380050
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.3135028549586423, total energy = -11.380049553722325

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: -11.380050
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.3135028543882115, total energy = -11.380049553722332

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: -11.380050
         Iterations: 37
         Function evaluations: 76
Results for this minimization:
  a = 3.313502838695423, total energy = -11.38004955372234

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: -11.380050
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.3135028430144313, total energy = -11.380049553722339

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: -11.380050
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.3135028496064454, total energy = -11.380049553722344

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: -11.380050
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.3135028454707935, total energy = -11.380049553722348

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: -11.380050
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.3135028503835215, total energy = -11.380049553722342

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: -11.380050
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.3135028402321063, total energy = -11.380049553722348

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: -11.380050
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.3135028441669414, total energy = -11.380049553722344

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: -11.380050
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.3135028403252367, total energy = -11.38004955372234

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: -11.380050
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.3135028544347733, total energy = -11.380049553722333

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: -11.380050
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 3.3135028443415653, total energy = -11.380049553722348

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: -11.380050
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.313502838090062, total energy = -11.380049553722333

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: -11.380050
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.3135028451681134, total energy = -11.380049553722346

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: -11.380050
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.31350284416112, total energy = -11.38004955372235

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: -11.380050
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.3135028443066403, total energy = -11.380049553722346

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: -11.380050
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.313502839393913, total energy = -11.380049553722346

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: -11.380050
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.313502844609319, total energy = -11.380049553722346

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: -11.380050
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.3135028449702078, total energy = -11.380049553722342

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.31350284] Angstroms and c = 4.328741983575541 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 78
         Function evaluations: 158
Results for this minimization:
  a = 3.3135028407509575, c = 5.410927509173305, total energy = -11.38004955372234

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350284] Angstroms and c = 4.599288357549012 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 3.3135028346666067, c = 5.410927511702139, total energy = -11.380049553722342

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350284] Angstroms and c = 4.8698347315224835 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 3.3135028461746874, c = 5.4109274835267005, total energy = -11.380049553722342

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350284] Angstroms and c = 5.140381105495955 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 3.3135028356580056, c = 5.410927522527631, total energy = -11.380049553722344

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350284] Angstroms and c = 5.410927479469426 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 72
         Function evaluations: 150
Results for this minimization:
  a = 3.3135028399325495, c = 5.410927479622005, total energy = -11.38004955372234

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350284] Angstroms and c = 5.681473853442897 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 71
         Function evaluations: 149
Results for this minimization:
  a = 3.313502856020581, c = 5.410927472786491, total energy = -11.380049553722344

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350284] Angstroms and c = 5.9520202274163685 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 73
         Function evaluations: 150
Results for this minimization:
  a = 3.3135028421271313, c = 5.410927513336728, total energy = -11.380049553722337

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350284] Angstroms and c = 6.22256660138984 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 77
         Function evaluations: 160
Results for this minimization:
  a = 3.3135028374760296, c = 5.410927518446245, total energy = -11.380049553722344

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350284] Angstroms and c = 6.493112975363311 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 3.3135028395787134, c = 5.410927467068957, total energy = -11.380049553722335

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

 Final lattice Constants:
   a = [3.31350284] Angstroms, c = [5.41092748] Angstroms, c/a = 1.632993

 Total energy: -11.380049553722353 eV

 Cohesive energy: -2.8450123884305882 eV/atom

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