Element = Lattice = Model = Element: S
Lattice: hcp
Model: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
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: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.3135028541088154, total energy = -11.380049553722344

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: 42
         Function evaluations: 86
Results for this minimization:
  a = 3.3135028353135567, total energy = -11.380049553722346

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: 40
         Function evaluations: 83
Results for this minimization:
  a = 3.3135028444812633, total energy = -11.380049553722358

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: 41
         Function evaluations: 85
Results for this minimization:
  a = 3.313502843945762, total energy = -11.38004955372236

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: 80
Results for this minimization:
  a = 3.3135028442367953, total energy = -11.380049553722356

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: 81
Results for this minimization:
  a = 3.3135028490331053, total energy = -11.38004955372236

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: 41
         Function evaluations: 85
Results for this minimization:
  a = 3.3135028490796685, total energy = -11.380049553722356

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: 79
Results for this minimization:
  a = 3.313502854172839, total energy = -11.380049553722348

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: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.313502854015682, total energy = -11.380049553722344

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: 36
         Function evaluations: 74
Results for this minimization:
  a = 3.3135028340446304, 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: 38
         Function evaluations: 78
Results for this minimization:
  a = 3.3135028339514987, total energy = -11.380049553722342

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: 37
         Function evaluations: 76
Results for this minimization:
  a = 3.3135028455697437, total energy = -11.380049553722355

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: 36
         Function evaluations: 74
Results for this minimization:
  a = 3.3135028452961706, total energy = -11.380049553722353

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 = -11.380049553722353

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: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.3135028389515377, total energy = -11.380049553722358

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: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.3135028339922425, total energy = -11.380049553722365

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 = 3.3135028390679513, total energy = -11.380049553722365

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: 67
Results for this minimization:
  a = 3.3135028553078882, 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: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.3135028393473482, total energy = -11.380049553722353

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: 66
Results for this minimization:
  a = 3.313502844219328, total energy = -11.380049553722364

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: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.3135028454940763, total energy = -11.38004955372236

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: 34
         Function evaluations: 69
Results for this minimization:
  a = 3.313502844245521, total energy = -11.380049553722364

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: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.3135028537362814, total energy = -11.380049553722333

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: 71
Results for this minimization:
  a = 3.3135028396645785, total energy = -11.38004955372236

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: 75
Results for this minimization:
  a = 3.3135028541088096, total energy = -11.380049553722335

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: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.3135028442018664, total energy = -11.380049553722362

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.31350283] Angstroms and c = 4.328741975758395 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 70
         Function evaluations: 150
Results for this minimization:
  a = 3.3135028501751957, c = 5.410927475804661, total energy = -11.380049553722353

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350283] Angstroms and c = 4.599288349243294 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 75
         Function evaluations: 159
Results for this minimization:
  a = 3.3135028579944006, c = 5.410927427026179, total energy = -11.380049553722367

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350283] Angstroms and c = 4.869834722728194 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 3.3135028435357254, c = 5.410927511408209, total energy = -11.380049553722358

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350283] Angstroms and c = 5.140381096213093 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 70
         Function evaluations: 146
Results for this minimization:
  a = 3.3135028558695705, c = 5.410927483759548, total energy = -11.38004955372235

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350283] Angstroms and c = 5.4109274696979925 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 69
         Function evaluations: 140
Results for this minimization:
  a = 3.313502854324497, c = 5.410927471435753, total energy = -11.38004955372235

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350283] Angstroms and c = 5.681473843182892 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 74
         Function evaluations: 153
Results for this minimization:
  a = 3.3135028426964057, c = 5.410927506233245, total energy = -11.380049553722358

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350283] Angstroms and c = 5.952020216667791 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 79
         Function evaluations: 163
Results for this minimization:
  a = 3.313502842783679, c = 5.410927479412226, total energy = -11.38004955372236

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350283] Angstroms and c = 6.222566590152691 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 72
         Function evaluations: 156
Results for this minimization:
  a = 3.3135028359771987, c = 5.4109275165389015, total energy = -11.380049553722353

Attempting to perform relaxation using initial lattice constant guess of a = [3.31350283] Angstroms and c = 6.49311296363759 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.380050
         Iterations: 76
         Function evaluations: 157
Results for this minimization:
  a = 3.3135028437035103, c = 5.4109274888896, total energy = -11.38004955372235

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

 Final lattice Constants:
   a = 3.3135028579944006 Angstroms, c = 5.410927427026179 Angstroms, c/a = 1.632993

 Total energy: -11.380049553722367 eV

 Cohesive energy: -2.845012388430592 eV/atom

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