Element = Lattice = Model = Element: Hg
Lattice: hcp
Model: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002
Computed model cutoff of 3.973679922223092 Angstroms
Computed isolated atomic energy of 0.0 eV for species Hg

==============================================================================
==============================================================================
 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: -2.423997
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.26400453485549, total energy = -2.423997053227127

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: -2.423997
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.264004544913768, total energy = -2.4239970532271284

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: -2.423997
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.2640045364387333, total energy = -2.4239970532271298

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: -2.423997
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.2640045357868157, total energy = -2.4239970532271267

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: -2.423997
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.2640045351348865, total energy = -2.4239970532271276

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: -2.423997
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.264004535670394, total energy = -2.423997053227127

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: -2.423997
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.2640045376494524, total energy = -2.4239970532271284

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: -2.423997
         Iterations: 37
         Function evaluations: 76
Results for this minimization:
  a = 3.264004536671564, total energy = -2.423997053227127

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: -2.423997
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.264004533737901, total energy = -2.423997053227127

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: -2.423997
         Iterations: 37
         Function evaluations: 76
Results for this minimization:
  a = 3.2640045420150288, total energy = -2.4239970532271284

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: -2.423997
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.264004545018542, total energy = -2.4239970532271253

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: -2.423997
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.264004544680936, total energy = -2.4239970532271258

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: -2.423997
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.2640045396983624, total energy = -2.423997053227127

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: -2.423997
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.264004536671565, total energy = -2.4239970532271293

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: -2.423997
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.2640045398846285, total energy = -2.4239970532271258

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: -2.423997
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.264004533551634, total energy = -2.423997053227126

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: -2.423997
         Iterations: 33
         Function evaluations: 68
Results for this minimization:
  a = 3.264004534855486, total energy = -2.4239970532271276

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: -2.423997
         Iterations: 32
         Function evaluations: 66
Results for this minimization:
  a = 3.2640045405423734, total energy = -2.423997053227129

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: -2.423997
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.264004540740279, total energy = -2.423997053227128

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: -2.423997
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.2640045449137682, total energy = -2.4239970532271258

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: -2.423997
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.264004538953304, total energy = -2.4239970532271293

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: -2.423997
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.2640045328065743, total energy = -2.4239970532271258

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: -2.423997
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.2640045394655317, total energy = -2.4239970532271284

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: -2.423997
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.2640045351348794, total energy = -2.4239970532271258

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: -2.423997
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.26400453466922, total energy = -2.4239970532271253

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 4.264077670615701 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 77
         Function evaluations: 158
Results for this minimization:
  a = 3.26400454302712, c = 5.33009708712628, total energy = -2.4239970532271293

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 4.530582525029183 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 75
         Function evaluations: 157
Results for this minimization:
  a = 3.264004542104167, c = 5.330097091832869, total energy = -2.423997053227128

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 4.797087379442664 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 69
         Function evaluations: 148
Results for this minimization:
  a = 3.264004542786144, c = 5.33009706983694, total energy = -2.4239970532271293

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 5.063592233856146 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 73
         Function evaluations: 149
Results for this minimization:
  a = 3.2640045343422632, c = 5.330097088652169, total energy = -2.423997053227128

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 5.3300970882696275 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 66
         Function evaluations: 140
Results for this minimization:
  a = 3.2640045364387333, c = 5.3300970882696275, total energy = -2.423997053227129

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 5.596601942683109 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 72
         Function evaluations: 149
Results for this minimization:
  a = 3.2640045411358662, c = 5.330097096764579, total energy = -2.4239970532271284

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 5.863106797096591 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 68
         Function evaluations: 150
Results for this minimization:
  a = 3.2640045379122555, c = 5.330097083480879, total energy = -2.423997053227128

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 6.129611651510072 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 78
         Function evaluations: 161
Results for this minimization:
  a = 3.264004544153469, c = 5.330097077604365, total energy = -2.423997053227128

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 6.396116505923554 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 76
         Function evaluations: 158
Results for this minimization:
  a = 3.2640045375237983, c = 5.330097092025532, total energy = -2.4239970532271284

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

 Final lattice Constants:
   a = [3.26400454] Angstroms, c = [5.33009709] Angstroms, c/a = 1.632993

 Total energy: -2.4239970532271298 eV

 Cohesive energy: -0.6059992633067824 eV/atom

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