Element = Lattice = Model = Element: Hg
Lattice: hcp
Model: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
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 = 3.264004531688993, total energy = -2.4239970532271258

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 = 3.2640045315027226, total energy = -2.423997053227131

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: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.264004538534209, total energy = -2.4239970532271307

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: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.2640045362990433, total energy = -2.4239970532271284

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: 39
         Function evaluations: 80
Results for this minimization:
  a = 3.264004530385141, total energy = -2.423997053227131

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: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.264004530070817, total energy = -2.42399705322713

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: 42
         Function evaluations: 88
Results for this minimization:
  a = 3.26400453846436, total energy = -2.4239970532271315

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: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.2640045391162857, total energy = -2.4239970532271324

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: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.264004531502727, total energy = -2.4239970532271258

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 = -2.423997053227133

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 = 3.2640045315027235, total energy = -2.4239970532271293

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: 76
Results for this minimization:
  a = 3.2640045437961795, total energy = -2.423997053227129

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: 74
Results for this minimization:
  a = 3.2640045383013785, total energy = -2.4239970532271307

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: 76
Results for this minimization:
  a = 3.2640045376494538, total energy = -2.4239970532271307

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: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.2640045342501276, total energy = -2.423997053227129

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 = -2.423997053227131

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: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.2640045303851375, total energy = -2.4239970532271284

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: 68
Results for this minimization:
  a = 3.264004539232701, total energy = -2.42399705322713

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: 69
Results for this minimization:
  a = 3.2640045408159493, total energy = -2.42399705322713

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: 70
Results for this minimization:
  a = 3.2640045449137682, total energy = -2.423997053227127

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: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.2640045375679625, total energy = -2.4239970532271298

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: 72
Results for this minimization:
  a = 3.2640045494335928, total energy = -2.423997053227124

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 = 3.264004545751959, total energy = -2.423997053227126

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 = -2.42399705322713

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: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.2640045315027235, total energy = -2.4239970532271293

==============================================================================
==============================================================================
 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 = 4.264077677900543 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 75
         Function evaluations: 155
Results for this minimization:
  a = 3.2640045429437308, c = 5.330097067486875, total energy = -2.4239970532271293

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 4.530582532769327 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 3.2640045505622814, c = 5.330097073899259, total energy = -2.423997053227128

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 4.797087387638111 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 3.2640045408847658, c = 5.330097078838941, total energy = -2.4239970532271315

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 5.063592242506895 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 71
         Function evaluations: 147
Results for this minimization:
  a = 3.264004533372457, c = 5.330097101721721, total energy = -2.423997053227131

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 5.330097097375679 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 3.264004544117852, c = 5.330097077773818, total energy = -2.42399705322713

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 5.596601952244463 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 73
         Function evaluations: 156
Results for this minimization:
  a = 3.264004543315255, c = 5.330097090933387, total energy = -2.4239970532271307

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 5.8631068071132475 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 70
         Function evaluations: 152
Results for this minimization:
  a = 3.2640045487687193, c = 5.330097058629793, total energy = -2.4239970532271276

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 6.129611661982032 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 79
         Function evaluations: 163
Results for this minimization:
  a = 3.264004541097158, c = 5.33009707098789, total energy = -2.4239970532271293

Attempting to perform relaxation using initial lattice constant guess of a = [3.26400454] Angstroms and c = 6.396116516850816 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -2.423997
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 3.264004538243511, c = 5.330097113048377, total energy = -2.4239970532271293

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

 Final lattice Constants:
   a = [3.26400454] Angstroms, c = [5.3300971] Angstroms, c/a = 1.632993

 Total energy: -2.423997053227133 eV

 Cohesive energy: -0.6059992633067832 eV/atom

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