Element = Lattice = Model = Element: S
Lattice: hcp
Model: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001
Computed model cutoff of 4.440888906754586 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: -1.667946
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.1892800003290223, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.1892799988912888, total energy = -1.6679457691019688

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: -1.667946
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.18928000330925, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.1892800022848027, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.189279994368557, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.189280002098532, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.1892800003290174, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.18928000330925, total energy = -1.6679457691019688

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: -1.667946
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.189280000142756, total energy = -1.6679457691019688

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: -1.667946
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.189280000235887, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.189280000515282, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.189279996231197, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.18928000330925, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.189280001632871, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.189280003309252, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.1892799987457687, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.189280004426837, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.1892800008063205, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.18928000330925, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.1892800005152813, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.1892800003290174, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.1892800020985295, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.18928000330925, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.1892800042405707, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.1892800029367203, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.189279997162522, total energy = -1.6679457691019686

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: -1.667946
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.1892800002358834, total energy = -1.6679457691019686

Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -1.667946
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.189279998128768, total energy = -1.6679457691019686

Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -1.667946
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.1892799992579945, total energy = -1.6679457691019686

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.18928] Angstroms and c = 4.1664579435454705 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1.667946
         Iterations: 70
         Function evaluations: 150
Results for this minimization:
  a = 3.1892799926699067, c = 5.208072447360009, total energy = -1.6679457691019686

Attempting to perform relaxation using initial lattice constant guess of a = [3.18928] Angstroms and c = 4.426861565017062 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1.667946
         Iterations: 71
         Function evaluations: 150
Results for this minimization:
  a = 3.189280002056452, c = 5.208072420503477, total energy = -1.6679457691019686

Attempting to perform relaxation using initial lattice constant guess of a = [3.18928] Angstroms and c = 4.687265186488654 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1.667946
         Iterations: 71
         Function evaluations: 144
Results for this minimization:
  a = 3.1892799972741486, c = 5.208072415122519, total energy = -1.6679457691019686

Attempting to perform relaxation using initial lattice constant guess of a = [3.18928] Angstroms and c = 4.9476688079602456 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1.667946
         Iterations: 66
         Function evaluations: 143
Results for this minimization:
  a = 3.189279999791691, c = 5.208072438909907, total energy = -1.6679457691019686

Attempting to perform relaxation using initial lattice constant guess of a = [3.18928] Angstroms and c = 5.208072429431837 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1.667946
         Iterations: 63
         Function evaluations: 134
Results for this minimization:
  a = 3.1892800028060337, c = 5.208072425791551, total energy = -1.6679457691019686

Attempting to perform relaxation using initial lattice constant guess of a = [3.18928] Angstroms and c = 5.468476050903429 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1.667946
         Iterations: 69
         Function evaluations: 142
Results for this minimization:
  a = 3.1892799942352736, c = 5.208072432185142, total energy = -1.6679457691019686

Attempting to perform relaxation using initial lattice constant guess of a = [3.18928] Angstroms and c = 5.728879672375021 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1.667946
         Iterations: 68
         Function evaluations: 145
Results for this minimization:
  a = 3.1892800039463967, c = 5.208072429723986, total energy = -1.6679457691019686

Attempting to perform relaxation using initial lattice constant guess of a = [3.18928] Angstroms and c = 5.989283293846612 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1.667946
         Iterations: 74
         Function evaluations: 157
Results for this minimization:
  a = 3.189279999096537, c = 5.208072429891784, total energy = -1.6679457691019686

Attempting to perform relaxation using initial lattice constant guess of a = [3.18928] Angstroms and c = 6.249686915318204 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1.667946
         Iterations: 74
         Function evaluations: 157
Results for this minimization:
  a = 3.189280000994086, c = 5.208072440271871, total energy = -1.6679457691019686

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

 Final lattice Constants:
   a = [3.18928] Angstroms, c = [5.20807243] Angstroms, c/a = 1.632993

 Total energy: -1.6679457691019688 eV

 Cohesive energy: -0.4169864422754922 eV/atom

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