Element = Lattice = Model = Element: Mo
Lattice: hcp
Model: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001
Computed model cutoff of 5.470332553237687 Angstroms
Computed isolated atomic energy of 0.0 eV for species Mo

==============================================================================
==============================================================================
 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: -33.400836
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.3942577272653613, total energy = -33.40083574789158

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: -33.400836
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.394257716834545, total energy = -33.40083574789159

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: -33.400836
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.3942577401176095, total energy = -33.40083574789157

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: -33.400836
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.3942577230278443, total energy = -33.40083574789158

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: -33.400836
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.3942577391862896, total energy = -33.400835747891584

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: -33.400836
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.3942577304784227, total energy = -33.400835747891584

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: -33.400836
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.3942577246343717, total energy = -33.40083574789159

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: -33.400836
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.394257716834545, total energy = -33.4008357478916

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: -33.400836
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.3942577272653596, total energy = -33.40083574789157

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: -33.400836
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.394257723027841, total energy = -33.400835747891584

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: -33.400836
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.3942577135865575, total energy = -33.40083574789157

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: -33.400836
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.3942577149718995, total energy = -33.40083574789157

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: -33.400836
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 2.3942577150301076, total energy = -33.40083574789158

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: -33.400836
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.394257698394358, total energy = -33.4008357478915

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: -33.400836
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.39425772302784, total energy = -33.40083574789155

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: -33.400836
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.394257731549441, total energy = -33.40083574789159

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: -33.400836
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.3942577324807632, total energy = -33.40083574789157

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: -33.400836
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.394257733685663, total energy = -33.40083574789156

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: -33.400836
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.394257722608744, total energy = -33.40083574789156

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: -33.400836
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.3942577235400657, total energy = -33.40083574789156

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: -33.400836
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.3942577251233157, total energy = -33.4008357478916

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: -33.400836
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.3942577365029116, total energy = -33.40083574789155

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: -33.400836
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.394257716834545, total energy = -33.40083574789157

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: -33.400836
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 2.3942577403155116, total energy = -33.400835747891556

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: -33.400836
         Iterations: 37
         Function evaluations: 76
Results for this minimization:
  a = 2.3942577198147763, total energy = -33.40083574789158

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: -33.400836
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.394257729686798, total energy = -33.40083574789157

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: -33.400836
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.3942577317357037, total energy = -33.40083574789158

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: -33.400836
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.3942577338020783, total energy = -33.40083574789157

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: -33.400836
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.3942577201873005, total energy = -33.40083574789157

Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -33.400836
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.3942577298803354, total energy = -33.400835747891584

Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -33.400836
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.394257722049953, total energy = -33.40083574789158

Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -33.400836
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.394257719279263, total energy = -33.40083574789157

Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -33.400836
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.394257716834545, total energy = -33.400835747891605

Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -33.400836
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.3942577268986445, total energy = -33.40083574789158

Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -33.400836
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.3942577340872937, total energy = -33.40083574789158

Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -33.400836
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.3942577223293497, total energy = -33.400835747891584

Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -33.400836
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.3942577317357023, total energy = -33.40083574789155

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.39425772] Angstroms and c = 3.127845183448368 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -33.523740
         Iterations: 73
         Function evaluations: 149
Results for this minimization:
  a = 2.4341483946059785, c = 3.7942196576878793, total energy = -33.52373966390324

Attempting to perform relaxation using initial lattice constant guess of a = [2.39425772] Angstroms and c = 3.3233355074138906 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -33.523740
         Iterations: 71
         Function evaluations: 149
Results for this minimization:
  a = 2.434148398404515, c = 3.7942196199217992, total energy = -33.523739663903264

Attempting to perform relaxation using initial lattice constant guess of a = [2.39425772] Angstroms and c = 3.5188258313794134 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -33.523740
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 2.43414837450769, c = 3.7942196261057783, total energy = -33.523739663903264

Attempting to perform relaxation using initial lattice constant guess of a = [2.39425772] Angstroms and c = 3.714316155344936 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -33.523740
         Iterations: 66
         Function evaluations: 141
Results for this minimization:
  a = 2.434148386722837, c = 3.7942196554919727, total energy = -33.52373966390328

Attempting to perform relaxation using initial lattice constant guess of a = [2.39425772] Angstroms and c = 3.909806479310459 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -33.523740
         Iterations: 68
         Function evaluations: 146
Results for this minimization:
  a = 2.43414840489546, c = 3.794219627430941, total energy = -33.52373966390327

Attempting to perform relaxation using initial lattice constant guess of a = [2.39425772] Angstroms and c = 4.105296803275982 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -33.523740
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 2.434148404335758, c = 3.794219633744115, total energy = -33.52373966390327

Attempting to perform relaxation using initial lattice constant guess of a = [2.39425772] Angstroms and c = 4.300787127241504 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -33.523740
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 2.4341484020773727, c = 3.7942196509521042, total energy = -33.52373966390326

Attempting to perform relaxation using initial lattice constant guess of a = [2.39425772] Angstroms and c = 4.496277451207027 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -33.523740
         Iterations: 68
         Function evaluations: 143
Results for this minimization:
  a = 2.434148390670069, c = 3.7942195975222033, total energy = -33.52373966390325

Attempting to perform relaxation using initial lattice constant guess of a = [2.39425772] Angstroms and c = 4.691767775172551 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -33.523740
         Iterations: 70
         Function evaluations: 151
Results for this minimization:
  a = 2.434148403640391, c = 3.794219613235227, total energy = -33.52373966390326

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

 Final lattice Constants:
   a = 2.434148386722837 Angstroms, c = 3.7942196554919727 Angstroms, c/a = 1.558746

 Total energy: -33.52373966390328 eV

 Cohesive energy: -8.38093491597582 eV/atom

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