Element = Lattice = Model = Element: Mo
Lattice: hcp
Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_004
Computed model cutoff of 8.016549993790727 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: -27.138710
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.7965033114887814, total energy = -27.138710317045902

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: -27.138710
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.7965033081592994, total energy = -27.13871031704596

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: -27.138710
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.796503322198987, total energy = -27.138710317045916

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: -27.138710
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.796503323805525, total energy = -27.138710317046016

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: -27.138710
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.7965033456683193, total energy = -27.138710317045945

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: -27.138710
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.7965033216401953, total energy = -27.138710317045955

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: -27.138710
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.7965033255517486, total energy = -27.13871031704597

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: -27.138710
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.7965033194050193, total energy = -27.138710317045938

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: -27.138710
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.796503311581912, total energy = -27.138710317045884

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: -27.138710
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.7965032860636727, total energy = -27.138710317045906

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: -27.138710
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.7965033020824204, total energy = -27.13871031704595

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: -27.138710
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.796503321826457, total energy = -27.13871031704595

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: -27.138710
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.796503322198987, total energy = -27.138710317045913

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: -27.138710
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.7965033256739837, total energy = -27.13871031704595

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: -27.138710
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.7965033199638127, total energy = -27.138710317045934

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: -27.138710
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.796503344364465, total energy = -27.138710317045962

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: -27.138710
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.796503325551748, total energy = -27.13871031704594

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: -27.138710
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.796503342615324, total energy = -27.138710317045884

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: -27.138710
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.7965033216401936, total energy = -27.138710317045938

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: -27.138710
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.7965033428918096, total energy = -27.13871031704592

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: -27.138710
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.7965033270185797, total energy = -27.138710317045966

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: -27.138710
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.796503328625111, total energy = -27.138710317045906

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: -27.138710
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.7965033194050193, total energy = -27.138710317045923

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: -27.138710
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.796503323601789, total energy = -27.138710317045966

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: -27.138710
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.7965033109299835, total energy = -27.13871031704595

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: -27.138710
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.7965033075743135, total energy = -27.138710317045955

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: -27.138710
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.796503286063669, total energy = -27.13871031704588

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: -27.138710
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.796503310557455, total energy = -27.138710317045973

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: -27.138710
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.7965033439395444, total energy = -27.138710317045938

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: -27.138710
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.796503319777548, total energy = -27.138710317045962

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: -27.138710
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.7965033076703554, total energy = -27.138710317045938

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: -27.138710
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.7965033216401904, total energy = -27.138710317045927

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: -27.138710
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.796503322198987, total energy = -27.138710317045916

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: -27.138710
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.796503305002984, total energy = -27.13871031704592

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: -27.138710
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.796503325551746, total energy = -27.138710317045945

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: -27.138710
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.796503292798299, total energy = -27.138710317045884

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: -27.138710
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.7965033035725315, total energy = -27.138710317045906

Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.796503322722856, total energy = -27.138710317045973

Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.7965033443644596, total energy = -27.138710317045945

Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.7965033309301353, total energy = -27.13871031704596

Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.7965033590793533, total energy = -27.13871031704588

Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.7965033196436666, total energy = -27.13871031704597

Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.796503342615324, total energy = -27.138710317045895

Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.796503355726598, total energy = -27.138710317045913

Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.796503328828833, total energy = -27.13871031704595

Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 2.7965033416403378, total energy = -27.138710317045916

Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.796503359079357, total energy = -27.13871031704588

Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.7965033035725355, total energy = -27.138710317045952

Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.7965033255517464, total energy = -27.138710317045938

Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.796503330231637, total energy = -27.13871031704594

Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.7965033181593664, total energy = -27.138710317045934

Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.7965032951673443, total energy = -27.13871031704587

Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.796503312245477, total energy = -27.13871031704595

Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.796503330644923, total energy = -27.138710317045973

Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.7965033266693218, total energy = -27.138710317045927

Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 2.7965033015323475, total energy = -27.13871031704593

Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -27.138710
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 2.796503303013737, total energy = -27.138710317045927

Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.8125 Angstroms and c = -1.3268069440075547 Angstroms; the model cutoff was estimated to be 8.016549993790727 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
Continuing...


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


Attempting to perform relaxation using initial lattice constant guess of a = [2.79650332] Angstroms and c = 3.6533366439043724 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -27.138711
         Iterations: 76
         Function evaluations: 161
Results for this minimization:
  a = 2.796393389611543, c = 4.5670291419724816, total energy = -27.138711212133376

Attempting to perform relaxation using initial lattice constant guess of a = [2.79650332] Angstroms and c = 3.881670184148396 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -27.138711
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 2.796393391396529, c = 4.567029106922912, total energy = -27.138711212133376

Attempting to perform relaxation using initial lattice constant guess of a = [2.79650332] Angstroms and c = 4.110003724392419 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -27.138711
         Iterations: 73
         Function evaluations: 150
Results for this minimization:
  a = 2.7963934007678715, c = 4.567029113380382, total energy = -27.138711212133348

Attempting to perform relaxation using initial lattice constant guess of a = [2.79650332] Angstroms and c = 4.338337264636443 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -27.138711
         Iterations: 68
         Function evaluations: 143
Results for this minimization:
  a = 2.7963933904806217, c = 4.567029134764549, total energy = -27.13871121213337

Attempting to perform relaxation using initial lattice constant guess of a = [2.79650332] Angstroms and c = 4.5666708048804665 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -27.138711
         Iterations: 70
         Function evaluations: 148
Results for this minimization:
  a = 2.7963933831708716, c = 4.567029097012602, total energy = -27.138711212133423

Attempting to perform relaxation using initial lattice constant guess of a = [2.79650332] Angstroms and c = 4.7950043451244895 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -27.138711
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 2.7963934026754313, c = 4.567029050992234, total energy = -27.13871121213336

Attempting to perform relaxation using initial lattice constant guess of a = [2.79650332] Angstroms and c = 5.0233378853685124 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -27.138711
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 2.7963933555074476, c = 4.567029106362919, total energy = -27.138711212133334

Attempting to perform relaxation using initial lattice constant guess of a = [2.79650332] Angstroms and c = 5.251671425612536 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -27.138711
         Iterations: 79
         Function evaluations: 164
Results for this minimization:
  a = 2.796393401335713, c = 4.567029067009231, total energy = -27.138711212133366

Attempting to perform relaxation using initial lattice constant guess of a = [2.79650332] Angstroms and c = 5.48000496585656 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -27.138711
         Iterations: 74
         Function evaluations: 157
Results for this minimization:
  a = 2.7963933901651137, c = 4.567029152809594, total energy = -27.138711212133348

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

 Final lattice Constants:
   a = 2.7963933831708716 Angstroms, c = 4.567029097012602 Angstroms, c/a = 1.633185

 Total energy: -27.138711212133423 eV

 Cohesive energy: -6.784677803033356 eV/atom

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