Element = Lattice = Model = Element: Lu
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 13.327800003588214 Angstroms
Computed isolated atomic energy of 0.0 eV for species Lu

==============================================================================
==============================================================================
 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))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms
Exception message:
Attempted to evaluate energy at a = 1.0 Angstroms and c = 1.632993161855452 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 1.125 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 = 1.125 Angstroms
Exception message:
Attempted to evaluate energy at a = 1.125 Angstroms and c = 1.8371173070873836 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 1.25 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 = 1.25 Angstroms
Exception message:
Attempted to evaluate energy at a = 1.25 Angstroms and c = 2.041241452319315 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


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: -47.735782
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.637409108644361, total energy = -47.735781631725274

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: -47.735782
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.637409090995794, total energy = -47.73578163172505

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: -47.735782
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.6374091057572544, total energy = -47.7357816317254

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: -47.735782
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.6374091236153614, total energy = -47.735781631725224

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: -47.735782
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.637409135699272, total energy = -47.735781631725075

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: -47.735782
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.637409090809528, total energy = -47.73578163172515

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: -47.735782
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.637409120053054, total energy = -47.73578163172508

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: -47.735782
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.637409090995789, total energy = -47.735781631725075

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: -47.735782
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.637409118321372, total energy = -47.73578163172517

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: -47.735782
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.6374090928584337, total energy = -47.735781631725175

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: -47.735782
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.6374091348610844, total energy = -47.7357816317252

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: -47.735782
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.6374091409146807, total energy = -47.73578163172501

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: -47.735782
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.637409098178614, total energy = -47.73578163172523

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: -47.735782
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.6374090909957895, total energy = -47.73578163172508

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: -47.735782
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.637409135553753, total energy = -47.73578163172515

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: -47.735782
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.6374091057572526, total energy = -47.73578163172535

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: -47.735782
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.637409137934446, total energy = -47.73578163172505

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: -47.735782
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.6374091236153623, total energy = -47.73578163172525

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: -47.735782
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 3.6374090667057315, total energy = -47.73578163172497

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: -47.735782
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.63740909693297, total energy = -47.7357816317252

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: -47.735782
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 3.63740911539644, total energy = -47.735781631725196

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: -47.735782
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.6374090909957877, total energy = -47.735781631725125

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: -47.735782
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.637409093693714, total energy = -47.73578163172516

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: -47.735782
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.6374091200530514, total energy = -47.73578163172516

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: -47.735782
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.6374090937897563, total energy = -47.735781631725104

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: -47.735782
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.637409087643025, total energy = -47.7357816317251

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: -47.735782
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.637409091508016, total energy = -47.73578163172527

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: -47.735782
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.637409118376673, total energy = -47.73578163172517

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: -47.735782
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.6374091038655005, total energy = -47.73578163172518

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: -47.735782
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.6374090928584337, total energy = -47.73578163172515

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: -47.735782
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.6374091182486126, total energy = -47.73578163172501

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: -47.735782
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.637409134861081, total energy = -47.73578163172519

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: -47.735782
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.6374091140925895, total energy = -47.73578163172524

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: -47.735782
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.6374091413628746, total energy = -47.7357816317251

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: -47.735782
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.6374090742319822, total energy = -47.735781631725175

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: -47.735782
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.637409090145952, total energy = -47.735781631725175

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: -47.735782
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.6374091024510546, total energy = -47.73578163172516

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: -47.735782
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.6374090909957824, total energy = -47.73578163172513

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: -47.735782
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.6374091002275213, total energy = -47.73578163172516

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: -47.735782
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.637409135553753, total energy = -47.73578163172514

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: -47.735782
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.637409120053052, total energy = -47.73578163172517

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: -47.735782
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.6374090712517457, total energy = -47.73578163172496

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: -47.735782
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.637409123033279, total energy = -47.73578163172503

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: -47.735782
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.6374091379344424, total energy = -47.73578163172505

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: -47.735782
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.637409137969371, total energy = -47.73578163172507

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: -47.735782
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.6374091236153596, total energy = -47.735781631725175

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: -47.735782
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.637409118376667, total energy = -47.735781631725146

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: -47.735782
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.6374090668745267, total energy = -47.73578163172498

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: -47.735782
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.637409099034263, total energy = -47.735781631725004

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: -47.735782
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.637409135699272, total energy = -47.73578163172509

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: -47.735782
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.6374091183766764, total energy = -47.73578163172522

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: -47.735782
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.6374091153964283, total energy = -47.735781631725224

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: -47.735782
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.637409109435967, total energy = -47.73578163172538

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: -47.735782
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.637409090995784, total energy = -47.73578163172514

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

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.637409100025252, total energy = -47.73578163172526

Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.637409088027202, total energy = -47.73578163172519

Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.6374090761877467, total energy = -47.735781631725104

Attempting to perform relaxation using initial lattice constant guess of a = 8.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.6374091202509504, total energy = -47.73578163172521

Attempting to perform relaxation using initial lattice constant guess of a = 8.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.637409086665135, total energy = -47.73578163172521

Attempting to perform relaxation using initial lattice constant guess of a = 8.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.6374090937897563, total energy = -47.73578163172506

Attempting to perform relaxation using initial lattice constant guess of a = 8.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.63740909515473, total energy = -47.73578163172511

Attempting to perform relaxation using initial lattice constant guess of a = 9.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.6374090909957757, total energy = -47.73578163172513

Attempting to perform relaxation using initial lattice constant guess of a = 9.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.6374090952798643, total energy = -47.73578163172498

Attempting to perform relaxation using initial lattice constant guess of a = 9.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.6374090915080126, total energy = -47.73578163172513

Attempting to perform relaxation using initial lattice constant guess of a = 9.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.637409135699272, total energy = -47.735781631725075

Attempting to perform relaxation using initial lattice constant guess of a = 9.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.6374091183766764, total energy = -47.73578163172522

Attempting to perform relaxation using initial lattice constant guess of a = 9.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.6374091365927463, total energy = -47.735781631725004

Attempting to perform relaxation using initial lattice constant guess of a = 9.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.6374091038654934, total energy = -47.7357816317252

Attempting to perform relaxation using initial lattice constant guess of a = 9.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.6374090894882056, total energy = -47.735781631725075

Attempting to perform relaxation using initial lattice constant guess of a = 10.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 42
         Function evaluations: 91
Results for this minimization:
  a = 3.6374090928584337, total energy = -47.73578163172511

Attempting to perform relaxation using initial lattice constant guess of a = 10.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 41
         Function evaluations: 90
Results for this minimization:
  a = 3.6374090857571035, total energy = -47.735781631725224

Attempting to perform relaxation using initial lattice constant guess of a = 10.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.6374090966506483, total energy = -47.735781631725

Attempting to perform relaxation using initial lattice constant guess of a = 10.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 44
         Function evaluations: 95
Results for this minimization:
  a = 3.637409135755289, total energy = -47.735781631725125

Attempting to perform relaxation using initial lattice constant guess of a = 10.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 41
         Function evaluations: 85
Results for this minimization:
  a = 3.6374091348610773, total energy = -47.735781631725196

Attempting to perform relaxation using initial lattice constant guess of a = 10.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.637409102761012, total energy = -47.73578163172512

Attempting to perform relaxation using initial lattice constant guess of a = 10.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.637409114092593, total energy = -47.735781631725246

Attempting to perform relaxation using initial lattice constant guess of a = 10.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.6374090963305066, total energy = -47.735781631725104

Attempting to perform relaxation using initial lattice constant guess of a = 11.0 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 = 11.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1000000000000156 Angstroms and c = -1.7962924780410228 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 11.125 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 = 11.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1125000000000078 Angstroms and c = -1.816704892564203 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 11.25 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 = 11.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.125 Angstroms and c = -1.8371173070873836 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 11.375 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 = 11.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1374999999999922 Angstroms and c = -1.857529721610564 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 11.5 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 = 11.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1500000000000234 Angstroms and c = -1.8779421361338082 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 11.625 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 = 11.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1625000000000156 Angstroms and c = -1.8983545506569885 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 11.75 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 = 11.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1750000000000078 Angstroms and c = -1.9187669651801689 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 11.875 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 = 11.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1875 Angstroms and c = -1.9391793797033494 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 12.0 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 = 12.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2000000000000313 Angstroms and c = -1.9595917942265935 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 12.125 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 = 12.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2125000000000057 Angstroms and c = -1.980004208749745 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 12.25 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 = 12.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2250000000000156 Angstroms and c = -2.000416623272954 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 12.375 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 = 12.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2375000000000256 Angstroms and c = -2.0208290377961635 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 12.5 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 = 12.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.25 Angstroms and c = -2.041241452319315 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 12.625 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 = 12.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2625000000000313 Angstroms and c = -2.0616538668425592 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 12.75 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 = 12.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2750000000000057 Angstroms and c = -2.0820662813657105 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 12.875 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 = 12.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2875000000000156 Angstroms and c = -2.10247869588892 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 13.0 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 = 13.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3000000000000256 Angstroms and c = -2.1228911104121293 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 13.125 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 = 13.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3125 Angstroms and c = -2.143303524935281 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 13.25 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 = 13.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3250000000000313 Angstroms and c = -2.163715939458525 Angstroms; the model cutoff was estimated to be 13.327800003588214 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...


Attempting to perform relaxation using initial lattice constant guess of a = 13.375 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 = 13.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3375000000000057 Angstroms and c = -2.1841283539816763 Angstroms; the model cutoff was estimated to be 13.327800003588214 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 = [3.63740911] Angstroms and c = 4.751891357257882 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 72
         Function evaluations: 158
Results for this minimization:
  a = 3.6373849477574254, c = 5.9399431368541205, total energy = -47.735781713957934

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740911] Angstroms and c = 5.048884567086499 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 71
         Function evaluations: 157
Results for this minimization:
  a = 3.6373849125017843, c = 5.939943137557066, total energy = -47.73578171395798

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740911] Angstroms and c = 5.345877776915116 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 3.6373848972924985, c = 5.939943216148368, total energy = -47.73578171395798

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740911] Angstroms and c = 5.642870986743733 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 73
         Function evaluations: 157
Results for this minimization:
  a = 3.6373849266817677, c = 5.939943248646361, total energy = -47.73578171395786

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740911] Angstroms and c = 5.93986419657235 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 70
         Function evaluations: 145
Results for this minimization:
  a = 3.637384891833915, c = 5.939943205105497, total energy = -47.735781713958076

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740911] Angstroms and c = 6.236857406400968 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 3.6373848942441143, c = 5.939943095356641, total energy = -47.73578171395779

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740911] Angstroms and c = 6.533850616229585 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 67
         Function evaluations: 147
Results for this minimization:
  a = 3.6373848857740145, c = 5.939943204373227, total energy = -47.735781713958026

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740911] Angstroms and c = 6.830843826058202 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 70
         Function evaluations: 154
Results for this minimization:
  a = 3.6373849629226895, c = 5.939943081368694, total energy = -47.735781713957834

Attempting to perform relaxation using initial lattice constant guess of a = [3.63740911] Angstroms and c = 7.127837035886819 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -47.735782
         Iterations: 74
         Function evaluations: 158
Results for this minimization:
  a = 3.6373849295642966, c = 5.939943096539842, total energy = -47.73578171395792

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

 Final lattice Constants:
   a = 3.637384891833915 Angstroms, c = 5.939943205105497 Angstroms, c/a = 1.633026

 Total energy: -47.735781713958076 eV

 Cohesive energy: -11.933945428489519 eV/atom

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