Element = Lattice = Model = Element: Co
Lattice: hcp
Model: Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_000
Computed model cutoff of 6.301059964485503 Angstroms
Computed isolated atomic energy of -0.01713608898 eV for species Co

==============================================================================
==============================================================================
 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: -1375.946663
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 1.4830338016152393, total energy = -1375.9466634130947

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: -1375.946663
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 1.4830338032450527, total energy = -1375.9466634131056

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: -1375.946663
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 1.483033800497651, total energy = -1375.9466634131052

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: -1375.946663
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 1.483033799286932, total energy = -1375.9466634131006

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: -1375.946663
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 1.4830337997525926, total energy = -1375.9466634131027

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: -1375.946663
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 1.4830337989900728, total energy = -1375.9466634130915

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: -1375.946663
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 1.4830337991006668, total energy = -1375.9466634131109

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: -1375.946663
         Iterations: 35
         Function evaluations: 72
Results for this minimization:
  a = 1.4830338000319898, total energy = -1375.946663413095

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: -17.484128
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5068759918212913, total energy = -17.4841278032697

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: -17.484128
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5068760063499207, total energy = -17.484127803269697

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: -17.484128
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.5068759896792483, total energy = -17.484127803269697

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: -17.484128
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.506875990936533, total energy = -17.48412780326972

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: -17.484128
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.5068759843707085, total energy = -17.484127803269704

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: -17.484128
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.506875990919071, total energy = -17.4841278032697

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: -17.484128
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.506876019155606, total energy = -17.48412780326968

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: -17.484128
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.5068759947083876, total energy = -17.484127803269704

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: -17.484128
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.5068759979214517, total energy = -17.484127803269725

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: -17.484128
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5068759836722165, total energy = -17.484127803269708

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: -17.484128
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.506876010145061, total energy = -17.484127803269686

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: -1375.946663
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 1.4830338017782174, total energy = -1375.9466634131034

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: -1375.946663
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 1.4830337991006664, total energy = -1375.946663413111

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: -1375.946663
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 1.4830337997525889, total energy = -1375.9466634131024

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: -17.484128
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5068759843707085, total energy = -17.484127803269704

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: -17.484128
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.506875993119316, total energy = -17.48412780326971

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: -17.484128
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.506875997595489, total energy = -17.484127803269704

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: -17.484128
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.506875983811917, total energy = -17.484127803269697

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: -17.484128
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.506875969143581, total energy = -17.484127803269665

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: -17.484128
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5068759894929826, total energy = -17.484127803269708

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: -17.484128
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5068759921938137, total energy = -17.484127803269704

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: -17.484128
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5068759741334343, total energy = -17.48412780326969

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: -17.484128
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.5068759904941564, total energy = -17.484127803269715

Attempting to perform relaxation using initial lattice constant guess of a = 4.875 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 = 4.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.4875000000000078 Angstroms and c = -0.7960841664045456 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 5.0 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 = 5.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.5 Angstroms and c = -0.816496580927726 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 5.125 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 = 5.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.5125000000000117 Angstroms and c = -0.8369089954509383 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 5.25 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 = 5.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.5250000000000039 Angstroms and c = -0.8573214099741188 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 5.375 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 = 5.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.5374999999999961 Angstroms and c = -0.8777338244972991 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 5.5 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 = 5.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.5500000000000078 Angstroms and c = -0.8981462390205114 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 5.625 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 = 5.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.5625 Angstroms and c = -0.9185586535436918 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 5.75 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 = 5.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.5750000000000117 Angstroms and c = -0.9389710680669041 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 5.875 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 = 5.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.5875000000000039 Angstroms and c = -0.9593834825900844 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 6.0 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 = 6.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.6000000000000156 Angstroms and c = -0.9797958971132967 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 6.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -17.484128
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.506875993730496, total energy = -17.4841278032697

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: -17.484128
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.5068759825080633, total energy = -17.484127803269697

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: -17.484128
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 2.506876004840885, total energy = -17.484127803269708

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


Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 1.9374272421855205 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1375.949980
         Iterations: 80
         Function evaluations: 166
Results for this minimization:
  a = 1.4840030385920437, c = 2.418639817486099, total energy = -1375.9499800462286

Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.0585164448221156 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1375.949980
         Iterations: 96
         Function evaluations: 189
Results for this minimization:
  a = 1.484003040165788, c = 2.4186398028713, total energy = -1375.9499800462233

Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.1796056474587107 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1375.949980
         Iterations: 74
         Function evaluations: 156
Results for this minimization:
  a = 1.4840030452000192, c = 2.418639802334538, total energy = -1375.9499800462304

Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.3006948500953057 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1375.949980
         Iterations: 74
         Function evaluations: 156
Results for this minimization:
  a = 1.484003044921895, c = 2.4186398033812067, total energy = -1375.9499800462243

Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.421784052731901 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1375.949980
         Iterations: 70
         Function evaluations: 145
Results for this minimization:
  a = 1.4840030269911415, c = 2.4186398711536086, total energy = -1375.9499800462258

Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.542873255368496 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1375.949980
         Iterations: 76
         Function evaluations: 163
Results for this minimization:
  a = 1.4840030396912032, c = 2.4186398288007824, total energy = -1375.9499800462277

Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.663962458005091 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1375.949980
         Iterations: 86
         Function evaluations: 172
Results for this minimization:
  a = 1.4840030340601862, c = 2.4186398179311777, total energy = -1375.9499800462288

Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.785051660641686 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1375.949980
         Iterations: 83
         Function evaluations: 179
Results for this minimization:
  a = 1.4840030530568136, c = 2.4186397635799786, total energy = -1375.9499800462177

Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.906140863278281 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -1375.949980
         Iterations: 81
         Function evaluations: 170
Results for this minimization:
  a = 1.4840030335520744, c = 2.418639835623547, total energy = -1375.9499800462338

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

 Final lattice Constants:
   a = 1.4840030335520744 Angstroms, c = 2.418639835623547 Angstroms, c/a = 1.629808

 Total energy: -1375.9499800462338 eV

 Cohesive energy: -343.98749501155845 eV/atom

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