Element = Lattice = Model = Element: F
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 4.06249999292199 Angstroms
Computed isolated atomic energy of 0.0 eV for species F

==============================================================================
==============================================================================
 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: -53.490499
         Iterations: 31
         Function evaluations: 64
Results for this minimization:
  a = 1.1087244169786572, total energy = -53.49049912114799

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: -53.490499
         Iterations: 31
         Function evaluations: 67
Results for this minimization:
  a = 1.1087244328111412, total energy = -53.49049912114775

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: -53.490499
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 1.1087244302034378, total energy = -53.490499121147884

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: -53.490499
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 1.1087244264490432, total energy = -53.49049912114825

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: -53.490499
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 1.1087244316935532, total energy = -53.49049912114793

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: -53.490499
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 1.108724416187032, total energy = -53.49049912114781

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: -53.490499
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 1.1087244323687624, total energy = -53.49049912114817

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: -53.490499
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 1.108724435325712, total energy = -53.49049912114819

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: -53.490499
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 1.1087244153022757, total energy = -53.490499121147806

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: -53.490499
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 1.1087244269903733, total energy = -53.4904991211481

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: -53.490499
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 1.1087244328111385, total energy = -53.490499121147785

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: -53.490499
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 1.1087244278285662, total energy = -53.490499121147735

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: -53.490499
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 1.1087244298541918, total energy = -53.490499121148204

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: -53.490499
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 1.1087244325317434, total energy = -53.49049912114787

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: -53.490499
         Iterations: 39
         Function evaluations: 80
Results for this minimization:
  a = 1.1087244264490415, total energy = -53.490499121148176

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: -53.490499
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 1.1087244246969892, total energy = -53.49049912114806

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: -53.490499
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 1.1087244263850111, total energy = -53.49049912114802

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: -53.490499
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 1.108724435325712, total energy = -53.49049912114815

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: -53.490499
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 1.1087244192138277, total energy = -53.49049912114798

Attempting to perform relaxation using initial lattice constant guess of a = 3.375 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 = 3.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.3375000000000039 Angstroms and c = -0.5511351921262214 Angstroms; the model cutoff was estimated to be 4.06249999292199 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 = 3.5 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 = 3.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.3500000000000014 Angstroms and c = -0.5715476066494105 Angstroms; the model cutoff was estimated to be 4.06249999292199 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 = 3.625 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 = 3.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.3625000000000078 Angstroms and c = -0.5919600211726141 Angstroms; the model cutoff was estimated to be 4.06249999292199 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 = 3.75 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 = 3.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.375 Angstroms and c = -0.6123724356957945 Angstroms; the model cutoff was estimated to be 4.06249999292199 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 = 3.875 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 = 3.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.3875000000000117 Angstroms and c = -0.6327848502190068 Angstroms; the model cutoff was estimated to be 4.06249999292199 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 = 4.0 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 = 4.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.4000000000000039 Angstroms and c = -0.6531972647421872 Angstroms; the model cutoff was estimated to be 4.06249999292199 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 = 4.125 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 = 4.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.4124999999999961 Angstroms and c = -0.6736096792653676 Angstroms; the model cutoff was estimated to be 4.06249999292199 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 = [1.10872443] Angstroms and c = 1.4484315254187168 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -53.490499
         Iterations: 66
         Function evaluations: 140
Results for this minimization:
  a = 1.1087170503310482, c = 1.810563487206763, total energy = -53.490499213294214

Attempting to perform relaxation using initial lattice constant guess of a = [1.10872443] Angstroms and c = 1.5389584957573865 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -53.490499
         Iterations: 70
         Function evaluations: 152
Results for this minimization:
  a = 1.1087170660760344, c = 1.8105634543948705, total energy = -53.490499213294186

Attempting to perform relaxation using initial lattice constant guess of a = [1.10872443] Angstroms and c = 1.6294854660960563 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -53.490499
         Iterations: 72
         Function evaluations: 149
Results for this minimization:
  a = 1.108717050009087, c = 1.8105635043832211, total energy = -53.490499213294335

Attempting to perform relaxation using initial lattice constant guess of a = [1.10872443] Angstroms and c = 1.720012436434726 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -53.490499
         Iterations: 69
         Function evaluations: 145
Results for this minimization:
  a = 1.1087170611703616, c = 1.8105634387883067, total energy = -53.490499213294065

Attempting to perform relaxation using initial lattice constant guess of a = [1.10872443] Angstroms and c = 1.8105394067733958 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -53.490499
         Iterations: 62
         Function evaluations: 137
Results for this minimization:
  a = 1.1087170550238992, c = 1.8105634668758666, total energy = -53.49049921329423

Attempting to perform relaxation using initial lattice constant guess of a = [1.10872443] Angstroms and c = 1.9010663771120655 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -53.490499
         Iterations: 75
         Function evaluations: 150
Results for this minimization:
  a = 1.108717054976573, c = 1.810563484709848, total energy = -53.49049921329444

Attempting to perform relaxation using initial lattice constant guess of a = [1.10872443] Angstroms and c = 1.9915933474507352 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -53.490499
         Iterations: 68
         Function evaluations: 145
Results for this minimization:
  a = 1.108717052181738, c = 1.8105634763507517, total energy = -53.49049921329422

Attempting to perform relaxation using initial lattice constant guess of a = [1.10872443] Angstroms and c = 2.082120317789405 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -53.490499
         Iterations: 79
         Function evaluations: 168
Results for this minimization:
  a = 1.1087170538301696, c = 1.8105634862787034, total energy = -53.49049921329423

Attempting to perform relaxation using initial lattice constant guess of a = [1.10872443] Angstroms and c = 2.1726472881280747 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -53.490499
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 1.1087170690778732, c = 1.8105634785733504, total energy = -53.49049921329413

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

 Final lattice Constants:
   a = 1.108717054976573 Angstroms, c = 1.810563484709848 Angstroms, c/a = 1.633026

 Total energy: -53.49049921329444 eV

 Cohesive energy: -13.37262480332361 eV/atom

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