Element = Lattice = Model = Element: I
Lattice: hcp
Model: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
Computed model cutoff of 7.326204443871989 Angstroms
Computed isolated atomic energy of 0.0 eV for species I

==============================================================================
==============================================================================
 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:
ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newton_tri.cpp:
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:
ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newton_tri.cpp:
Continuing...


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: -4.423852
         Iterations: 41
         Function evaluations: 85
Results for this minimization:
  a = 5.1761853417847306, total energy = -4.423851941877536

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: -4.423852
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 5.176185337826627, total energy = -4.423851941877535

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: -4.423852
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 5.176185353379704, total energy = -4.423851941877536

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: -4.423852
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 5.176185353769692, total energy = -4.423851941877536

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: -4.423852
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 5.176185330748558, total energy = -4.423851941877534

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: -4.423852
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 5.1761853325297125, total energy = -4.423851941877535

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: -4.423852
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 5.176185345649726, total energy = -4.423851941877536

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: -4.423852
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 5.176185348158473, total energy = -4.423851941877536

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: -4.423852
         Iterations: 39
         Function evaluations: 87
Results for this minimization:
  a = 5.176185321807862, total energy = -4.423851941877533

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: -4.423852
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 5.176185353845352, total energy = -4.423851941877535

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: -4.423852
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 5.1761853417847306, total energy = -4.423851941877536

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: -4.423852
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 5.176185346394782, total energy = -4.423851941877535

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: -4.423852
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 5.17618533782662, total energy = -4.423851941877535

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: -4.423852
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 5.176185337454081, total energy = -4.423851941877535

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: -4.423852
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 5.176185321807867, total energy = -4.423851941877534

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: -4.423852
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 5.176185346208513, total energy = -4.423851941877535

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: -4.423852
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 5.176185353845362, total energy = -4.423851941877535

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: -4.423852
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 5.176185341924434, total energy = -4.423851941877535

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: -4.423852
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 5.176185345742852, total energy = -4.423851941877536

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: -4.423852
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 5.176185353100303, total energy = -4.423851941877535

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: -4.423852
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 5.176185334101319, total energy = -4.423851941877534

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: -4.423852
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 5.176185349654407, total energy = -4.423851941877535

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: -4.423852
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 5.176185345742855, total energy = -4.423851941877536

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: -4.423852
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 5.176185341924427, total energy = -4.423851941877534

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: -4.423852
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 5.176185348158473, total energy = -4.423851941877536

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: -4.423852
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 5.1761853555217385, total energy = -4.423851941877535

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: -4.423852
         Iterations: 35
         Function evaluations: 79
Results for this minimization:
  a = 5.176185321807862, total energy = -4.423851941877534

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: -4.423852
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 5.176185345556587, total energy = -4.423851941877535

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: -4.423852
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 5.176185368001461, total energy = -4.423851941877535

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: -4.423852
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 5.176185342343525, total energy = -4.423851941877535

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: -4.423852
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 5.1761853417847306, total energy = -4.423851941877535

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: -4.423852
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 5.176185312867166, total energy = -4.4238519418775315

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: -4.423852
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 5.176185346394776, total energy = -4.423851941877535

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: -4.423852
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 5.176185348071158, total energy = -4.423851941877535

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: -4.423852
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 5.1761853419244295, total energy = -4.423851941877535

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: -4.423852
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 5.17618534527719, total energy = -4.423851941877535

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: -4.423852
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 5.176185337454079, total energy = -4.423851941877535

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: -4.423852
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 5.176185346022249, total energy = -4.423851941877535

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: -4.423852
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 5.17618532180786, total energy = -4.423851941877534

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: -4.423852
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 5.1761853379197404, total energy = -4.423851941877535

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: -4.423852
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 5.176185346208513, total energy = -4.423851941877535

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: -4.423852
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 5.176185360923409, total energy = -4.423851941877535

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: -4.423852
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 5.176185353845357, total energy = -4.423851941877535

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: -4.423852
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 5.176185346301643, total energy = -4.423851941877535

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: -4.423852
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 5.17618532180786, total energy = -4.423851941877534

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: -4.423852
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 5.17618533782661, total energy = -4.423851941877535

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: -4.423852
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 5.176185341505331, total energy = -4.423851941877535

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: -4.423852
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 5.176185360923409, total energy = -4.423851941877535

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: -4.423852
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 5.176185353100296, total energy = -4.423851941877535

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: -4.423852
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 5.176185367815195, total energy = -4.423851941877535

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


Attempting to perform relaxation using initial lattice constant guess of a = [5.17618534] Angstroms and c = 6.762140214104713 = ([1.30639453] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.375 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [5.17618534] Angstroms and c = 7.184773977486258 = ([1.38804419] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.375 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [5.17618534] Angstroms and c = 7.607407740867803 = ([1.46969385] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.375 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [5.17618534] Angstroms and c = 8.030041504249347 = ([1.5513435] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.375 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [5.17618534] Angstroms and c = 8.452675267630893 = ([1.63299316] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.375 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [5.17618534] Angstroms and c = 8.875309031012439 = ([1.71464282] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.375 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [5.17618534] Angstroms and c = 9.297942794393983 = ([1.79629248] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.375 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [5.17618534] Angstroms and c = 9.720576557775527 = ([1.87794214] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.375 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [5.17618534] Angstroms and c = 10.143210321157072 = ([1.95959179] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.375 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


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

 Final lattice Constants:
   a = [5.17618534] Angstroms, c = [8.45267527] Angstroms, c/a = 1.632993

 Total energy: -4.423851941877536 eV

 Cohesive energy: -1.105962985469384 eV/atom

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