Element = Lattice = Model = Element: Na
Lattice: hcp
Model: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
Computed model cutoff of 6.466243559643659 Angstroms
Computed isolated atomic energy of 0.0 eV for species Na

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

Optimization terminated successfully.
         Current function value: -4.446641
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.8865776449441896, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.8865776360034943, total energy = -4.446640883267069

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: -4.446641
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.8865776516497252, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.886577660590416, total energy = -4.446640883267071

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: -4.446641
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.8865776456892527, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.8865776479244234, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.8865776611492038, total energy = -4.44664088326707

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: -4.446641
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.886577641963963, total energy = -4.44664088326707

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: -4.446641
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.8865776717662825, total energy = -4.446640883267069

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: -4.446641
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.8865776516497137, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.886577650904651, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.8865776620805264, total energy = -4.44664088326707

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: -4.446641
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.8865776505321294, total energy = -4.44664088326707

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: -4.446641
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.886577655747537, total energy = -4.44664088326707

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: -4.446641
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.886577654536814, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.8865776404738455, total energy = -4.44664088326707

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: -4.446641
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.8865776546299458, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.8865776565857253, total energy = -4.44664088326707

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: -4.446641
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.886577651649715, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.886577650532127, total energy = -4.44664088326707

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: -4.446641
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.8865776569582526, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.8865776415914297, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 3.8865776397520673, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.8865776553750035, total energy = -4.44664088326707

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: -4.446641
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.8865776577964435, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.88657767176628, total energy = -4.446640883267069

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: -4.446641
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.8865776514285244, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.8865776449441896, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.8865776499733338, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.8865776544436814, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.886577636003494, total energy = -4.446640883267069

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: -4.446641
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.8865776360034943, total energy = -4.446640883267069

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: -4.446641
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.8865776698570675, total energy = -4.446640883267069

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: -4.446641
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.8865776544436805, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.886577668040992, total energy = -4.44664088326707

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: -4.446641
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.8865776598453494, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.886577658355236, total energy = -4.4466408832670705

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: -4.446641
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.8865776523947675, total energy = -4.446640883267071

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: -4.446641
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.886577640147878, total energy = -4.44664088326707

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: -4.446641
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.8865776494145345, total energy = -4.44664088326707

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: -4.446641
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.8865776466205686, total energy = -4.44664088326707

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: -4.446641
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.8865776360034943, total energy = -4.44664088326707

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: -4.446641
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.8865776432678087, total energy = -4.44664088326707

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: -4.446641
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.8865776552236606, total energy = -4.446640883267072

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.88657766] Angstroms and c = 5.077403787200348 = ([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 = 6.5 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 = [3.88657766] Angstroms and c = 5.39474152390037 = ([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 = 6.5 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 = [3.88657766] Angstroms and c = 5.712079260600392 = ([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 = 6.5 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 = [3.88657766] Angstroms and c = 6.029416997300414 = ([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 = 6.5 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 = [3.88657766] Angstroms and c = 6.346754734000436 = ([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 = 6.5 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 = [3.88657766] Angstroms and c = 6.664092470700458 = ([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 = 6.5 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 = [3.88657766] Angstroms and c = 6.98143020740048 = ([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 = 6.5 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 = [3.88657766] Angstroms and c = 7.2987679441005024 = ([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 = 6.5 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 = [3.88657766] Angstroms and c = 7.6161056808005245 = ([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 = 6.5 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 = [3.88657766] Angstroms, c = [6.34675473] Angstroms, c/a = 1.632993

 Total energy: -4.446640883267072 eV

 Cohesive energy: -1.111660220816768 eV/atom

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