Element = Lattice = Model = Element: Li
Lattice: hcp
Model: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
Computed model cutoff of 6.049963465482039 Angstroms
Computed isolated atomic energy of 0.0 eV for species Li

==============================================================================
==============================================================================
 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: -6.621397
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.432935131445993, total energy = -6.621396812046829

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: -6.621397
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.4329351299093105, total energy = -6.621396812046828

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: -6.621397
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.4329351195483557, total energy = -6.621396812046827

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: -6.621397
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.4329351247754003, total energy = -6.621396812046825

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: -6.621397
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.432935136184099, total energy = -6.62139681204683

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: -6.621397
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.4329351514577855, total energy = -6.621396812046826

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: -6.621397
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.43293514510151, total energy = -6.621396812046828

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: -6.621397
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.432935152947906, total energy = -6.621396812046826

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: -6.621397
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.432935134880247, total energy = -6.621396812046829

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: -6.621397
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.432935148105026, total energy = -6.621396812046827

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: -6.621397
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.4329351523774663, total energy = -6.621396812046827

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: -6.621397
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.4329351633787155, total energy = -6.621396812046824

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: -6.621397
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.4329351475462335, total energy = -6.621396812046828

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: -6.621397
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.4329351214692014, total energy = -6.621396812046828

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: -6.621397
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.4329351252206837, total energy = -6.62139681204683

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: -6.621397
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 3.4329351244959994, total energy = -6.621396812046826

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: -6.621397
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.432935136370361, total energy = -6.621396812046828

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: -6.621397
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.432935126498341, total energy = -6.621396812046829

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: -6.621397
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.4329351413995033, total energy = -6.621396812046828

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: -6.621397
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 3.4329351446125647, total energy = -6.6213968120468305

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: -6.621397
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.432935158145846, total energy = -6.621396812046826

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: -6.621397
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.432935144403018, total energy = -6.621396812046829

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: -6.621397
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.432935149967669, total energy = -6.621396812046828

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: -6.621397
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.4329351529479024, total energy = -6.621396812046825

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: -6.621397
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.4329351112246522, total energy = -6.621396812046823

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: -6.621397
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.4329351412132367, total energy = -6.621396812046826

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: -6.621397
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.432935134303989, total energy = -6.621396812046828

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: -6.621397
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.4329351398278938, total energy = -6.621396812046829

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: -6.621397
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.4329351271735495, total energy = -6.621396812046828

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: -6.621397
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.432935151271523, total energy = -6.621396812046826

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: -6.621397
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.432935129525138, total energy = -6.621396812046829

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: -6.621397
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.4329351279884577, total energy = -6.621396812046828

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: -6.621397
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.432935159699988, total energy = -6.621396812046824

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: -6.621397
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.43293515194673, total energy = -6.621396812046828

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: -6.621397
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.432935126498342, total energy = -6.621396812046829

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: -6.621397
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.432935129664835, total energy = -6.621396812046827

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: -6.621397
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.4329351488122484, total energy = -6.621396812046829

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: -6.621397
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.432935123413331, total energy = -6.621396812046827

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: -6.621397
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.43293514526449, total energy = -6.621396812046829

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: -6.621397
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.4329351244959923, total energy = -6.621396812046828

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: -6.621397
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.432935126684603, total energy = -6.621396812046828

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.43293514] Angstroms and c = 4.484767692996461 = ([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 = 6.125 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 = [3.43293514] Angstroms and c = 4.765065673808739 = ([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 = 6.125 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 = [3.43293514] Angstroms and c = 5.045363654621018 = ([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 = 6.125 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 = [3.43293514] Angstroms and c = 5.325661635433296 = ([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 = 6.125 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 = [3.43293514] Angstroms and c = 5.605959616245575 = ([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 = 6.125 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 = [3.43293514] Angstroms and c = 5.8862575970578535 = ([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 = 6.125 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 = [3.43293514] Angstroms and c = 6.166555577870132 = ([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 = 6.125 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 = [3.43293514] Angstroms and c = 6.4468535586824105 = ([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 = 6.125 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 = [3.43293514] Angstroms and c = 6.727151539494689 = ([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 = 6.125 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 = [3.43293514] Angstroms, c = [5.60595962] Angstroms, c/a = 1.632993

 Total energy: -6.6213968120468305 eV

 Cohesive energy: -1.6553492030117076 eV/atom

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