Element = Lattice = Model = Element: Cl
Lattice: hcp
Model: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
Computed model cutoff of 6.569604319930108 Angstroms
Computed isolated atomic energy of 0.0 eV for species Cl

==============================================================================
==============================================================================
 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: -5.026508
         Iterations: 41
         Function evaluations: 90
Results for this minimization:
  a = 4.714163607358932, total energy = -5.026508185792265

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: -5.026508
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 4.714163601398468, total energy = -5.026508185792265

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: -5.026508
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 4.714163596928135, total energy = -5.026508185792265

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: -5.026508
         Iterations: 41
         Function evaluations: 90
Results for this minimization:
  a = 4.714163589477547, total energy = -5.026508185792265

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: -5.026508
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 4.71416360586882, total energy = -5.026508185792265

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: -5.026508
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 4.714163595438005, total energy = -5.026508185792265

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: -5.026508
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 4.714163593947887, total energy = -5.026508185792265

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: -5.026508
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 4.714163589477545, total energy = -5.026508185792265

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: -5.026508
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.714163599163296, total energy = -5.026508185792265

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: -5.026508
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 4.714163607358932, total energy = -5.026508185792265

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: -5.026508
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 4.714163598418231, total energy = -5.026508185792265

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: -5.026508
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 4.714163601398468, total energy = -5.026508185792265

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: -5.026508
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 4.714163600653413, total energy = -5.026508185792265

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: -5.026508
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 4.7141635969281275, total energy = -5.026508185792265

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: -5.026508
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 4.714163602888584, total energy = -5.026508185792265

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: -5.026508
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 4.714163589477543, total energy = -5.026508185792265

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: -5.026508
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 4.714163597673178, total energy = -5.026508185792265

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: -5.026508
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 4.714163605868818, total energy = -5.026508185792265

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: -5.026508
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 4.714163607358937, total energy = -5.026508185792265

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: -5.026508
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 4.714163595438005, total energy = -5.026508185792265

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: -5.026508
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 4.714163606613877, total energy = -5.026508185792265

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: -5.026508
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 4.714163593947887, total energy = -5.026508185792265

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: -5.026508
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 4.7141636028885845, total energy = -5.026508185792265

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: -5.026508
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 4.7141635894775415, total energy = -5.026508185792265

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: -5.026508
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 4.7141636051237565, total energy = -5.026508185792265

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: -5.026508
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 4.714163599163294, total energy = -5.026508185792265

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: -5.026508
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 4.714163590222597, total energy = -5.026508185792265

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: -5.026508
         Iterations: 33
         Function evaluations: 74
Results for this minimization:
  a = 4.714163607358932, total energy = -5.026508185792265

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: -5.026508
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 4.714163597673176, total energy = -5.026508185792265

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: -5.026508
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 4.714163598418236, total energy = -5.026508185792265

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: -5.026508
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 4.714163596183062, total energy = -5.026508185792265

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: -5.026508
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 4.714163601398468, total energy = -5.026508185792265

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: -5.026508
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 4.714163606613873, total energy = -5.026508185792265

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: -5.026508
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 4.71416360065341, total energy = -5.026508185792265

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: -5.026508
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 4.714163599535823, total energy = -5.026508185792265

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: -5.026508
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 4.714163596928119, total energy = -5.026508185792265

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: -5.026508
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 4.714163593947887, total energy = -5.026508185792265

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: -5.026508
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 4.714163602888582, total energy = -5.026508185792265

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: -5.026508
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 4.714163603261112, total energy = -5.026508185792265

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: -5.026508
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 4.714163589477536, total energy = -5.026508185792265

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: -5.026508
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 4.714163605868816, total energy = -5.026508185792265

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: -5.026508
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 4.714163597673178, total energy = -5.026508185792265

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: -5.026508
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 4.714163592830298, total energy = -5.026508185792265

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: -5.026508
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 4.714163605868815, total energy = -5.026508185792265

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: -5.026508
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 4.714163594320412, total energy = -5.026508185792265

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


Attempting to perform relaxation using initial lattice constant guess of a = [4.71416361] Angstroms and c = 6.158557547747973 = ([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 = 6.625 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 = [4.71416361] Angstroms and c = 6.543467394482222 = ([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 = 6.625 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 = [4.71416361] Angstroms and c = 6.92837724121647 = ([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 = 6.625 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 = [4.71416361] Angstroms and c = 7.313287087950719 = ([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 = 6.625 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 = [4.71416361] Angstroms and c = 7.698196934684967 = ([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 = 6.625 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 = [4.71416361] Angstroms and c = 8.083106781419215 = ([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 = 6.625 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 = [4.71416361] Angstroms and c = 8.468016628153464 = ([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 = 6.625 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 = [4.71416361] Angstroms and c = 8.852926474887713 = ([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 = 6.625 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 = [4.71416361] Angstroms and c = 9.23783632162196 = ([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 = 6.625 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 = [4.71416361] Angstroms, c = [7.69819693] Angstroms, c/a = 1.632993

 Total energy: -5.026508185792265 eV

 Cohesive energy: -1.2566270464480662 eV/atom

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