Element = Lattice = Model = Element: Br
Lattice: hcp
Model: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
Computed model cutoff of 6.867283051759029 Angstroms
Computed isolated atomic energy of 0.0 eV for species Br

==============================================================================
==============================================================================
 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: -4.633992
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 4.685022234544157, total energy = -4.633991902492562

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: -4.633992
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 4.685022231191397, total energy = -4.633991902492562

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: -4.633992
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.685022225230948, total energy = -4.633991902492562

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: -4.633992
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 4.685022244462754, total energy = -4.633991902492562

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: -4.633992
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 4.685022231657063, total energy = -4.633991902492562

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: -4.633992
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 4.685022220015524, total energy = -4.633991902492562

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: -4.633992
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 4.685022242367268, total energy = -4.633991902492562

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: -4.633992
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 4.685022222809501, total energy = -4.633991902492562

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: -4.633992
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 4.685022229002792, total energy = -4.633991902492562

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: -4.633992
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 4.685022232867776, total energy = -4.633991902492562

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: -4.633992
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 4.685022240877146, total energy = -4.633991902492561

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: -4.633992
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 4.685022229328752, total energy = -4.633991902492562

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: -4.633992
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.68502221903764, total energy = -4.6339919024925615

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: -4.633992
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.685022225230941, total energy = -4.633991902492563

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: -4.633992
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 4.685022236406803, total energy = -4.6339919024925615

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: -4.633992
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.685022242367272, total energy = -4.6339919024925615

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: -4.633992
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.685022233752534, total energy = -4.633991902492562

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: -4.633992
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.68502223044634, total energy = -4.633991902492562

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: -4.633992
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 4.6850222194567355, total energy = -4.6339919024925615

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: -4.633992
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.685022230446339, total energy = -4.633991902492562

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: -4.633992
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 4.685022229328753, total energy = -4.633991902492562

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: -4.633992
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 4.685022219840903, total energy = -4.633991902492562

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: -4.633992
         Iterations: 35
         Function evaluations: 72
Results for this minimization:
  a = 4.685022230853792, total energy = -4.633991902492562

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: -4.633992
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 4.685022236406805, total energy = -4.633991902492562

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: -4.633992
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 4.6850222334265705, total energy = -4.6339919024925615

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: -4.633992
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 4.685022231377662, total energy = -4.633991902492562

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: -4.633992
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 4.685022218793165, total energy = -4.633991902492562

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: -4.633992
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 4.6850222110748305, total energy = -4.633991902492561

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: -4.633992
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 4.685022224020211, total energy = -4.633991902492562

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: -4.633992
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 4.685022227163426, total energy = -4.633991902492562

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: -4.633992
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 4.685022211074828, total energy = -4.633991902492561

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: -4.633992
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 4.685022231424227, total energy = -4.633991902492563

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: -4.633992
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 4.685022229491734, total energy = -4.633991902492562

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: -4.633992
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.685022225882857, total energy = -4.633991902492562

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: -4.633992
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 4.685022242600098, total energy = -4.6339919024925615

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: -4.633992
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.685022225230931, total energy = -4.633991902492563

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: -4.633992
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 4.685022227000445, total energy = -4.633991902492562

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: -4.633992
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 4.685022236406801, total energy = -4.633991902492562

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: -4.633992
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.685022217308868, total energy = -4.633991902492562

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: -4.633992
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 4.685022211074827, total energy = -4.6339919024925615

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: -4.633992
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.685022231464972, total energy = -4.633991902492563

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: -4.633992
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.685022229095921, total energy = -4.633991902492562

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: -4.633992
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 4.685022230388129, total energy = -4.633991902492562

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: -4.633992
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 4.685022234078495, total energy = -4.633991902492563

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: -4.633992
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.685022242213012, total energy = -4.6339919024925615

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: -4.633992
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 4.685022227000443, total energy = -4.633991902492562

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: -4.633992
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 4.6850222267676145, total energy = -4.633991902492562

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


Attempting to perform relaxation using initial lattice constant guess of a = [4.68502223] Angstroms and c = 6.120487405554352 = ([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 = 6.875 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 = [4.68502223] Angstroms and c = 6.503017868401499 = ([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 = 6.875 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 = [4.68502223] Angstroms and c = 6.885548331248646 = ([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 = 6.875 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 = [4.68502223] Angstroms and c = 7.268078794095794 = ([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 = 6.875 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 = [4.68502223] Angstroms and c = 7.650609256942941 = ([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 = 6.875 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 = [4.68502223] Angstroms and c = 8.03313971979009 = ([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 = 6.875 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 = [4.68502223] Angstroms and c = 8.415670182637236 = ([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 = 6.875 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 = [4.68502223] Angstroms and c = 8.798200645484382 = ([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 = 6.875 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 = [4.68502223] Angstroms and c = 9.18073110833153 = ([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 = 6.875 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 = [4.68502223] Angstroms, c = [7.65060926] Angstroms, c/a = 1.632993

 Total energy: -4.633991902492563 eV

 Cohesive energy: -1.1584979756231408 eV/atom

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