Element = Lattice = Model = Element: K
Lattice: hcp
Model: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
Computed model cutoff of 7.055399413779399 Angstroms
Computed isolated atomic energy of 0.0 eV for species K

==============================================================================
==============================================================================
 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: -3.688754
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 4.569959447742441, total energy = -3.6887539461473184

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: -3.688754
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.569959431886673, total energy = -3.6887539461473158

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: -3.688754
         Iterations: 41
         Function evaluations: 85
Results for this minimization:
  a = 4.569959462189597, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 42
         Function evaluations: 87
Results for this minimization:
  a = 4.5699594464153135, total energy = -3.688753946147317

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: -3.688754
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 4.569959439709787, total energy = -3.6887539461473158

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: -3.688754
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 4.569959449593441, total energy = -3.6887539461473184

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: -3.688754
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 4.569959431886673, total energy = -3.6887539461473158

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: -3.688754
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 4.569959437847145, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 4.569959455309439, total energy = -3.688753946147317

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: -3.688754
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.5699594483710815, total energy = -3.688753946147317

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: -3.688754
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 4.569959448324514, total energy = -3.6887539461473176

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: -3.688754
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.569959446787834, total energy = -3.688753946147316

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: -3.688754
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.569959454238418, total energy = -3.688753946147316

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: -3.688754
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 4.569959448743619, total energy = -3.688753946147316

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: -3.688754
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.569959448231385, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.569959454238419, total energy = -3.688753946147316

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: -3.688754
         Iterations: 38
         Function evaluations: 78
Results for this minimization:
  a = 4.569959442451363, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 4.569959454843778, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.569959445542194, total energy = -3.6887539461473176

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: -3.688754
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.569959464669228, total energy = -3.6887539461473158

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: -3.688754
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.569959465041759, total energy = -3.688753946147316

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: -3.688754
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 4.569959431188181, total energy = -3.6887539461473153

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: -3.688754
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 4.569959431700408, total energy = -3.688753946147316

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: -3.688754
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 4.569959449768069, total energy = -3.688753946147316

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: -3.688754
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 4.5699594434292505, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 4.569959456101061, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 4.569959448177542, total energy = -3.6887539461473176

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: -3.688754
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 4.569959447532893, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 4.569959445885616, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 4.569959445891437, total energy = -3.688753946147317

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: -3.688754
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 4.5699594460660595, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 4.569959446671419, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 4.569959447358268, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 4.56995944250375, total energy = -3.688753946147316

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: -3.688754
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 4.569959447532893, total energy = -3.688753946147316

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: -3.688754
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 4.569959447591099, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.569959450047463, total energy = -3.688753946147316

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: -3.688754
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 4.569959455728529, total energy = -3.688753946147316

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: -3.688754
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.5699594560486725, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 4.569959449768064, total energy = -3.6887539461473158

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: -3.688754
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 4.56995944608934, total energy = -3.688753946147316

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: -3.688754
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.569959444925189, total energy = -3.688753946147316

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: -3.688754
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.56995944984228, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.569959454238413, total energy = -3.6887539461473158

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: -3.688754
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.5699594509089305, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.569959440513047, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 4.569959453481715, total energy = -3.6887539461473167

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: -3.688754
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.569959449023006, total energy = -3.688753946147317

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: -3.688754
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 4.569959454849591, total energy = -3.6887539461473167

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


Attempting to perform relaxation using initial lattice constant guess of a = [4.56995945] Angstroms and c = 5.9701700224961005 = ([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 = 7.125 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 = [4.56995945] Angstroms and c = 6.343305648902107 = ([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 = 7.125 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 = [4.56995945] Angstroms and c = 6.716441275308114 = ([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 = 7.125 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 = [4.56995945] Angstroms and c = 7.08957690171412 = ([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 = 7.125 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 = [4.56995945] Angstroms and c = 7.462712528120127 = ([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 = 7.125 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 = [4.56995945] Angstroms and c = 7.835848154526134 = ([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 = 7.125 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 = [4.56995945] Angstroms and c = 8.20898378093214 = ([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 = 7.125 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 = [4.56995945] Angstroms and c = 8.582119407338148 = ([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 = 7.125 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 = [4.56995945] Angstroms and c = 8.955255033744153 = ([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 = 7.125 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 = [4.56995945] Angstroms, c = [7.46271253] Angstroms, c/a = 1.632993

 Total energy: -3.6887539461473184 eV

 Cohesive energy: -0.9221884865368296 eV/atom

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