Element = Lattice = Model = Element: Rb
Lattice: hcp
Model: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
Computed model cutoff of 7.326204443871989 Angstroms
Computed isolated atomic energy of 0.0 eV for species Rb

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

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 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 = 1.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -3.348831
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 4.938927426934242, total energy = -3.34883142291761

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: -3.348831
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 4.93892742171885, total energy = -3.34883142291761

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: -3.348831
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.93892741203309, total energy = -3.34883142291761

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: -3.348831
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 4.93892742469907, total energy = -3.34883142291761

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: -3.348831
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.938927440159022, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 4.938927434384823, total energy = -3.34883142291761

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: -3.348831
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 4.938927412033087, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 4.938927425257864, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 4.93892741203308, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 4.9389274338260245, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 4.938927426934242, total energy = -3.34883142291761

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: -3.348831
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 4.938927421375416, total energy = -3.34883142291761

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: -3.348831
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 4.938927421462731, total energy = -3.34883142291761

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: -3.348831
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 4.938927445886657, total energy = -3.348831422917608

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: -3.348831
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 4.9389274209737835, total energy = -3.34883142291761

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: -3.348831
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.938927441835403, total energy = -3.348831422917609

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: -3.348831
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.938927424699068, total energy = -3.34883142291761

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: -3.348831
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 4.938927410356705, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 4.938927430380136, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 4.93892742598546, total energy = -3.34883142291761

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: -3.348831
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 4.938927412382327, total energy = -3.34883142291761

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: -3.348831
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.938927443133435, total energy = -3.348831422917609

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: -3.348831
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 4.938927412033084, total energy = -3.348831422917609

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: -3.348831
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.938927416084333, total energy = -3.34883142291761

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: -3.348831
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 4.9389274189248695, total energy = -3.34883142291761

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: -3.348831
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 4.938927417504601, total energy = -3.34883142291761

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: -3.348831
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 4.938927412033082, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 4.938927426694135, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 4.938927433826028, total energy = -3.348831422917609

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: -3.348831
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 4.938927405327558, total energy = -3.348831422917609

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: -3.348831
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 4.938927426934242, total energy = -3.348831422917609

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: -3.348831
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 4.938927421637343, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 4.938927407562733, total energy = -3.3488314229176086

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: -3.348831
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.938927419774702, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 4.938927429914473, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 4.938927412033081, total energy = -3.3488314229176086

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: -3.348831
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 4.938927423395215, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 4.938927434453217, total energy = -3.348831422917609

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: -3.348831
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 4.9389274097979055, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.938927420601248, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.938927441835403, total energy = -3.3488314229176086

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: -3.348831
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.938927414966744, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 4.938927423488345, total energy = -3.34883142291761

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: -3.348831
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.938927419715035, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 4.93892741538584, total energy = -3.3488314229176095

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: -3.348831
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 4.938927411218174, total energy = -3.3488314229176086

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: -3.348831
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 4.938927434943615, total energy = -3.348831422917609

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: -3.348831
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 4.938927433660135, total energy = -3.348831422917609

Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -3.348831
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 4.938927436619992, total energy = -3.3488314229176095

Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -3.348831
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.938927414140196, total energy = -3.34883142291761

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


Attempting to perform relaxation using initial lattice constant guess of a = [4.93892743] Angstroms and c = 6.452187772067169 = ([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 = 7.375 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 = [4.93892743] Angstroms and c = 6.855449507821366 = ([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 = 7.375 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 = [4.93892743] Angstroms and c = 7.258711243575564 = ([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 = 7.375 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 = [4.93892743] Angstroms and c = 7.661972979329762 = ([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 = 7.375 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 = [4.93892743] Angstroms and c = 8.06523471508396 = ([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 = 7.375 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 = [4.93892743] Angstroms and c = 8.468496450838156 = ([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 = 7.375 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 = [4.93892743] Angstroms and c = 8.871758186592356 = ([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 = 7.375 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 = [4.93892743] Angstroms and c = 9.275019922346551 = ([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 = 7.375 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 = [4.93892743] Angstroms and c = 9.678281658100751 = ([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 = 7.375 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 = [4.93892743] Angstroms, c = [8.06523472] Angstroms, c/a = 1.632993

 Total energy: -3.34883142291761 eV

 Cohesive energy: -0.8372078557294025 eV/atom

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