Element = Lattice = Model = Element: F
Lattice: hcp
Model: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
Computed model cutoff of 6.0135238543153235 Angstroms
Computed isolated atomic energy of 0.0 eV for species F

==============================================================================
==============================================================================
 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: -3.277230
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.856371715106069, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 3.8563717044889927, total energy = -3.277230190922932

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: -3.277230
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.8563716992095696, total energy = -3.2772301909229316

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: -3.277230
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 3.8563717201352183, total energy = -3.277230190922933

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: -3.277230
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.856371713802221, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.8563717219978573, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.8563717170618474, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.8563716888427777, total energy = -3.277230190922931

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: -3.277230
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.856371711939575, total energy = -3.277230190922932

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: -3.277230
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.856371703371406, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.8563717101700568, total energy = -3.277230190922932

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: -3.277230
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.8563717157230712, total energy = -3.277230190922932

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: -3.277230
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.8563717030920115, total energy = -3.277230190922932

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: -3.277230
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.8563716951757714, total energy = -3.277230190922932

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: -3.277230
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.8563717210665347, total energy = -3.277230190922932

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: -3.277230
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.856371706724169, total energy = -3.277230190922932

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: -3.277230
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.856371706351638, total energy = -3.2772301909229316

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: -3.277230
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.856371699273587, total energy = -3.277230190922932

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: -3.277230
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.8563717144774285, total energy = -3.277230190922932

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: -3.277230
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.856371719390154, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.8563717264682054, total energy = -3.2772301909229316

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: -3.277230
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.856371710076928, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.8563717149198053, total energy = -3.277230190922932

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: -3.277230
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.8563717151060697, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.8563717041397467, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.8563717151060697, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.856371716945432, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.8563717069337127, total energy = -3.277230190922932

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: -3.277230
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.8563717054203144, total energy = -3.277230190922932

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: -3.277230
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.856371697783471, total energy = -3.277230190922932

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: -3.277230
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.856371719855814, total energy = -3.277230190922932

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: -3.277230
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.85637171525741, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.8563717198674548, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.856371718738228, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.856371707096697, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.8563717072131096, total energy = -3.277230190922933

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: -3.277230
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.856371722649783, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.856371724815104, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.8563716974575053, total energy = -3.2772301909229324

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: -3.277230
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.856371705606575, total energy = -3.277230190922932

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: -3.277230
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.8563717043143653, total energy = -3.2772301909229324

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.85637172] Angstroms and c = 5.037942918842847 = ([1.30639453] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.125 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [3.85637172] Angstroms and c = 5.352814351270525 = ([1.38804419] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.125 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [3.85637172] Angstroms and c = 5.667685783698203 = ([1.46969385] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.125 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [3.85637172] Angstroms and c = 5.982557216125881 = ([1.5513435] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.125 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [3.85637172] Angstroms and c = 6.297428648553558 = ([1.63299316] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.125 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [3.85637172] Angstroms and c = 6.612300080981236 = ([1.71464282] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.125 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [3.85637172] Angstroms and c = 6.927171513408914 = ([1.79629248] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.125 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [3.85637172] Angstroms and c = 7.242042945836592 = ([1.87794214] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.125 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = [3.85637172] Angstroms and c = 7.55691437826427 = ([1.95959179] * a) Angstroms

     Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.125 Angstroms
     Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
     Continuing...


==============================================================================
==============================================================================
 Finished with optimization
==============================================================================
==============================================================================

 Final lattice Constants:
   a = [3.85637172] Angstroms, c = [6.29742865] Angstroms, c/a = 1.632993

 Total energy: -3.277230190922933 eV

 Cohesive energy: -0.8193075477307332 eV/atom

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