Element = Lattice = Model = Element: Cs
Lattice: hcp
Model: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
Computed model cutoff of 6.24711890876297 Angstroms
Computed isolated atomic energy of 0.0 eV for species Cs

==============================================================================
==============================================================================
 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: -3.173570
         Iterations: 43
         Function evaluations: 92
Results for this minimization:
  a = 4.30539215079043, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 42
         Function evaluations: 88
Results for this minimization:
  a = 4.305392163805664, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.305392157658947, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 42
         Function evaluations: 87
Results for this minimization:
  a = 4.305392150860286, total energy = -3.17356987769093

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: -3.173570
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 4.305392169021074, total energy = -3.1735698776909285

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: -3.173570
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 4.305392150580881, total energy = -3.1735698776909294

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: -3.173570
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 4.305392150650732, total energy = -3.1735698776909294

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: -3.173570
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 4.305392155423766, total energy = -3.1735698776909294

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: -3.173570
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 4.305392164178192, total energy = -3.1735698776909294

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: -3.173570
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 4.305392150580882, total energy = -3.1735698776909294

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: -3.173570
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 4.305392158962783, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 4.305392163805664, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 4.305392150580886, total energy = -3.1735698776909294

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: -3.173570
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 4.3053921453654835, total energy = -3.173569877690929

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: -3.173570
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 4.305392165109517, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 4.305392154911537, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 4.305392163805664, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 4.305392164026854, total energy = -3.17356987769093

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: -3.173570
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.305392164830121, total energy = -3.1735698776909294

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: -3.173570
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 4.305392150580881, total energy = -3.1735698776909294

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: -3.173570
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 4.305392147973182, total energy = -3.173569877690929

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: -3.173570
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.305392150650732, total energy = -3.1735698776909294

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: -3.173570
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 4.305392143130304, total energy = -3.1735698776909285

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: -3.173570
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 4.305392158031464, total energy = -3.17356987769093

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: -3.173570
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 4.305392164638032, total energy = -3.17356987769093

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: -3.173570
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 4.305392165761439, total energy = -3.17356987769093

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: -3.173570
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 4.30539214797318, total energy = -3.1735698776909294

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: -3.173570
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 4.30539215079043, total energy = -3.17356987769093

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: -3.173570
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 4.3053921625018114, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 4.305392162501812, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 4.3053921690210695, total energy = -3.1735698776909294

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: -3.173570
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.305392163805664, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 4.30539215505123, total energy = -3.17356987769093

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: -3.173570
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.305392167266107, total energy = -3.17356987769093

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: -3.173570
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.305392158962787, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.3053921576589325, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.305392155452864, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 4.305392165109513, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 4.305392165109515, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 4.30539215491153, total energy = -3.1735698776909302

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: -3.173570
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 4.305392147973178, total energy = -3.1735698776909294

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: -3.173570
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.305392163805664, total energy = -3.1735698776909302

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


Attempting to perform relaxation using initial lattice constant guess of a = [4.30539215] Angstroms and c = 5.624540753077528 = ([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 = 6.25 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 = [4.30539215] Angstroms and c = 5.976074550144873 = ([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 = 6.25 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 = [4.30539215] Angstroms and c = 6.327608347212219 = ([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 = 6.25 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 = [4.30539215] Angstroms and c = 6.679142144279564 = ([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 = 6.25 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 = [4.30539215] Angstroms and c = 7.030675941346909 = ([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 = 6.25 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 = [4.30539215] Angstroms and c = 7.382209738414255 = ([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 = 6.25 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 = [4.30539215] Angstroms and c = 7.7337435354816 = ([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 = 6.25 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 = [4.30539215] Angstroms and c = 8.085277332548944 = ([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 = 6.25 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 = [4.30539215] Angstroms and c = 8.436811129616292 = ([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 = 6.25 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 = [4.30539215] Angstroms, c = [7.03067594] Angstroms, c/a = 1.632993

 Total energy: -3.1735698776909302 eV

 Cohesive energy: -0.7933924694227326 eV/atom

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