Element = Lattice = Model = Element: Ta
Lattice: hcp
Model: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001
Computed model cutoff of 6.200000001229384 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ta

==============================================================================
==============================================================================
 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_full_bin_atomonly.cpp:87
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_full_bin_atomonly.cpp:87
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: -31.447663
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.0518020382151008, total energy = -31.44766319120092

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: -31.447663
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.051802042149946, total energy = -31.447663191200924

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: -31.447663
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.051802039146428, total energy = -31.447663191200924

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: -31.447663
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.051802044780927, total energy = -31.44766319120092

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: -31.447663
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.0518020410090685, total energy = -31.44766319120092

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: -31.447663
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.0518020502349827, total energy = -31.44766319120092

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: -31.447663
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.051802033185962, total energy = -31.447663191200927

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: -31.447663
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.051802050415427, total energy = -31.447663191200917

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: -31.447663
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.0518020485062154, total energy = -31.447663191200924

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: -31.447663
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.0518020451068866, total energy = -31.447663191200927

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: -31.447663
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.0518020316958427, total energy = -31.44766319120092

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: -31.447663
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.051802043616773, total energy = -31.44766319120092

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: -31.447663
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.0518020418938256, total energy = -31.44766319120092

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: -31.447663
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.0518020399380474, total energy = -31.44766319120093

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: -31.447663
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.051802049204708, total energy = -31.447663191200924

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: -31.447663
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.0518020410090685, total energy = -31.44766319120092

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: -31.447663
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.0518020417541267, total energy = -31.447663191200924

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: -31.447663
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.0518020423769476, total energy = -31.44766319120093

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: -31.447663
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.0518020429648454, total energy = -31.447663191200927

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: -31.447663
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.0518020340008656, total energy = -31.447663191200924

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: -31.447663
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.0518020461313426, total energy = -31.447663191200924

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: -31.447663
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.0518020426854466, total energy = -31.447663191200924

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: -31.447663
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.051802037656307, total energy = -31.447663191200924

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: -31.447663
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.051802042149939, total energy = -31.447663191200917

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: -31.447663
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 3.0518020424991823, total energy = -31.44766319120092

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: -31.447663
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.0518020346935373, total energy = -31.447663191200924

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: -31.447663
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.051802038028833, total energy = -31.44766319120092

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: -31.447663
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.0518020555231464, total energy = -31.447663191200913

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: -31.447663
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.0518020381394324, total energy = -31.447663191200924

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: -31.447663
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.0518020423594843, total energy = -31.44766319120093

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: -31.447663
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.0518020396120846, total energy = -31.447663191200927

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: -31.447663
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.05180203672498, total energy = -31.44766319120092

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: -31.447663
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.0518020314542795, total energy = -31.447663191200924

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: -31.447663
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.051802045758815, total energy = -31.447663191200924

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: -31.447663
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.0518020362593203, total energy = -31.447663191200917

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: 0.000000
         Iterations: 35
         Function evaluations: 102
Results for this minimization:
  a = 6.46875, total energy = 0.0

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: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 6.325000000000001, total energy = 0.0

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: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 6.4625, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 6.300000000000001, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 6.43125, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 98
Results for this minimization:
  a = 6.25, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.05180204] Angstroms and c = 3.986857490044281 = ([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 = [3.05180204] Angstroms and c = 4.236036083172048 = ([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 = [3.05180204] Angstroms and c = 4.485214676299815 = ([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 = [3.05180204] Angstroms and c = 4.734393269427583 = ([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 = [3.05180204] Angstroms and c = 4.983571862555351 = ([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 = [3.05180204] Angstroms and c = 5.232750455683118 = ([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 = [3.05180204] Angstroms and c = 5.481929048810885 = ([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 = [3.05180204] Angstroms and c = 5.731107641938653 = ([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 = [3.05180204] Angstroms and c = 5.980286235066421 = ([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 = [3.05180204] Angstroms, c = [4.98357186] Angstroms, c/a = 1.632993

 Total energy: -31.44766319120093 eV

 Cohesive energy: -7.861915797800233 eV/atom

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