Element = Lattice = Model = Element: O
Lattice: hcp
Model: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001
Computed model cutoff of 6.1999997120350985 Angstroms
Computed isolated atomic energy of 0.0 eV for species O

==============================================================================
==============================================================================
 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: -2.110758
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.2494964523939416, total energy = -2.1107583831444483

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: -2.110758
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.2494964532554187, total energy = -2.1107583831444465

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: -2.110758
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.2494964465498946, total energy = -2.110758383144446

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: -2.110758
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.2494964633137, total energy = -2.1107583831444456

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: -2.110758
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.249496450577862, total energy = -2.1107583831444474

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: -2.110758
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.2494964482611977, total energy = -2.1107583831444465

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: -2.110758
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.2494964484125375, total energy = -2.110758383144447

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: -2.110758
         Iterations: 31
         Function evaluations: 66
Results for this minimization:
  a = 2.24949644356966, total energy = -2.110758383144446

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: -2.110758
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.249496455385816, total energy = -2.1107583831444465

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: -2.110758
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.249496455641929, total energy = -2.1107583831444465

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: -2.110758
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.249496454373002, total energy = -2.1107583831444465

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: -2.110758
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.2494964502518995, total energy = -2.1107583831444474

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: -2.110758
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.2494964449317187, total energy = -2.110758383144447

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: -2.110758
         Iterations: 35
         Function evaluations: 72
Results for this minimization:
  a = 2.2494964564219107, total energy = -2.110758383144446

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: -2.110758
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.249496451509184, total energy = -2.110758383144446

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: -2.110758
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.2494964503857773, total energy = -2.1107583831444474

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: -2.110758
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.2494964439421876, total energy = -2.110758383144444

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: -2.110758
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.249496457586063, total energy = -2.110758383144446

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: -2.110758
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 2.249496453348547, total energy = -2.110758383144447

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: -2.110758
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.249496449119758, total energy = -2.1107583831444465

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: -2.110758
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.2494964515790343, total energy = -2.1107583831444474

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: -2.110758
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.249496445804829, total energy = -2.1107583831444465

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: -2.110758
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.2494964480400066, total energy = -2.110758383144447

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: -2.110758
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.2494964516226914, total energy = -2.110758383144447

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: -2.110758
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.24949644990265, total energy = -2.1107583831444474

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: -2.110758
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.249496450414881, total energy = -2.1107583831444474

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: -2.110758
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.249496442079539, total energy = -2.1107583831444443

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: -2.110758
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.249496447588897, total energy = -2.110758383144447

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: -2.110758
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.24949645586312, total energy = -2.1107583831444465

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: -2.110758
         Iterations: 41
         Function evaluations: 85
Results for this minimization:
  a = 2.249496453382013, total energy = -2.1107583831444465

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: -2.110758
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.249496456235647, total energy = -2.110758383144448

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: -2.110758
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.2494964497687695, total energy = -2.110758383144446

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: -2.110758
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.249496448846183, total energy = -2.110758383144446

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: -2.110758
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.2494964582845585, total energy = -2.1107583831444456

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: -2.110758
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.249496445059772, total energy = -2.110758383144446

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: -2.110758
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.249496454547625, total energy = -2.1107583831444465

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: -2.110758
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 2.2494964435696545, total energy = -2.1107583831444465

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: -2.110758
         Iterations: 43
         Function evaluations: 90
Results for this minimization:
  a = 2.249496447131966, total energy = -2.1107583831444474

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: -2.110758
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.249496445432297, total energy = -2.1107583831444456

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: -2.110758
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 2.2494964536745066, total energy = -2.1107583831444465

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: -2.110758
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 2.2494964546058327, total energy = -2.1107583831444474

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.24949645] Angstroms and c = 2.9387298595019242 = ([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 = [2.24949645] Angstroms and c = 3.1224004757207946 = ([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 = [2.24949645] Angstroms and c = 3.306071091939665 = ([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 = [2.24949645] Angstroms and c = 3.4897417081585353 = ([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 = [2.24949645] Angstroms and c = 3.6734123243774057 = ([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 = [2.24949645] Angstroms and c = 3.857082940596276 = ([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 = [2.24949645] Angstroms and c = 4.0407535568151465 = ([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 = [2.24949645] Angstroms and c = 4.224424173034016 = ([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 = [2.24949645] Angstroms and c = 4.408094789252887 = ([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 = [2.24949645] Angstroms, c = [3.67341232] Angstroms, c/a = 1.632993

 Total energy: -2.1107583831444483 eV

 Cohesive energy: -0.5276895957861121 eV/atom

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