Element = Lattice = Model = Element: Zr
Lattice: hcp
Model: MEAM_LAMMPS_KimLeeBaskes_2006_Zr__MO_392493010449_001
Computed model cutoff of 5.200000000074521 Angstroms
Computed isolated atomic energy of 0.0 eV for species Zr

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

Optimization terminated successfully.
         Current function value: -25.440000
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.2000000238418624, total energy = -25.4400000007048

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: -25.440000
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.200000010011718, total energy = -25.440000000704803

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: -25.440000
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.2000000178813934, total energy = -25.440000000704796

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: -25.440000
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.200000005215414, total energy = -25.4400000007048

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: -25.440000
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.200000023841862, total energy = -25.4400000007048

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: -25.440000
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.2000000126659893, total energy = -25.440000000704796

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: -25.440000
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.1999999982421286, total energy = -25.440000000704803

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: -25.440000
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.2000000048428774, total energy = -25.440000000704803

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: -25.440000
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.200000002980236, total energy = -25.440000000704803

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: -25.440000
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.2000000123167425, total energy = -25.440000000704806

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: -25.440000
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.199999999534339, total energy = -25.440000000704803

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: -25.440000
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 3.1999999953084615, total energy = -25.44000000070481

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: -25.440000
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.2000000178813934, total energy = -25.4400000007048

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: -25.440000
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.199999997019769, total energy = -25.440000000704803

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: -25.440000
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.199999997019769, total energy = -25.4400000007048

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: -25.440000
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.2000000081956386, total energy = -25.440000000704796

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: -25.440000
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.199999997019768, total energy = -25.4400000007048

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: -25.440000
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.199999988428317, total energy = -25.4400000007048

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: -25.440000
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.199999998137355, total energy = -25.4400000007048

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: -25.440000
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.1999999936670074, total energy = -25.4400000007048

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: -25.440000
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.2000000074505808, total energy = -25.4400000007048

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: -25.440000
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.1999999936495436, total energy = -25.440000000704803

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: -25.440000
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.199999998905696, total energy = -25.440000000704806

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: -25.440000
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.200000002793966, total energy = -25.440000000704803

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: -25.440000
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.200000005960464, total energy = -25.4400000007048

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: -25.440000
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.1999999970197686, total energy = -25.440000000704803

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: -25.440000
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.200000005587934, total energy = -25.440000000704806

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: -25.440000
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.2000000113621354, total energy = -25.440000000704803

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: -25.440000
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.200000000372527, total energy = -25.4400000007048

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: -25.440000
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.2000000025378537, total energy = -25.440000000704803

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: -25.440000
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.1999999884516015, total energy = -25.4400000007048

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: -25.440000
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.199999998137352, total energy = -25.4400000007048

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: -25.440000
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.2000000029802322, total energy = -25.4400000007048

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: -25.440000
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.2000000039348344, total energy = -25.440000000704803

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: -25.440000
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.200000004842876, total energy = -25.440000000704796

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.2] Angstroms and c = 4.180462488220957 = ([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 = 5.25 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 = [3.2] Angstroms and c = 4.441741393734767 = ([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 = 5.25 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 = [3.2] Angstroms and c = 4.703020299248577 = ([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 = 5.25 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 = [3.2] Angstroms and c = 4.964299204762386 = ([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 = 5.25 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 = [3.2] Angstroms and c = 5.225578110276196 = ([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 = 5.25 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 = [3.2] Angstroms and c = 5.486857015790005 = ([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 = 5.25 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 = [3.2] Angstroms and c = 5.748135921303815 = ([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 = 5.25 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 = [3.2] Angstroms and c = 6.009414826817625 = ([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 = 5.25 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 = [3.2] Angstroms and c = 6.270693732331434 = ([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 = 5.25 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 = [3.2] Angstroms, c = [5.22557811] Angstroms, c/a = 1.632993

 Total energy: -25.44000000070481 eV

 Cohesive energy: -6.3600000001762025 eV/atom

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