Element = Lattice = Model = Element: Zr
Lattice: hcp
Model: MEAM_LAMMPS_MooreBeelerDeo_2015_UZr__MO_453094726678_001
Computed model cutoff of 5.499999991804372 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: -24.682830
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.1394190073013353, total energy = -24.682830136426166

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: -24.682830
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.139419010601705, total energy = -24.68283013642617

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: -24.682830
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.1394190043210983, total energy = -24.682830136426155

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: -24.682830
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.1394190159859208, total energy = -24.682830136426162

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: -24.682830
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.139419007301334, total energy = -24.68283013642616

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: -24.682830
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.1394190259277837, total energy = -24.682830136426155

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: -24.682830
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.1394190225750203, total energy = -24.682830136426155

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: -24.682830
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.139419011771679, total energy = -24.68283013642616

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: -24.682830
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.1394190073013344, total energy = -24.68283013642616

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: -24.682830
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.139419014006854, total energy = -24.682830136426162

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: -24.682830
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.1394190140592406, total energy = -24.68283013642616

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: -24.682830
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.1394189946353412, total energy = -24.68283013642615

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: -24.682830
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.139419011771679, total energy = -24.68283013642615

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: -24.682830
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.139419009536506, total energy = -24.682830136426155

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: -24.682830
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.139419001899661, total energy = -24.68283013642616

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: -24.682830
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.1394190184772017, total energy = -24.682830136426166

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: -24.682830
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.1394190240651367, total energy = -24.68283013642616

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: -24.682830
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 3.139419013168663, total energy = -24.682830136426155

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: -24.682830
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.139419006707612, total energy = -24.68283013642617

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: -24.682830
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.139419015683233, total energy = -24.682830136426162

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: -24.682830
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.1394190199673173, total energy = -24.68283013642616

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: -24.682830
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.139419011585413, total energy = -24.682830136426155

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: -24.682830
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.139419013168663, total energy = -24.68283013642615

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: -24.682830
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.1394190138205866, total energy = -24.682830136426155

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: -24.682830
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.1394190192222586, total energy = -24.682830136426155

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: -24.682830
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.1394190131686646, total energy = -24.68283013642616

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: -24.682830
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.1394190140068505, total energy = -24.682830136426155

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: -24.682830
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.1394190116552636, total energy = -24.682830136426155

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: -24.682830
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.1394190202932775, total energy = -24.682830136426162

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: -24.682830
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.139419013960285, total energy = -24.682830136426155

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: -24.682830
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.139419010118583, total energy = -24.682830136426155

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: -24.682830
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.1394189980812355, total energy = -24.682830136426155

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: -24.682830
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.1394190081045963, total energy = -24.682830136426155

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: -24.682830
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.139419003203507, total energy = -24.682830136426155

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: -24.682830
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.1394189938902843, total energy = -24.682830136426144

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: -24.682830
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.1394190048216855, total energy = -24.682830136426155

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: -24.682830
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.1394190081104143, total energy = -24.682830136426162

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.13941901] Angstroms and c = 4.101319821209275 = ([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 = 5.5 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 = [3.13941901] Angstroms and c = 4.3576523100348545 = ([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 = 5.5 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 = [3.13941901] Angstroms and c = 4.613984798860434 = ([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 = 5.5 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 = [3.13941901] Angstroms and c = 4.870317287686014 = ([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 = 5.5 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 = [3.13941901] Angstroms and c = 5.126649776511593 = ([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 = 5.5 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 = [3.13941901] Angstroms and c = 5.382982265337173 = ([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 = 5.5 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 = [3.13941901] Angstroms and c = 5.639314754162752 = ([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 = 5.5 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 = [3.13941901] Angstroms and c = 5.895647242988332 = ([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 = 5.5 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 = [3.13941901] Angstroms and c = 6.151979731813912 = ([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 = 5.5 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 = [3.13941901] Angstroms, c = [5.12664978] Angstroms, c/a = 1.632993

 Total energy: -24.68283013642617 eV

 Cohesive energy: -6.170707534106542 eV/atom

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