Element = Lattice = Model = Element: W
Lattice: hcp
Model: MEAM_LAMMPS_HiremathMelinBitzek_2022_W__MO_943864507178_001
Computed model cutoff of 5.39999996080996 Angstroms
Computed isolated atomic energy of 0.0 eV for species W

==============================================================================
==============================================================================
 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: -33.818225
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.836650744080547, total energy = -33.818225078737534

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: -33.818225
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.8366507382132116, total energy = -33.81822507873754

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: -33.818225
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.836650751531124, total energy = -33.818225078737534

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: -33.818225
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.836650749016559, total energy = -33.818225078737534

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: -33.818225
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.83665073513985, total energy = -33.81822507873753

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: -33.818225
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.8366507461294552, total energy = -33.81822507873754

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: -33.818225
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.8366507470607756, total energy = -33.81822507873754

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: -33.818225
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.836650732991984, total energy = -33.81822507873754

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: -33.818225
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.8366507500410094, total energy = -33.818225078737534

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: -33.818225
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.836650745850058, total energy = -33.81822507873754

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: -33.818225
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.836650731193368, total energy = -33.818225078737534

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: -33.818225
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.836650741769699, total energy = -33.81822507873754

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: -33.818225
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.8366507533937693, total energy = -33.81822507873754

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: -33.818225
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.836650748446119, total energy = -33.81822507873755

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: -33.818225
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.8366507500410076, total energy = -33.81822507873754

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: -33.818225
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.836650757864118, total energy = -33.818225078737534

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: -33.818225
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.836650735000148, total energy = -33.81822507873754

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: -33.818225
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.8366507391911, total energy = -33.818225078737534

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: -33.818225
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.8366507449187344, total energy = -33.81822507873754

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: -33.818225
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.836650749947875, total energy = -33.81822507873755

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: -33.818225
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8366507418453684, total energy = -33.818225078737534

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: -33.818225
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8366507562808683, total energy = -33.818225078737534

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: -33.818225
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.836650747223757, total energy = -33.81822507873754

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: -33.818225
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.836650751484555, total energy = -33.818225078737534

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: -33.818225
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.83665074855089, total energy = -33.81822507873754

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: -33.818225
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.836650744534564, total energy = -33.81822507873754

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: -33.818225
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.8366507482249266, total energy = -33.818225078737534

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: -33.818225
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8366507432510844, total energy = -33.818225078737534

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: -33.818225
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.8366507503669665, total energy = -33.81822507873755

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: -33.818225
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.8366507393016924, total energy = -33.818225078737534

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: -33.818225
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.836650741659107, total energy = -33.81822507873755

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: -33.818225
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.836650743102652, total energy = -33.818225078737555

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: -33.818225
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.836650751531124, total energy = -33.81822507873754

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: -33.818225
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.8366507401224172, total energy = -33.81822507873754

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: -33.818225
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8366507565748176, total energy = -33.81822507873753

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: -33.818225
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.836650750420816, total energy = -33.81822507873754

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: -33.818225
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 2.836650750041004, total energy = -33.81822507873754

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.83665074] Angstroms and c = 3.705785012847054 = ([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 = [2.83665074] Angstroms and c = 3.937396576149995 = ([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 = [2.83665074] Angstroms and c = 4.169008139452936 = ([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 = [2.83665074] Angstroms and c = 4.400619702755876 = ([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 = [2.83665074] Angstroms and c = 4.632231266058817 = ([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 = [2.83665074] Angstroms and c = 4.863842829361758 = ([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 = [2.83665074] Angstroms and c = 5.095454392664699 = ([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 = [2.83665074] Angstroms and c = 5.327065955967639 = ([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 = [2.83665074] Angstroms and c = 5.55867751927058 = ([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 = [2.83665074] Angstroms, c = [4.63223127] Angstroms, c/a = 1.632993

 Total energy: -33.818225078737555 eV

 Cohesive energy: -8.454556269684389 eV/atom

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