Element = Lattice = Model = Element: W
Lattice: hcp
Model: EAM_Dynamo_MasonNguyenManhBecquart_2017_W__MO_268730733493_000
Computed model cutoff of 4.401238600797985 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))

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:
Calling kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
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:
Calling kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.25 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 = 1.25 Angstroms
Exception message:
Calling kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.375 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 = 1.375 Angstroms
Exception message:
Calling kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


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: -34.981642
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.7768128972500588, total energy = -34.981641929432065

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: -34.981642
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.776812906039415, total energy = -34.98164192943208

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: -34.981642
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.7768128989264373, total energy = -34.98164192943208

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: -34.981642
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.7768128905445337, total energy = -34.981641929432065

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: -34.981642
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.7768128871917748, total energy = -34.98164192943206

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: -34.981642
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.7768128946423536, total energy = -34.98164192943207

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: -34.981642
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.776812887296547, total energy = -34.981641929432065

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: -34.981642
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.7768129007890803, total energy = -34.981641929432065

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: -34.981642
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.776812896132469, total energy = -34.98164192943207

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: -34.981642
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.7768129106611013, total energy = -34.981641929432065

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: -34.981642
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.77681290009059, total energy = -34.98164192943207

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: -34.981642
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.776812902465462, total energy = -34.98164192943207

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: -34.981642
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.7768128849565974, total energy = -34.981641929432065

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: -34.981642
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.776812905794941, total energy = -34.98164192943207

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: -34.981642
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.7768128898460405, total energy = -34.98164192943207

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: -34.981642
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.776812900602817, total energy = -34.981641929432065

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: -34.981642
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.7768128868658084, total energy = -34.981641929432065

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: -34.981642
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.7768129052128625, total energy = -34.981641929432065

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: -34.981642
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.776812896132469, total energy = -34.981641929432065

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: -34.981642
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 2.776812899159265, total energy = -34.98164192943207

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: -34.981642
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.776812911033629, total energy = -34.98164192943206

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: -34.981642
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.7768128890777017, total energy = -34.98164192943206

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: -34.981642
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 2.77681289464235, total energy = -34.98164192943206

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: -34.981642
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.776812905445695, total energy = -34.981641929432065

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: -34.981642
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.776812901441004, total energy = -34.981641929432065

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.77681291] Angstroms and c = 3.627613189851465 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981642
         Iterations: 68
         Function evaluations: 150
Results for this minimization:
  a = 2.77681290004187, c = 4.534516477119409, total energy = -34.98164192943209

Attempting to perform relaxation using initial lattice constant guess of a = [2.77681291] Angstroms and c = 3.8543390142171816 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981642
         Iterations: 67
         Function evaluations: 143
Results for this minimization:
  a = 2.7768129203592045, c = 4.534516455129801, total energy = -34.98164192943206

Attempting to perform relaxation using initial lattice constant guess of a = [2.77681291] Angstroms and c = 4.081064838582899 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981642
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 2.7768128845519526, c = 4.534516477560802, total energy = -34.98164192943207

Attempting to perform relaxation using initial lattice constant guess of a = [2.77681291] Angstroms and c = 4.307790662948615 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981642
         Iterations: 68
         Function evaluations: 149
Results for this minimization:
  a = 2.7768128990339633, c = 4.534516468894927, total energy = -34.98164192943207

Attempting to perform relaxation using initial lattice constant guess of a = [2.77681291] Angstroms and c = 4.534516487314331 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981642
         Iterations: 60
         Function evaluations: 132
Results for this minimization:
  a = 2.776812887362171, c = 4.534516470159724, total energy = -34.98164192943207

Attempting to perform relaxation using initial lattice constant guess of a = [2.77681291] Angstroms and c = 4.761242311680048 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981642
         Iterations: 68
         Function evaluations: 141
Results for this minimization:
  a = 2.776812910060574, c = 4.534516492040593, total energy = -34.98164192943207

Attempting to perform relaxation using initial lattice constant guess of a = [2.77681291] Angstroms and c = 4.987968136045765 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981642
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 2.7768129155964667, c = 4.53451646933831, total energy = -34.981641929432065

Attempting to perform relaxation using initial lattice constant guess of a = [2.77681291] Angstroms and c = 5.2146939604114815 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981642
         Iterations: 67
         Function evaluations: 146
Results for this minimization:
  a = 2.7768128899234163, c = 4.534516413874555, total energy = -34.98164192943206

Attempting to perform relaxation using initial lattice constant guess of a = [2.77681291] Angstroms and c = 5.441419784777198 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.981642
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 2.7768129047662597, c = 4.5345164593557605, total energy = -34.98164192943208

==============================================================================
==============================================================================
 Finished with optimization
==============================================================================
==============================================================================

 Final lattice Constants:
   a = 2.77681290004187 Angstroms, c = 4.534516477119409 Angstroms, c/a = 1.632993

 Total energy: -34.98164192943209 eV

 Cohesive energy: -8.745410482358022 eV/atom

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