Element = Lattice = Model = Element: W
Lattice: hcp
Model: EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000
Computed model cutoff of 5.461420630663645 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))

Optimization terminated successfully.
         Current function value: -34.114062
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.802541211247444, total energy = -34.11406242708301

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: -34.114062
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.8025412416085667, total energy = -34.11406242708311

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: -34.114062
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.8025412216782604, total energy = -34.11406242708303

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: -34.114062
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.802541302668398, total energy = -34.11406242708303

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: -34.114062
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.802541215904057, total energy = -34.114062427083006

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: -34.114062
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.802541248500347, total energy = -34.11406242708301

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: -34.114062
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8025412332266586, total energy = -34.114062427083

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: -34.114062
         Iterations: 37
         Function evaluations: 76
Results for this minimization:
  a = 2.802541217487306, total energy = -34.11406242708309

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: -34.114062
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.802541239559651, total energy = -34.11406242708309

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: -34.114062
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.8025412395596496, total energy = -34.1140624270831

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: -34.114062
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.802541211247444, total energy = -34.11406242708301

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: -34.114062
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.8025412489892925, total energy = -34.11406242708306

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: -34.114062
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.802541354298593, total energy = -34.11406242708287

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: -34.114062
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.802541216730605, total energy = -34.11406242708308

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: -34.114062
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.802541174739599, total energy = -34.114062427083056

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: -34.114062
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8025411764974706, total energy = -34.114062427082985

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: -34.114062
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.8025413026683963, total energy = -34.11406242708301

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: -34.114062
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.8025412270915684, total energy = -34.114062427083034

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: -34.114062
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.80254120286554, total energy = -34.11406242708303

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: -34.114062
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.8025412812829007, total energy = -34.11406242708303

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: -34.114062
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.802541248500347, total energy = -34.114062427083034

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: -34.114062
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.8025412574410407, total energy = -34.11406242708307

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: -34.114062
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.802541226893662, total energy = -34.11406242708307

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: -34.114062
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.802541239559652, total energy = -34.11406242708309

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: -34.114062
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.802541293483225, total energy = -34.11406242708306

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: -34.114062
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.802541248500347, total energy = -34.11406242708302

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: -34.114062
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.802541239559646, total energy = -34.1140624270831

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: -34.114062
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.802541178232058, total energy = -34.114062427082935

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: -34.114062
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.8025412395596514, total energy = -34.11406242708308

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: 0.000000
         Iterations: 35
         Function evaluations: 102
Results for this minimization:
  a = 5.606250000000001, total energy = 0.0

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: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 5.5, total energy = 0.0

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: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 5.637500000000001, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 5.5125, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 5.64375, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 98
Results for this minimization:
  a = 5.5, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.80254124] Angstroms and c = 3.6612245466917424 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.244373
         Iterations: 78
         Function evaluations: 160
Results for this minimization:
  a = 2.689291334545236, c = 4.639637198536621, total energy = -34.24437323599244

Attempting to perform relaxation using initial lattice constant guess of a = [2.80254124] Angstroms and c = 3.890051080859976 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.244373
         Iterations: 73
         Function evaluations: 160
Results for this minimization:
  a = 2.689291337958148, c = 4.639637168646818, total energy = -34.24437323599247

Attempting to perform relaxation using initial lattice constant guess of a = [2.80254124] Angstroms and c = 4.11887761502821 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.244373
         Iterations: 75
         Function evaluations: 157
Results for this minimization:
  a = 2.689291319921082, c = 4.639637159451443, total energy = -34.244373235992455

Attempting to perform relaxation using initial lattice constant guess of a = [2.80254124] Angstroms and c = 4.347704149196444 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.244373
         Iterations: 71
         Function evaluations: 149
Results for this minimization:
  a = 2.6892913414843767, c = 4.639637159553802, total energy = -34.24437323599244

Attempting to perform relaxation using initial lattice constant guess of a = [2.80254124] Angstroms and c = 4.576530683364678 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.244373
         Iterations: 71
         Function evaluations: 156
Results for this minimization:
  a = 2.689291327949161, c = 4.639637208605536, total energy = -34.244373235992434

Attempting to perform relaxation using initial lattice constant guess of a = [2.80254124] Angstroms and c = 4.805357217532912 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.244373
         Iterations: 78
         Function evaluations: 159
Results for this minimization:
  a = 2.6892913223942623, c = 4.639637183144778, total energy = -34.24437323599245

Attempting to perform relaxation using initial lattice constant guess of a = [2.80254124] Angstroms and c = 5.034183751701145 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.244373
         Iterations: 74
         Function evaluations: 156
Results for this minimization:
  a = 2.6892913327762775, c = 4.6396371402825825, total energy = -34.24437323599245

Attempting to perform relaxation using initial lattice constant guess of a = [2.80254124] Angstroms and c = 5.263010285869379 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.244373
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 2.689291336119301, c = 4.6396371624504, total energy = -34.24437323599243

Attempting to perform relaxation using initial lattice constant guess of a = [2.80254124] Angstroms and c = 5.491836820037613 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.122558
         Iterations: 63
         Function evaluations: 141
Results for this minimization:
  a = 2.8998344908078444, c = 4.5626484992098835, total energy = -34.12255816695095

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

 Final lattice Constants:
   a = 2.689291337958148 Angstroms, c = 4.639637168646818 Angstroms, c/a = 1.725227

 Total energy: -34.24437323599247 eV

 Cohesive energy: -8.561093308998117 eV/atom

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