Element = Lattice = Model = Element: W
Lattice: hcp
Model: EAM_Dynamo_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_000
Computed model cutoff of 5.459501457959426 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 "compute" failed.
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 "compute" failed.
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 "compute" failed.
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 "compute" failed.
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: -34.101701
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.77801802158356, total energy = -34.10170081995078

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: -34.101701
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.77801801483729, total energy = -34.10170081995074

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: -34.101701
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.778018022235483, total energy = -34.10170081995074

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: -34.101701
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.778018005657941, total energy = -34.10170081995072

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: -34.101701
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.778018021397294, total energy = -34.10170081995077

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: -34.101701
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.7780180916073745, total energy = -34.1017008199508

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: -34.101701
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.7780181109905255, total energy = -34.101700819950715

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: -34.101701
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.7780179992318144, total energy = -34.10170081995073

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: -34.101701
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.778018086683005, total energy = -34.10170081995074

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: -34.101701
         Iterations: 32
         Function evaluations: 72
Results for this minimization:
  a = 2.7780180294066663, total energy = -34.10170081995076

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: -34.101701
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.7780180897563684, total energy = -34.10170081995077

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: -34.101701
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.7780180666595697, total energy = -34.10170081995078

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: -34.101701
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.7780180215835566, total energy = -34.101700819950715

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: -34.101701
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.7780180983245373, total energy = -34.10170081995075

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: -34.101701
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.778018012340179, total energy = -34.101700819950715

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: -34.101701
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 2.7780181646347035, total energy = -34.101700819950594

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: -34.101701
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.7780180222354813, total energy = -34.101700819950715

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: -34.101701
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.778018051083198, total energy = -34.10170081995072

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: -34.101701
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.7780180155241396, total energy = -34.10170081995083

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: -34.101701
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.7780180692439878, total energy = -34.101700819950736

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: -34.101701
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.778018033504485, total energy = -34.10170081995073

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: -34.101701
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.778018091293054, total energy = -34.10170081995078

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: -34.101701
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.7780181646347026, total energy = -34.101700819950594

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: -34.101701
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.7780181157868356, total energy = -34.10170081995074

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: -34.101701
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 2.778018110990521, total energy = -34.10170081995073

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: -34.101701
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.7780179958208455, total energy = -34.10170081995071

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: -34.101701
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.7780179992318166, total energy = -34.10170081995073

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 = [2.77801802] Angstroms and c = 3.629187538289739 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.249424
         Iterations: 77
         Function evaluations: 159
Results for this minimization:
  a = 2.6854642972132963, c = 4.629050912967632, total energy = -34.24942382829701

Attempting to perform relaxation using initial lattice constant guess of a = [2.77801802] Angstroms and c = 3.856011759432848 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.249424
         Iterations: 79
         Function evaluations: 170
Results for this minimization:
  a = 2.68546430878464, c = 4.629050931123405, total energy = -34.249423828297

Attempting to perform relaxation using initial lattice constant guess of a = [2.77801802] Angstroms and c = 4.082835980575957 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.085062
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 2.910485408286256, c = 4.555578494507456, total energy = -34.08506206399012

Attempting to perform relaxation using initial lattice constant guess of a = [2.77801802] Angstroms and c = 4.3096602017190655 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.249424
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 2.685464280657432, c = 4.629050839881048, total energy = -34.24942382829692

Attempting to perform relaxation using initial lattice constant guess of a = [2.77801802] Angstroms and c = 4.536484422862174 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.249424
         Iterations: 76
         Function evaluations: 162
Results for this minimization:
  a = 2.685464312092925, c = 4.629050835449572, total energy = -34.24942382829702

Attempting to perform relaxation using initial lattice constant guess of a = [2.77801802] Angstroms and c = 4.763308644005283 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.249424
         Iterations: 75
         Function evaluations: 156
Results for this minimization:
  a = 2.6854643021974285, c = 4.629050896557029, total energy = -34.249423828297004

Attempting to perform relaxation using initial lattice constant guess of a = [2.77801802] Angstroms and c = 4.990132865148392 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.249424
         Iterations: 75
         Function evaluations: 155
Results for this minimization:
  a = 2.685464282940656, c = 4.629050883013802, total energy = -34.24942382829698

Attempting to perform relaxation using initial lattice constant guess of a = [2.77801802] Angstroms and c = 5.216957086291501 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.249424
         Iterations: 93
         Function evaluations: 188
Results for this minimization:
  a = 2.6854643092542205, c = 4.62905086137844, total energy = -34.24942382829699

Attempting to perform relaxation using initial lattice constant guess of a = [2.77801802] Angstroms and c = 5.44378130743461 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.085062
         Iterations: 76
         Function evaluations: 161
Results for this minimization:
  a = 2.9104854175139185, c = 4.555578492455043, total energy = -34.0850620639901

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

 Final lattice Constants:
   a = 2.685464312092925 Angstroms, c = 4.629050835449572 Angstroms, c/a = 1.723743

 Total energy: -34.24942382829702 eV

 Cohesive energy: -8.562355957074255 eV/atom

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