Element = Lattice = Model = Element: Re
Lattice: hcp
Model: EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000
Computed model cutoff of 5.355937046557679 Angstroms
Computed isolated atomic energy of 0.0 eV for species Re

==============================================================================
==============================================================================
 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))

Optimization terminated successfully.
         Current function value: -32.118147
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.754272417037288, total energy = -32.118147169254435

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: -32.118147
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 2.7542723625898384, total energy = -32.11814716925443

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: -32.118147
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.7542723724967826, total energy = -32.118147169254435

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: -32.118147
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.7542723752558236, total energy = -32.11814716925446

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: -32.118147
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.7542724364902824, total energy = -32.11814716925439

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: -32.118147
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.7542723617516467, total energy = -32.11814716925445

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: -32.118147
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.7542723917402334, total energy = -32.11814716925446

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: -32.118147
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.754272403940559, total energy = -32.118147169254534

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: -32.118147
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.7542723540915164, total energy = -32.11814716925434

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: -32.118147
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.754272390040569, total energy = -32.11814716925448

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: -32.118147
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.754272390616825, total energy = -32.11814716925449

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: -32.118147
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.754272418445908, total energy = -32.11814716925441

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: -32.118147
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.7542723923921586, total energy = -32.11814716925452

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: -32.118147
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 2.7542723692953577, total energy = -32.11814716925442

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: -32.118147
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.754272446036339, total energy = -32.11814716925429

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: -32.118147
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.75427237279946, total energy = -32.11814716925447

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: -32.118147
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.7542724072933193, total energy = -32.11814716925448

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: -32.118147
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.754272375255822, total energy = -32.11814716925446

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: -32.118147
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.7542723728460237, total energy = -32.11814716925438

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: -32.118147
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.7542724364902824, total energy = -32.1181471692544

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: -32.118147
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.754272382846099, total energy = -32.11814716925448

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: -32.118147
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.754272407293319, total energy = -32.11814716925448

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: -32.118147
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.75427235979587, total energy = -32.11814716925442

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: -32.118147
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.7542723537422686, total energy = -32.11814716925436

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: -32.118147
         Iterations: 39
         Function evaluations: 87
Results for this minimization:
  a = 2.7542724534869194, total energy = -32.11814716925423

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: -32.118147
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.7542724039405546, total energy = -32.118147169254506

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: -32.118147
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.754272395597945, total energy = -32.11814716925446

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: 0.000000
         Iterations: 35
         Function evaluations: 102
Results for this minimization:
  a = 5.462499999999999, total energy = 0.0

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: 34
         Function evaluations: 99
Results for this minimization:
  a = 5.362500000000001, 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: 33
         Function evaluations: 97
Results for this minimization:
  a = 5.3812500000000005, 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: 98
Results for this minimization:
  a = 5.375, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.7542724] Angstroms and c = 3.5981664012176884 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.119446
         Iterations: 71
         Function evaluations: 154
Results for this minimization:
  a = 2.7611611281068, c = 4.477006259823339, total energy = -32.119445912568374

Attempting to perform relaxation using initial lattice constant guess of a = [2.7542724] Angstroms and c = 3.823051801293794 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.119446
         Iterations: 71
         Function evaluations: 157
Results for this minimization:
  a = 2.7611611674551186, c = 4.477006104046247, total energy = -32.11944591256832

Attempting to perform relaxation using initial lattice constant guess of a = [2.7542724] Angstroms and c = 4.0479372013698995 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.119446
         Iterations: 68
         Function evaluations: 145
Results for this minimization:
  a = 2.7611611231804356, c = 4.477006302117315, total energy = -32.119445912568416

Attempting to perform relaxation using initial lattice constant guess of a = [2.7542724] Angstroms and c = 4.272822601446006 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.119446
         Iterations: 68
         Function evaluations: 150
Results for this minimization:
  a = 2.7611611261196947, c = 4.47700622565179, total energy = -32.11944591256844

Attempting to perform relaxation using initial lattice constant guess of a = [2.7542724] Angstroms and c = 4.497708001522111 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.119446
         Iterations: 66
         Function evaluations: 146
Results for this minimization:
  a = 2.7611611147081705, c = 4.4770062668229595, total energy = -32.119445912568374

Attempting to perform relaxation using initial lattice constant guess of a = [2.7542724] Angstroms and c = 4.722593401598216 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.119446
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 2.7611611268409466, c = 4.477006323410901, total energy = -32.11944591256835

Attempting to perform relaxation using initial lattice constant guess of a = [2.7542724] Angstroms and c = 4.947478801674322 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.119446
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 2.7611611825107545, c = 4.477006110805103, total energy = -32.119445912568295

Attempting to perform relaxation using initial lattice constant guess of a = [2.7542724] Angstroms and c = 5.172364201750428 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.119446
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 2.761161124831081, c = 4.477006255939871, total energy = -32.119445912568395

Attempting to perform relaxation using initial lattice constant guess of a = [2.7542724] Angstroms and c = 5.397249601826533 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.119446
         Iterations: 73
         Function evaluations: 152
Results for this minimization:
  a = 2.76116113089192, c = 4.4770062362145175, total energy = -32.11944591256838

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

 Final lattice Constants:
   a = 2.7611611261196947 Angstroms, c = 4.47700622565179 Angstroms, c/a = 1.621422

 Total energy: -32.11944591256844 eV

 Cohesive energy: -8.02986147814211 eV/atom

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