Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000
Computed model cutoff of 5.9994400734827344 Angstroms
Computed isolated atomic energy of 0.0 eV for species Fe

==============================================================================
==============================================================================
 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: -15.811737
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.4330408196896345, total energy = -15.811737296766331

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: -15.811737
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.433040876756424, total energy = -15.811737296766399

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: -15.811737
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.433040854334832, total energy = -15.811737296766417

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: -15.811737
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.4330408751848154, total energy = -15.811737296766463

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: -15.811737
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.4330408699810526, total energy = -15.811737296766395

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: -15.811737
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.433040855731816, total energy = -15.811737296766426

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: -15.811737
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.433040890097618, total energy = -15.811737296766358

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: -15.811737
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.4330408437934237, total energy = -15.81173729676636

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: -15.811737
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.4330408573150635, total energy = -15.811737296766427

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: -15.471898
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.8039375002379527, total energy = -15.471897968586592

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: -15.471898
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.803937497863081, total energy = -15.471897968586584

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: -15.471898
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.803937502205372, total energy = -15.471897968586598

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: -15.471898
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.803937508165836, total energy = -15.471897968586568

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: -15.811737
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.433040901014465, total energy = -15.811737296766285

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: -15.471898
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.8039375186723188, total energy = -15.471897968586598

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: -15.811737
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.4330408589274146, total energy = -15.811737296766363

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: -15.811737
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.4330408621579407, total energy = -15.811737296766417

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: -15.811737
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.433040866832014, total energy = -15.811737296766363

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: -15.471898
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.8039374724030495, total energy = -15.471897968586523

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: -15.811737
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.433040902484205, total energy = -15.811737296766443

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: -15.811737
         Iterations: 37
         Function evaluations: 83
Results for this minimization:
  a = 2.4330408573150626, total energy = -15.811737296766426

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: -15.811737
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.433040857408197, total energy = -15.81173729676636

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: -15.471898
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.8039374945219575, total energy = -15.471897968586582

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: -15.471898
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.8039374967338517, total energy = -15.471897968586566

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: -15.811737
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.433040888421232, total energy = -15.811737296766342

Attempting to perform relaxation using initial lattice constant guess of a = 4.625 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 = 4.625 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 = 4.75 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 = 4.75 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 = 4.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.811737
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.433040897641327, total energy = -15.811737296766374

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: -15.811737
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.4330408573150635, total energy = -15.811737296766431

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: -15.471898
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.803937483578915, total energy = -15.471897968586577

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: -15.471898
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.803937501704784, total energy = -15.4718979685866

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: -15.811737
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.4330408779904262, total energy = -15.811737296766497

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: -15.811737
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.433040854334827, total energy = -15.811737296766434

Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.811737
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.4330408331006765, total energy = -15.811737296766305

Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.471898
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8039375022053665, total energy = -15.47189796858659

Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.811737
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 2.4330408593406876, total energy = -15.811737296766394

Attempting to perform relaxation using initial lattice constant guess of a = 6.0 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 = 6.300000000000001, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.43304088] Angstroms and c = 3.1785112930185213 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.892285
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 2.412669990845539, c = 4.160927530480732, total energy = -15.892285028448796

Attempting to perform relaxation using initial lattice constant guess of a = [2.43304088] Angstroms and c = 3.377168248832179 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.892285
         Iterations: 67
         Function evaluations: 149
Results for this minimization:
  a = 2.412670014953815, c = 4.1609274993348615, total energy = -15.892285028448809

Attempting to perform relaxation using initial lattice constant guess of a = [2.43304088] Angstroms and c = 3.5758252046458368 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.892285
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 2.412669989597324, c = 4.160927487618129, total energy = -15.892285028448814

Attempting to perform relaxation using initial lattice constant guess of a = [2.43304088] Angstroms and c = 3.7744821604594945 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.892285
         Iterations: 63
         Function evaluations: 139
Results for this minimization:
  a = 2.412669969642554, c = 4.1609275364121885, total energy = -15.892285028448724

Attempting to perform relaxation using initial lattice constant guess of a = [2.43304088] Angstroms and c = 3.973139116273152 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.892285
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 2.4126700003895913, c = 4.160927456751562, total energy = -15.892285028448827

Attempting to perform relaxation using initial lattice constant guess of a = [2.43304088] Angstroms and c = 4.17179607208681 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.892285
         Iterations: 69
         Function evaluations: 148
Results for this minimization:
  a = 2.412670032093583, c = 4.160927501708784, total energy = -15.892285028448757

Attempting to perform relaxation using initial lattice constant guess of a = [2.43304088] Angstroms and c = 4.370453027900467 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.892285
         Iterations: 74
         Function evaluations: 163
Results for this minimization:
  a = 2.4126700104131933, c = 4.160927496131899, total energy = -15.892285028448784

Attempting to perform relaxation using initial lattice constant guess of a = [2.43304088] Angstroms and c = 4.569109983714125 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.149875
         Iterations: 78
         Function evaluations: 163
Results for this minimization:
  a = 2.364330633400424, c = 5.123339295751412, total energy = -16.14987523368516

Attempting to perform relaxation using initial lattice constant guess of a = [2.43304088] Angstroms and c = 4.7677669395277835 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.149875
         Iterations: 69
         Function evaluations: 151
Results for this minimization:
  a = 2.364330629351743, c = 5.123339213060113, total energy = -16.14987523368511

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

 Final lattice Constants:
   a = 2.364330633400424 Angstroms, c = 5.123339295751412 Angstroms, c/a = 2.166930

 Total energy: -16.14987523368516 eV

 Cohesive energy: -4.03746880842129 eV/atom

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