Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000
Computed model cutoff of 3.459998326748621 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))

Optimization terminated successfully.
         Current function value: -17.052499
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.5540767744183572, total energy = -17.052498969063773

Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -17.052499
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.554076765477658, total energy = -17.052498969063773

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: -17.052499
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.5540767810307443, total energy = -17.052498969063773

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: -17.052499
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5540767792612353, total energy = -17.05249896906377

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: -17.052499
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5540767710655956, total energy = -17.052498969063773

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: -17.052499
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.554076756536963, total energy = -17.052498969063763

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: -17.052499
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5540767742320907, total energy = -17.052498969063773

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: -17.052499
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5540767777711153, total energy = -17.052498969063773

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: -17.052499
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.554076783359052, total energy = -17.052498969063773

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: -17.052499
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.5540767695754774, total energy = -17.05249896906377

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: -17.052499
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.554076768830419, total energy = -17.05249896906377

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: -17.052499
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.5540767782949834, total energy = -17.052498969063773

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: -17.052499
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.554076768225059, total energy = -17.052498969063777

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: -17.052499
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 2.554076779691968, total energy = -17.05249896906377

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: -17.052499
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.554076775163411, total energy = -17.05249896906377

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: -17.052499
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.5540767773985857, total energy = -17.05249896906377

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: -17.052499
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.5540767654776566, total energy = -17.052498969063773

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: -17.052499
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.554076765663922, total energy = -17.05249896906377

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: -17.052499
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.554076763498596, total energy = -17.052498969063773

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: -17.052499
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.554076782241463, total energy = -17.052498969063773

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: -17.052499
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.5540767722763116, total energy = -17.05249896906377

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.55407677] Angstroms and c = 3.336631917892315 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.052565
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 2.5556779992470853, c = 4.1655661980482215, total energy = -17.052565134478193

Attempting to perform relaxation using initial lattice constant guess of a = [2.55407677] Angstroms and c = 3.5451714127605847 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.052565
         Iterations: 70
         Function evaluations: 148
Results for this minimization:
  a = 2.5556780084252835, c = 4.1655662039633565, total energy = -17.052565134478197

Attempting to perform relaxation using initial lattice constant guess of a = [2.55407677] Angstroms and c = 3.753710907628854 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.052565
         Iterations: 71
         Function evaluations: 150
Results for this minimization:
  a = 2.5556780083190196, c = 4.165566168430972, total energy = -17.052565134478193

Attempting to perform relaxation using initial lattice constant guess of a = [2.55407677] Angstroms and c = 3.9622504024971237 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.052565
         Iterations: 67
         Function evaluations: 140
Results for this minimization:
  a = 2.555678015506939, c = 4.165566166251972, total energy = -17.052565134478193

Attempting to perform relaxation using initial lattice constant guess of a = [2.55407677] Angstroms and c = 4.170789897365394 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.052565
         Iterations: 66
         Function evaluations: 138
Results for this minimization:
  a = 2.555678016055455, c = 4.165566161818681, total energy = -17.052565134478193

Attempting to perform relaxation using initial lattice constant guess of a = [2.55407677] Angstroms and c = 4.379329392233663 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.052565
         Iterations: 72
         Function evaluations: 148
Results for this minimization:
  a = 2.555678011281401, c = 4.165566179433794, total energy = -17.052565134478193

Attempting to perform relaxation using initial lattice constant guess of a = [2.55407677] Angstroms and c = 4.587868887101932 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.052565
         Iterations: 68
         Function evaluations: 144
Results for this minimization:
  a = 2.5556780016194995, c = 4.16556617954623, total energy = -17.052565134478193

Attempting to perform relaxation using initial lattice constant guess of a = [2.55407677] Angstroms and c = 4.796408381970202 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.052565
         Iterations: 74
         Function evaluations: 157
Results for this minimization:
  a = 2.5556780079951915, c = 4.165566205252311, total energy = -17.052565134478193

Attempting to perform relaxation using initial lattice constant guess of a = [2.55407677] Angstroms and c = 5.004947876838472 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.052565
         Iterations: 74
         Function evaluations: 160
Results for this minimization:
  a = 2.555678001037763, c = 4.1655662608676405, total energy = -17.052565134478186

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

 Final lattice Constants:
   a = 2.5556780084252835 Angstroms, c = 4.1655662039633565 Angstroms, c/a = 1.629926

 Total energy: -17.052565134478197 eV

 Cohesive energy: -4.263141283619549 eV/atom

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