Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001
Computed model cutoff of 5.300000003278271 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: -16.017760
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.5849799156189, total energy = -16.017759609098107

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: -16.017760
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.5849798540351907, total energy = -16.01775960909813

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: -16.017760
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.5849798917770386, total energy = -16.017759609098086

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: -16.017760
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.584979883139028, total energy = -16.01775960909812

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: -16.017760
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.5849798679351834, total energy = -16.017759609098103

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: -16.017760
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5849798544484663, total energy = -16.017759609098107

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: -16.017760
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.584979871567339, total energy = -16.017759609098114

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: -16.017760
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5849798559211195, total energy = -16.017759609098103

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: -16.017760
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.584979870915414, total energy = -16.01775960909811

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: -16.017760
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.5849798479117454, total energy = -16.01775960909811

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: -16.017760
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.5849798536160966, total energy = -16.01775960909812

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: -16.017760
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.5849798781331623, total energy = -16.017759609098103

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: -16.017760
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.5849798917770386, total energy = -16.017759609098096

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: -16.017760
         Iterations: 33
         Function evaluations: 74
Results for this minimization:
  a = 2.584979842230678, total energy = -16.01775960909811

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: -16.017760
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5849798831390225, total energy = -16.01775960909811

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: -16.017760
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5849798244889812, total energy = -16.01775960909809

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: -16.017760
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.58497986793518, total energy = -16.0177596090981

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: -16.017760
         Iterations: 35
         Function evaluations: 72
Results for this minimization:
  a = 2.5849798740819097, total energy = -16.017759609098093

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: -16.017760
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5849798544484637, total energy = -16.0177596090981

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: -16.017760
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.5849798483774054, total energy = -16.017759609098103

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: -16.017760
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.584979871567337, total energy = -16.017759609098107

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: -16.017760
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.584979852940885, total energy = -16.017759609098118

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: -16.017760
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5849798489362, total energy = -16.017759609098096

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: -16.017760
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.584979877248404, total energy = -16.0177596090981

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: -16.017760
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5849798679351794, total energy = -16.017759609098103

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: -16.017760
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5849798632902106, total energy = -16.01775960909809

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: -16.017760
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.584979847911742, total energy = -16.017759609098107

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: -16.017760
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5849798917770386, total energy = -16.017759609098096

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: -16.017760
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.584979856654531, total energy = -16.017759609098132

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: -16.017760
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.584979867881337, total energy = -16.01775960909811

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: -16.017760
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.584979877248408, total energy = -16.017759609098107

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: -16.017760
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.5849798981100296, total energy = -16.017759609098107

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: -16.017760
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5849798917770386, total energy = -16.017759609098093

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: -16.017760
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 2.5849798172712273, total energy = -16.01775960909809

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: -16.017760
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.584979842230676, total energy = -16.017759609098107

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: -16.017760
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.5849797867238546, total energy = -16.017759609098054

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.58497986] Angstroms and c = 3.377003543560749 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 2.620636537256667, c = 4.145280342933623, total energy = -16.019708118143324

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497986] Angstroms and c = 3.5880662650332957 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 68
         Function evaluations: 150
Results for this minimization:
  a = 2.62063647165982, c = 4.1452803445310895, total energy = -16.019708118143313

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497986] Angstroms and c = 3.7991289865058424 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 68
         Function evaluations: 150
Results for this minimization:
  a = 2.620636468231902, c = 4.1452804016287, total energy = -16.019708118143328

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497986] Angstroms and c = 4.0101917079783895 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 65
         Function evaluations: 146
Results for this minimization:
  a = 2.620636490705473, c = 4.145280379120979, total energy = -16.019708118143324

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497986] Angstroms and c = 4.221254429450935 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 66
         Function evaluations: 138
Results for this minimization:
  a = 2.6206365478931968, c = 4.145280313569032, total energy = -16.01970811814332

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497986] Angstroms and c = 4.432317150923483 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 2.620636524644982, c = 4.145280317985823, total energy = -16.019708118143328

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497986] Angstroms and c = 4.643379872396029 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 68
         Function evaluations: 146
Results for this minimization:
  a = 2.6206364844775045, c = 4.145280417332125, total energy = -16.01970811814333

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497986] Angstroms and c = 4.854442593868576 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 75
         Function evaluations: 160
Results for this minimization:
  a = 2.6206365150079707, c = 4.145280405731415, total energy = -16.019708118143313

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497986] Angstroms and c = 5.065505315341122 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 71
         Function evaluations: 154
Results for this minimization:
  a = 2.62063639779583, c = 4.145280495715569, total energy = -16.019708118143313

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

 Final lattice Constants:
   a = 2.6206364844775045 Angstroms, c = 4.145280417332125 Angstroms, c/a = 1.581784

 Total energy: -16.01970811814333 eV

 Cohesive energy: -4.004927029535833 eV/atom

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