Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_000
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: 81
Results for this minimization:
  a = 2.584979867935184, total energy = -16.01775960909811

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: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.5849798536160957, total energy = -16.017759609098118

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: 81
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: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.5849798976094513, total energy = -16.017759609098086

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: 79
Results for this minimization:
  a = 2.5849798679351834, total energy = -16.017759609098096

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: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.584979874576676, total energy = -16.017759609098103

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: 77
Results for this minimization:
  a = 2.584979870915413, total energy = -16.0177596090981

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 = 2.5849798489362, total energy = -16.017759609098096

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: 75
Results for this minimization:
  a = 2.584979870915414, total energy = -16.017759609098093

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: 75
Results for this minimization:
  a = 2.584979883139023, total energy = -16.01775960909809

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: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.5849798535113226, total energy = -16.017759609098103

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: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.584979845397174, total energy = -16.0177596090981

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 = 2.584979892009869, total energy = -16.017759609098082

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: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.5849798500537875, total energy = -16.017759609098086

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: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.584979856887366, total energy = -16.017759609098093

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: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5849798234179606, 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 = -16.01775960909809

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: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5849798711715266, total energy = -16.017759609098096

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: 75
Results for this minimization:
  a = 2.5849798737443037, 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: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.584979825903427, total energy = -16.017759609098086

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: 78
Results for this minimization:
  a = 2.584979870915411, total energy = -16.017759609098093

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: 81
Results for this minimization:
  a = 2.5849798704963156, total energy = -16.01775960909809

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 = 2.584979851730168, total energy = -16.01775960909809

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: 79
Results for this minimization:
  a = 2.584979858482254, total energy = -16.017759609098096

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 = 2.5849798694252955, total energy = -16.017759609098093

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: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5849798686685985, total energy = -16.017759609098086

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: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5849798479117423, total energy = -16.01775960909809

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: 79
Results for this minimization:
  a = 2.5849798787385225, total energy = -16.017759609098082

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: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.584979853406544, total energy = -16.0177596090981

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: 80
Results for this minimization:
  a = 2.584979867719811, total energy = -16.017759609098096

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: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.58497984185815, total energy = -16.017759609098093

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: 84
Results for this minimization:
  a = 2.584979883581397, total energy = -16.017759609098086

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: 41
         Function evaluations: 89
Results for this minimization:
  a = 2.5849798670969903, total energy = -16.017759609098096

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: 83
Results for this minimization:
  a = 2.5849798172712273, total energy = -16.017759609098075

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: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5849798500537857, total energy = -16.017759609098082

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: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5849798487965034, total energy = -16.017759609098096

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.58497985] Angstroms and c = 3.3770035395913536 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 2.620636432835664, c = 4.145280457750588, total energy = -16.019708118143306

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497985] Angstroms and c = 3.5880662608158134 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 2.620636437014059, c = 4.145280448568414, total energy = -16.019708118143306

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497985] Angstroms and c = 3.799128982040273 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 68
         Function evaluations: 143
Results for this minimization:
  a = 2.6206365081937433, c = 4.145280378467236, total energy = -16.01970811814331

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497985] Angstroms and c = 4.0101917032647325 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 64
         Function evaluations: 141
Results for this minimization:
  a = 2.620636464562442, c = 4.145280448846324, total energy = -16.019708118143313

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497985] Angstroms and c = 4.221254424489192 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 71
         Function evaluations: 149
Results for this minimization:
  a = 2.620636459447063, c = 4.145280443081354, total energy = -16.019708118143313

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497985] Angstroms and c = 4.432317145713652 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 66
         Function evaluations: 142
Results for this minimization:
  a = 2.620636470621102, c = 4.14528039667308, total energy = -16.019708118143317

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497985] Angstroms and c = 4.643379866938112 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 69
         Function evaluations: 145
Results for this minimization:
  a = 2.620636458590396, c = 4.145280490632707, total energy = -16.019708118143313

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497985] Angstroms and c = 4.854442588162572 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 72
         Function evaluations: 156
Results for this minimization:
  a = 2.620636525500707, c = 4.145280280459398, total energy = -16.019708118143306

Attempting to perform relaxation using initial lattice constant guess of a = [2.58497985] Angstroms and c = 5.0655053093870315 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.019708
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 2.6206365271963605, c = 4.14528026688421, total energy = -16.019708118143306

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

 Final lattice Constants:
   a = 2.620636470621102 Angstroms, c = 4.14528039667308 Angstroms, c/a = 1.581784

 Total energy: -16.019708118143317 eV

 Cohesive energy: -4.004927029535829 eV/atom

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