Element = Lattice = Model = Element: Cr
Lattice: hcp
Model: Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001
Computed model cutoff of 4.112800005935173 Angstroms
Computed isolated atomic energy of -0.0004353461 eV for species Cr

==============================================================================
==============================================================================
 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: -15.751706
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.598237084411088, total energy = -15.751706439079795

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: -15.751706
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.598237070441246, total energy = -15.751706439079797

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: -15.751706
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5982370749115944, total energy = -15.751706439079797

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: -15.751706
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.598237064480787, total energy = -15.75170643907979

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: -15.751706
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.598237074911596, total energy = -15.751706439079799

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: -15.751706
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5982370764017126, total energy = -15.751706439079793

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: -15.751706
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.598237079381944, total energy = -15.751706439079799

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: -15.751706
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.5982370721176267, total energy = -15.751706439079793

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: -15.751706
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.5982370793819443, total energy = -15.751706439079797

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: -15.751706
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.598237071326003, total energy = -15.751706439079795

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: -15.751706
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.5982370721176267, total energy = -15.751706439079793

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: -15.751706
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.5982370749115944, total energy = -15.751706439079793

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: -15.751706
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.5982370749115944, total energy = -15.751706439079793

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: -15.751706
         Iterations: 32
         Function evaluations: 72
Results for this minimization:
  a = 2.5982370793819434, total energy = -15.751706439079792

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: -15.751706
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.598237080872059, total energy = -15.75170643907979

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: -15.751706
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.598237079381942, total energy = -15.751706439079792

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: -15.751706
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.598237079381941, total energy = -15.751706439079792

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: -15.751706
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.598237080965191, total energy = -15.751706439079792

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: -15.751706
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5982370794285083, total energy = -15.75170643907979

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: -15.751706
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.598237073951166, total energy = -15.75170643907979

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: -15.751706
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.598237079381942, total energy = -15.751706439079793

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: -15.751706
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5982370793819407, total energy = -15.751706439079792

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: -15.751706
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5982370749115944, total energy = -15.751706439079788

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: -15.751706
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 2.598237076948859, total energy = -15.751706439079788

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: -15.751706
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.5982370793819416, total energy = -15.751706439079788

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: -15.751706
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.59823708496988, total energy = -15.75170643907979

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 3.394322700967959 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 73
         Function evaluations: 149
Results for this minimization:
  a = 2.598237083177093, c = 4.242903400778264, total energy = -15.751706439079786

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 3.6064678697784567 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 74
         Function evaluations: 155
Results for this minimization:
  a = 2.598237075627295, c = 4.242903383959048, total energy = -15.751706439079793

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 3.8186130385889543 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 2.5982370760695526, c = 4.242903355817831, total energy = -15.751706439079788

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 4.030758207399452 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 66
         Function evaluations: 145
Results for this minimization:
  a = 2.5982370757056925, c = 4.2429033777737954, total energy = -15.75170643907979

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 4.2429033762099495 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 59
         Function evaluations: 130
Results for this minimization:
  a = 2.5982370742454153, c = 4.2429033985048346, total energy = -15.75170643907979

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 4.455048545020447 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 70
         Function evaluations: 151
Results for this minimization:
  a = 2.598237058577661, c = 4.242903405630921, total energy = -15.751706439079788

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 4.667193713830945 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 71
         Function evaluations: 147
Results for this minimization:
  a = 2.5982370804329515, c = 4.242903398678234, total energy = -15.75170643907979

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 4.879338882641442 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 69
         Function evaluations: 151
Results for this minimization:
  a = 2.5982370757290405, c = 4.242903377192146, total energy = -15.75170643907979

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 5.09148405145194 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 76
         Function evaluations: 157
Results for this minimization:
  a = 2.5982370763629046, c = 4.24290338097013, total energy = -15.751706439079792

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

 Final lattice Constants:
   a = [2.59823707] Angstroms, c = [4.24290338] Angstroms, c/a = 1.632993

 Total energy: -15.751706439079799 eV

 Cohesive energy: -3.9379266097699497 eV/atom

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