Element = Lattice = Model = Element: Cr
Lattice: hcp
Model: Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000
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: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5982370704412494, total energy = -15.751706439079793

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: 80
Results for this minimization:
  a = 2.598237070441246, total energy = -15.751706439079788

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: 82
Results for this minimization:
  a = 2.598237082362175, total energy = -15.75170643907979

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: 79
Results for this minimization:
  a = 2.5982370747253354, total energy = -15.751706439079793

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: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5982370659709, total energy = -15.751706439079792

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: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5982370664132777, total energy = -15.75170643907979

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 = 2.5982370715588345, total energy = -15.75170643907979

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: 75
Results for this minimization:
  a = 2.5982370735146105, total energy = -15.751706439079788

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 = 2.5982370764017118, total energy = -15.75170643907979

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: 72
Results for this minimization:
  a = 2.5982370689511303, total energy = -15.751706439079786

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: 74
Results for this minimization:
  a = 2.5982370706507933, total energy = -15.75170643907979

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 = -15.751706439079792

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: 68
Results for this minimization:
  a = 2.5982370749115944, total energy = -15.75170643907979

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: 70
Results for this minimization:
  a = 2.5982370793819434, total energy = -15.75170643907979

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: 69
Results for this minimization:
  a = 2.5982370767742395, total energy = -15.751706439079788

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: 73
Results for this minimization:
  a = 2.5982370708137745, total energy = -15.75170643907979

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 = 2.5982370751909896, total energy = -15.75170643907979

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: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.598237075144425, 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: 75
Results for this minimization:
  a = 2.5982370715588328, total energy = -15.751706439079788

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: 75
Results for this minimization:
  a = 2.598237074108327, 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: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5982370800338677, total energy = -15.75170643907979

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: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.5982370847836114, total energy = -15.75170643907979

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: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.5982370815472677, 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: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.5982370782119655, total energy = -15.751706439079792

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: 75
Results for this minimization:
  a = 2.598237073421477, total energy = -15.751706439079792

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: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5982370711397396, total energy = -15.751706439079795

==============================================================================
==============================================================================
 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 = 3.394322696040426 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 2.598237077461947, c = 4.242903385259185, total energy = -15.751706439079793

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 3.6064678645429527 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 77
         Function evaluations: 167
Results for this minimization:
  a = 2.5982370604555376, c = 4.242903381960757, total energy = -15.751706439079786

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 3.8186130330454793 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 68
         Function evaluations: 145
Results for this minimization:
  a = 2.5982370660813334, c = 4.242903370046556, total energy = -15.75170643907979

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 4.0307582015480055 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 66
         Function evaluations: 140
Results for this minimization:
  a = 2.5982370715158374, c = 4.242903378152858, total energy = -15.75170643907979

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 4.2429033700505325 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 65
         Function evaluations: 139
Results for this minimization:
  a = 2.5982370736388924, c = 4.242903369589133, total energy = -15.751706439079792

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 4.45504853855306 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 70
         Function evaluations: 144
Results for this minimization:
  a = 2.5982370754732758, c = 4.242903369103553, total energy = -15.75170643907979

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 4.667193707055586 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 70
         Function evaluations: 154
Results for this minimization:
  a = 2.5982370731942055, c = 4.2429033704237735, total energy = -15.751706439079788

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 4.879338875558112 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 2.5982370742373213, c = 4.242903356819941, total energy = -15.751706439079792

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 5.091484044060639 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 2.598237077884038, c = 4.242903364782045, total energy = -15.751706439079793

Attempting to perform relaxation using initial lattice constant guess of a = [2.59823707] Angstroms and c = 5.303629212563166 = ([2.04124145] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.751706
         Iterations: 72
         Function evaluations: 157
Results for this minimization:
  a = 2.598237073024978, c = 4.242903362009304, total energy = -15.75170643907979

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

 Final lattice Constants:
   a = [2.59823707] Angstroms, c = [4.24290337] Angstroms, c/a = 1.632993

 Total energy: -15.751706439079795 eV

 Cohesive energy: -3.937926609769949 eV/atom

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