Element = Lattice = Model = Element: Cr
Lattice: hcp
Model: Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000
Computed model cutoff of 4.2011999860033775 Angstroms
Computed isolated atomic energy of 0.0 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: -15.221125
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.658723962306979, total energy = -15.221125427939503

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: -15.221125
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 2.65872395967599, total energy = -15.221125427939501

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: -15.221125
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.6587239736691117, total energy = -15.2211254279395

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: -15.221125
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.658723974949686, total energy = -15.221125427939505

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: -15.221125
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.65872397720814, total energy = -15.2211254279395

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: -15.221125
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.6587239902466555, total energy = -15.221125427939485

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: -15.221125
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.6587239737622443, total energy = -15.221125427939498

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: -15.221125
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.6587239699438214, total energy = -15.221125427939498

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: -15.221125
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.658723977953197, total energy = -15.221125427939498

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: -15.221125
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.658723974414171, total energy = -15.221125427939494

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: -15.221125
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.6587239699438223, total energy = -15.2211254279395

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: -15.221125
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.658723957627082, total energy = -15.221125427939496

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: -15.221125
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.6587239764630795, total energy = -15.221125427939498

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: -15.221125
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.6587239871267228, total energy = -15.221125427939496

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: -15.221125
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.6587239705957475, total energy = -15.221125427939503

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: -15.221125
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.658723969198764, total energy = -15.221125427939501

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: -15.221125
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.658723986148833, total energy = -15.221125427939498

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: -15.221125
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.658723969361745, total energy = -15.2211254279395

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: -15.221125
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.6587239854037756, total energy = -15.22112542793949

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: -15.221125
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.658723964076488, total energy = -15.221125427939496

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: -15.221125
         Iterations: 35
         Function evaluations: 72
Results for this minimization:
  a = 2.6587239753920575, total energy = -15.2211254279395

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: -15.221125
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.6587239831598692, total energy = -15.221125427939498

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: -15.221125
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.658723972737789, total energy = -15.221125427939498

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: -15.221125
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.6587239691987605, total energy = -15.221125427939496

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: -15.221125
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.658723986148833, total energy = -15.22112542793949

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: -15.221125
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.658723971620203, total energy = -15.2211254279395

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: -15.221125
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.6587239708518586, total energy = -15.221125427939493

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.65872397] Angstroms and c = 3.473342456283187 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.221125
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 2.658723980101516, c = 4.341678046938078, total energy = -15.221125427939498

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872397] Angstroms and c = 3.690426359800886 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.221125
         Iterations: 74
         Function evaluations: 153
Results for this minimization:
  a = 2.6587239746357545, c = 4.341678064640719, total energy = -15.2211254279395

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872397] Angstroms and c = 3.907510263318585 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.221125
         Iterations: 70
         Function evaluations: 144
Results for this minimization:
  a = 2.6587239720561735, c = 4.3416780447595915, total energy = -15.221125427939498

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872397] Angstroms and c = 4.1245941668362835 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.221125
         Iterations: 65
         Function evaluations: 141
Results for this minimization:
  a = 2.6587239706099663, c = 4.341678070357807, total energy = -15.221125427939505

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872397] Angstroms and c = 4.341678070353983 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.221125
         Iterations: 62
         Function evaluations: 138
Results for this minimization:
  a = 2.658723955143128, c = 4.341678056324236, total energy = -15.221125427939494

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872397] Angstroms and c = 4.5587619738716825 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.221125
         Iterations: 71
         Function evaluations: 148
Results for this minimization:
  a = 2.6587239725972025, c = 4.341678065244999, total energy = -15.221125427939498

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872397] Angstroms and c = 4.775845877389381 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.221125
         Iterations: 68
         Function evaluations: 144
Results for this minimization:
  a = 2.658723964129372, c = 4.341678064048347, total energy = -15.221125427939496

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872397] Angstroms and c = 4.99292978090708 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.221125
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 2.6587239671298106, c = 4.3416780617620105, total energy = -15.221125427939498

Attempting to perform relaxation using initial lattice constant guess of a = [2.65872397] Angstroms and c = 5.210013684424779 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.221125
         Iterations: 69
         Function evaluations: 147
Results for this minimization:
  a = 2.6587239821552435, c = 4.341678059287817, total energy = -15.2211254279395

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

 Final lattice Constants:
   a = [2.65872397] Angstroms, c = [4.34167807] Angstroms, c/a = 1.632993

 Total energy: -15.221125427939505 eV

 Cohesive energy: -3.8052813569848762 eV/atom

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