Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000
Computed model cutoff of 5.299999743923561 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: -15.585508
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.5841415643692045, total energy = -15.585507506249881

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: -15.585508
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.584141579270363, total energy = -15.585507506249883

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: -15.585508
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.584141615778208, total energy = -15.5855075062499

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: -15.585508
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.584141606837516, total energy = -15.5855075062499

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: -15.585508
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.5841415792703653, total energy = -15.58550750624988

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: -15.585508
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.584141571819784, total energy = -15.585507506249867

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: -15.585508
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5841416142880926, total energy = -15.585507506249908

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: -15.585508
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.5841415468603373, total energy = -15.585507506249822

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: -15.585508
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.5841415643692027, total energy = -15.585507506249883

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: -15.585508
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.58414161328692, total energy = -15.585507506249868

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: -15.585508
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.584141579270364, total energy = -15.585507506249876

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: -15.585508
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.5841415952891107, total energy = -15.585507506249854

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: -15.585508
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.584141615778208, total energy = -15.585507506249897

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: -15.585508
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.584141587966587, total energy = -15.585507506249884

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: -15.585508
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.5841416068375107, total energy = -15.585507506249892

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: -15.585508
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 2.5841415781527752, total energy = -15.58550750624989

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: -15.585508
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.584141579270362, total energy = -15.58550750624989

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: -15.585508
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.584141558036208, total energy = -15.58550750624985

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: -15.585508
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5841415718197815, total energy = -15.585507506249877

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: -15.585508
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5841416048351675, total energy = -15.58550750624987

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: -15.585508
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5841415856033554, total energy = -15.585507506249886

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: -15.585508
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 2.5841415919363486, total energy = -15.585507506249906

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: -15.585508
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.584141558036208, total energy = -15.585507506249845

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: -15.585508
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.5841415991075305, total energy = -15.585507506249893

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: -15.585508
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5841415643692, total energy = -15.585507506249881

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: -15.585508
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.5841416088864215, total energy = -15.585507506249852

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: -15.585508
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.584141613286917, total energy = -15.585507506249865

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: -15.585508
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.584141619503498, total energy = -15.585507506249886

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: -15.585508
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.584141660522432, total energy = -15.585507506249877

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: -15.585508
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.584141594893297, total energy = -15.585507506249858

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: -15.585508
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.584141574497336, total energy = -15.585507506249838

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: -15.585508
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.584141610562798, total energy = -15.585507506249876

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: -15.585508
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.584141615778208, total energy = -15.585507506249899

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: -15.585508
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.5841415818780615, total energy = -15.585507506249865

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: -15.585508
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.584141619503496, total energy = -15.585507506249884

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: -15.585508
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5841415731818436, total energy = -15.585507506249844

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.58414161] Angstroms and c = 3.3759084683188516 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 69
         Function evaluations: 151
Results for this minimization:
  a = 2.6054469790836516, c = 4.167550136506814, total energy = -15.587249262042706

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414161] Angstroms and c = 3.58690274758878 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 72
         Function evaluations: 160
Results for this minimization:
  a = 2.605446988805614, c = 4.167550115577891, total energy = -15.587249262042755

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414161] Angstroms and c = 3.7978970268587084 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 61
         Function evaluations: 137
Results for this minimization:
  a = 2.6054470650992827, c = 4.167550037512839, total energy = -15.587249262042683

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414161] Angstroms and c = 4.008891306128637 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 60
         Function evaluations: 138
Results for this minimization:
  a = 2.6054469218674545, c = 4.167550072617038, total energy = -15.58724926204271

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414161] Angstroms and c = 4.219885585398565 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 2.6054468523577943, c = 4.1675503468646085, total energy = -15.587249262042695

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414161] Angstroms and c = 4.430879864668494 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 69
         Function evaluations: 153
Results for this minimization:
  a = 2.605447014487733, c = 4.167549980597198, total energy = -15.58724926204272

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414161] Angstroms and c = 4.641874143938422 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 75
         Function evaluations: 156
Results for this minimization:
  a = 2.605447025888253, c = 4.167549839731352, total energy = -15.587249262042677

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414161] Angstroms and c = 4.852868423208351 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 2.6054469436467076, c = 4.167550189106855, total energy = -15.587249262042715

Attempting to perform relaxation using initial lattice constant guess of a = [2.58414161] Angstroms and c = 5.0638627024782785 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.587249
         Iterations: 72
         Function evaluations: 149
Results for this minimization:
  a = 2.605446929277091, c = 4.167550113412581, total energy = -15.587249262042727

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

 Final lattice Constants:
   a = 2.605446988805614 Angstroms, c = 4.167550115577891 Angstroms, c/a = 1.599553

 Total energy: -15.587249262042755 eV

 Cohesive energy: -3.896812315510689 eV/atom

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