Element = Lattice = Model = Element: Cr
Lattice: hcp
Model: Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000
Computed model cutoff of 5.107485184595007 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: -15.970783
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.661431887373331, total energy = -15.970782676276954

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: -15.975854
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.5710489928722384, total energy = -15.975853827244018

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: -15.975854
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.5710489600896835, total energy = -15.975853827243991

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: -15.970783
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.661431847512727, total energy = -15.970782676276942

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: -15.975854
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.5710489928722406, total energy = -15.97585382724398

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: -15.975854
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5710489980119755, total energy = -15.975853827243998

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: -15.975854
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.5710489910095937, total energy = -15.975853827243988

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: -15.975854
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.5710489861667156, total energy = -15.975853827243968

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: -15.970783
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.6614318873733294, total energy = -15.970782676276922

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: -15.970783
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 2.66143188327551, total energy = -15.970782676276912

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: -15.975854
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.5710489928722384, total energy = -15.975853827243988

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: -15.975854
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.5710489632096136, total energy = -15.97585382724399

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: -15.975854
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.5710489673074335, total energy = -15.975853827243965

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: -15.975854
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.5710490040481098, total energy = -15.975853827243968

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: -15.970783
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.661431879014707, total energy = -15.970782676276924

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: -15.970783
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.6614318614825607, total energy = -15.970782676276906

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: -15.975854
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.571048992872237, total energy = -15.975853827243977

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: -15.975854
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.5710489600896835, total energy = -15.975853827243967

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: -15.975854
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5710490077733987, total energy = -15.975853827243956

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: -15.975854
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5710489800898353, total energy = -15.975853827243984

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: -15.975854
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.571048983186482, total energy = -15.97585382724397

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: -15.975854
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5710490001540145, total energy = -15.975853827243961

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: -15.975854
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.571048952639103, total energy = -15.975853827243958

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: -15.975854
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5710490135475963, total energy = -15.975853827243958

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: -15.970783
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.661431897059082, total energy = -15.970782676276878

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: -15.975854
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.5710489716380858, total energy = -15.975853827243977

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: -15.970783
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.6614318848587546, total energy = -15.970782676276881

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: -15.975854
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.571048955367587, total energy = -15.975853827243963

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: -15.975854
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.571048992872234, total energy = -15.975853827243972

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: -15.970783
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.66143184006214, total energy = -15.970782676276885

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: -15.975854
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.5710489879827962, total energy = -15.97585382724398

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: -15.975854
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 2.5710489743272733, total energy = -15.975853827243995

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: -15.975854
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.571048960555345, total energy = -15.975853827243968

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: -15.975854
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.571048976288869, total energy = -15.975853827243979

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.57104899] Angstroms and c = 3.35880433932457 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.085560
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 2.6675285339139836, c = 4.069278152515086, total energy = -16.085560080609543

Attempting to perform relaxation using initial lattice constant guess of a = [2.57104899] Angstroms and c = 3.5687296105323556 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.085560
         Iterations: 74
         Function evaluations: 158
Results for this minimization:
  a = 2.6675285293292417, c = 4.069278120710334, total energy = -16.08556008060956

Attempting to perform relaxation using initial lattice constant guess of a = [2.57104899] Angstroms and c = 3.7786548817401413 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.085560
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 2.6675285824536186, c = 4.0692780493605305, total energy = -16.08556008060958

Attempting to perform relaxation using initial lattice constant guess of a = [2.57104899] Angstroms and c = 3.988580152947927 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.085560
         Iterations: 63
         Function evaluations: 142
Results for this minimization:
  a = 2.6675285923264775, c = 4.0692780298559725, total energy = -16.08556008060958

Attempting to perform relaxation using initial lattice constant guess of a = [2.57104899] Angstroms and c = 4.198505424155712 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.085560
         Iterations: 68
         Function evaluations: 146
Results for this minimization:
  a = 2.6675285531648774, c = 4.069277988515562, total energy = -16.085560080609547

Attempting to perform relaxation using initial lattice constant guess of a = [2.57104899] Angstroms and c = 4.408430695363498 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.085560
         Iterations: 65
         Function evaluations: 146
Results for this minimization:
  a = 2.6675285269623252, c = 4.069278053601883, total energy = -16.08556008060959

Attempting to perform relaxation using initial lattice constant guess of a = [2.57104899] Angstroms and c = 4.6183559665712846 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.085560
         Iterations: 70
         Function evaluations: 146
Results for this minimization:
  a = 2.6675286202610646, c = 4.069278078869101, total energy = -16.085560080609564

Attempting to perform relaxation using initial lattice constant guess of a = [2.57104899] Angstroms and c = 4.82828123777907 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.085560
         Iterations: 69
         Function evaluations: 148
Results for this minimization:
  a = 2.6675285602800365, c = 4.069278013276943, total energy = -16.085560080609564

Attempting to perform relaxation using initial lattice constant guess of a = [2.57104899] Angstroms and c = 5.038206508986855 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -16.085560
         Iterations: 74
         Function evaluations: 153
Results for this minimization:
  a = 2.667528562317243, c = 4.069278041535142, total energy = -16.085560080609582

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

 Final lattice Constants:
   a = 2.6675285269623252 Angstroms, c = 4.069278053601883 Angstroms, c/a = 1.525486

 Total energy: -16.08556008060959 eV

 Cohesive energy: -4.021390020152397 eV/atom

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