Element = Lattice = Model = Element: Ca
Lattice: hcp
Model: MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_000
Computed model cutoff of 5.999999990463257 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ca

==============================================================================
==============================================================================
 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: -7.339508
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.9479872111231153, total energy = -7.339507635257619

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: -7.339508
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.947987217642366, total energy = -7.33950763525762

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: -7.339508
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.9479871969670057, total energy = -7.339507635257617

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: -7.339508
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.9479872033000096, total energy = -7.339507635257616

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: -7.339508
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.947987222671515, total energy = -7.339507635257615

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: -7.339508
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.9479872196156096, total energy = -7.3395076352576165

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: -7.339508
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9479872141964734, total energy = -7.339507635257617

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: -7.339508
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.9479872193187475, total energy = -7.339507635257615

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: -7.339508
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.9479872107505845, total energy = -7.3395076352576165

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: -7.339508
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.947987221553924, total energy = -7.339507635257616

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: -7.339508
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 3.947987222671509, total energy = -7.339507635257615

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: -7.339508
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.9479872155934532, total energy = -7.339507635257616

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: -7.339508
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.9479872211813927, total energy = -7.339507635257616

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: -7.339508
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.947987210692374, total energy = -7.3395076352576165

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: -7.339508
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.947987218666826, total energy = -7.339507635257616

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: -7.339508
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.947987217665651, total energy = -7.339507635257617

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: -7.339508
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.94798721764237, total energy = -7.339507635257616

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: -7.339508
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.9479872189986054, total energy = -7.339507635257617

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: -7.339508
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.947987216059121, total energy = -7.339507635257617

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: -7.339508
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.947987211251167, total energy = -7.339507635257617

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: -7.339508
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.947987212403678, total energy = -7.3395076352576165

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: -7.339508
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.947987218713388, total energy = -7.339507635257617

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: -7.339508
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.9479872109368443, total energy = -7.339507635257616

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: -7.339508
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.947987225698307, total energy = -7.339507635257618

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: -7.339508
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.9479872163385155, total energy = -7.339507635257618

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: -7.339508
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 3.947987236082554, total energy = -7.339507635257614

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: -7.339508
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.947987211658619, total energy = -7.339507635257616

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: -7.339508
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.9479872141964734, total energy = -7.3395076352576165

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: -7.339508
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.947987215965985, total energy = -7.339507635257617

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: -7.339508
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.9479872019262983, total energy = -7.3395076352576165

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: -7.339508
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.947987210284919, total energy = -7.339507635257617

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: -7.339508
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.947987211329745, total energy = -7.339507635257619

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: -7.339508
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.947987198829651, total energy = -7.3395076352576165

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: -7.339508
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.947987221626679, total energy = -7.339507635257617

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: -7.339508
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.9479872148483977, total energy = -7.3395076352576165

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: -7.339508
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.947987219301286, total energy = -7.339507635257616

Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -7.339508
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9479871910065394, total energy = -7.339507635257616

Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -7.339508
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.947987215127796, total energy = -7.3395076352576165

Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -7.339508
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.947987218335035, total energy = -7.3395076352576165

Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -7.339508
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.9479872025083744, total energy = -7.339507635257615

Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -7.339508
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.947987209539856, total energy = -7.339507635257618

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.94798722] Angstroms and c = 5.1576289036021725 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.339924
         Iterations: 68
         Function evaluations: 147
Results for this minimization:
  a = 3.938252132623915, c = 6.478929511180558, total energy = -7.339924263428324

Attempting to perform relaxation using initial lattice constant guess of a = [3.94798722] Angstroms and c = 5.479980710077308 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.339924
         Iterations: 78
         Function evaluations: 160
Results for this minimization:
  a = 3.9382521111816233, c = 6.478929509369785, total energy = -7.339924263428324

Attempting to perform relaxation using initial lattice constant guess of a = [3.94798722] Angstroms and c = 5.802332516552444 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.339924
         Iterations: 71
         Function evaluations: 149
Results for this minimization:
  a = 3.93825211773981, c = 6.478929504946873, total energy = -7.339924263428324

Attempting to perform relaxation using initial lattice constant guess of a = [3.94798722] Angstroms and c = 6.12468432302758 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.339924
         Iterations: 65
         Function evaluations: 139
Results for this minimization:
  a = 3.9382521278265576, c = 6.4789295272628555, total energy = -7.3399242634283235

Attempting to perform relaxation using initial lattice constant guess of a = [3.94798722] Angstroms and c = 6.447036129502716 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.339924
         Iterations: 68
         Function evaluations: 145
Results for this minimization:
  a = 3.9382521105200268, c = 6.478929524871238, total energy = -7.339924263428324

Attempting to perform relaxation using initial lattice constant guess of a = [3.94798722] Angstroms and c = 6.769387935977852 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.339924
         Iterations: 71
         Function evaluations: 149
Results for this minimization:
  a = 3.938252135199994, c = 6.478929476334746, total energy = -7.339924263428322

Attempting to perform relaxation using initial lattice constant guess of a = [3.94798722] Angstroms and c = 7.0917397424529875 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.339924
         Iterations: 74
         Function evaluations: 160
Results for this minimization:
  a = 3.9382521154897043, c = 6.47892952907265, total energy = -7.3399242634283235

Attempting to perform relaxation using initial lattice constant guess of a = [3.94798722] Angstroms and c = 7.414091548928123 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.339924
         Iterations: 73
         Function evaluations: 156
Results for this minimization:
  a = 3.938252094065492, c = 6.478929590857602, total energy = -7.339924263428323

Attempting to perform relaxation using initial lattice constant guess of a = [3.94798722] Angstroms and c = 7.736443355403259 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -7.339924
         Iterations: 67
         Function evaluations: 153
Results for this minimization:
  a = 3.9382521103611947, c = 6.478929448256784, total energy = -7.339924263428323

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

 Final lattice Constants:
   a = 3.938252132623915 Angstroms, c = 6.478929511180558 Angstroms, c/a = 1.645128

 Total energy: -7.339924263428324 eV

 Cohesive energy: -1.834981065857081 eV/atom

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