Element = Lattice = Model = Element: Pd
Lattice: hcp
Model: Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000
Computed model cutoff of 6.898490973860048 Angstroms
Computed isolated atomic energy of 0.0 eV for species Pd

==============================================================================
==============================================================================
 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))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms
Exception message:
ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newton_tri.cpp:
Continuing...


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: -15.500952
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.746258292393758, total energy = -15.500952430489402

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: -15.500952
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.7462583016604185, total energy = -15.500952430489395

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: -15.500952
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.7462582811713276, total energy = -15.500952430489383

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: -15.500952
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.7462582740932735, total energy = -15.500952430489413

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: -15.500952
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.7462582834996305, total energy = -15.5009524304894

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: -15.500952
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.746258274838329, total energy = -15.500952430489393

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: -15.500952
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.746258283383213, total energy = -15.50095243048942

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: -15.500952
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.7462582994252456, total energy = -15.500952430489383

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: -15.500952
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 2.7462582481093714, total energy = -15.500952430489344

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: -15.500952
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.7462582844309513, total energy = -15.500952430489392

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: -15.500952
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.7462582722306244, total energy = -15.500952430489388

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: -15.500952
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.7462582793086767, total energy = -15.50095243048938

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: -15.500952
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.7462582852691413, total energy = -15.500952430489377

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: -15.500952
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.746258272975683, total energy = -15.500952430489383

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: -15.500952
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.7462582595646374, total energy = -15.500952430489377

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: -15.500952
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.74625827409327, total energy = -15.500952430489386

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: -15.500952
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.746258275656146, total energy = -15.500952430489395

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: -15.500952
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.7462582828942677, total energy = -15.500952430489408

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: -15.500952
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.74625828139251, total energy = -15.500952430489399

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: -15.500952
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.7462582748383273, total energy = -15.500952430489404

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: -15.500952
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.746258246898649, total energy = -15.500952430489328

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: -15.500952
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.746258283383213, total energy = -15.500952430489413

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: -15.500952
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.7462582653388354, total energy = -15.500952430489386

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: -15.500952
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.7462582681328054, total energy = -15.500952430489358

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: -15.500952
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.7462582760490486, total energy = -15.500952430489383

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: -15.500952
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.7462582496926164, total energy = -15.500952430489333

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: -15.500952
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.746258287123055, total energy = -15.500952430489379

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: -15.500952
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.7462582923937546, total energy = -15.500952430489413

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: -15.500952
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.746258287916133, total energy = -15.50095243048939

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: -15.500952
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.7462582793086785, total energy = -15.500952430489384

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: -15.500952
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.746258291974661, total energy = -15.500952430489393

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: -15.500952
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.7462582793086767, total energy = -15.500952430489388

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: -15.500952
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.7462583021377167, total energy = -15.500952430489367

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: -15.500952
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.7462582877138617, total energy = -15.500952430489415

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: -15.500952
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.7462582824751753, total energy = -15.500952430489383

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: -15.500952
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.7462582729116507, total energy = -15.500952430489397

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: -15.500952
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.7462582760490477, total energy = -15.500952430489376

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: -15.500952
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.746258259564633, total energy = -15.50095243048937

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: -15.500952
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.7462582690088295, total energy = -15.500952430489399

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: -15.500952
         Iterations: 40
         Function evaluations: 82
Results for this minimization:
  a = 2.7462582877138555, total energy = -15.500952430489392

Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.500952
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.7462582968408196, total energy = -15.500952430489376

Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.500952
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.746258275656146, total energy = -15.50095243048938

Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.500952
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.7462582674052083, total energy = -15.500952430489372

Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.500952
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 2.7462582907639375, total energy = -15.500952430489393

Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.500952
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.7462582709471377, total energy = -15.500952430489392

Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.500952
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.746258278563614, total energy = -15.500952430489386

Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.500952
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.746258301900525, total energy = -15.50095243048938

Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.500952
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.7462582748383273, total energy = -15.500952430489393

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.74625828] Angstroms and c = 3.5876967979629435 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.500958
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 2.745760430296725, c = 4.486074922506137, total energy = -15.500958175402255

Attempting to perform relaxation using initial lattice constant guess of a = [2.74625828] Angstroms and c = 3.8119278478356273 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.500958
         Iterations: 75
         Function evaluations: 159
Results for this minimization:
  a = 2.7457604676863046, c = 4.4860749620145555, total energy = -15.500958175402275

Attempting to perform relaxation using initial lattice constant guess of a = [2.74625828] Angstroms and c = 4.036158897708312 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.500958
         Iterations: 68
         Function evaluations: 148
Results for this minimization:
  a = 2.7457604673207934, c = 4.4860749707727665, total energy = -15.500958175402271

Attempting to perform relaxation using initial lattice constant guess of a = [2.74625828] Angstroms and c = 4.260389947580995 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.500958
         Iterations: 69
         Function evaluations: 148
Results for this minimization:
  a = 2.7457605000486325, c = 4.4860748828651795, total energy = -15.500958175402268

Attempting to perform relaxation using initial lattice constant guess of a = [2.74625828] Angstroms and c = 4.484620997453678 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.500958
         Iterations: 70
         Function evaluations: 150
Results for this minimization:
  a = 2.7457604311444097, c = 4.486074999399268, total energy = -15.500958175402264

Attempting to perform relaxation using initial lattice constant guess of a = [2.74625828] Angstroms and c = 4.708852047326363 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.500958
         Iterations: 73
         Function evaluations: 156
Results for this minimization:
  a = 2.745760460924615, c = 4.486075017039363, total energy = -15.500958175402273

Attempting to perform relaxation using initial lattice constant guess of a = [2.74625828] Angstroms and c = 4.933083097199047 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.500958
         Iterations: 78
         Function evaluations: 162
Results for this minimization:
  a = 2.745760456542063, c = 4.486074899663842, total energy = -15.50095817540227

Attempting to perform relaxation using initial lattice constant guess of a = [2.74625828] Angstroms and c = 5.15731414707173 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.500958
         Iterations: 77
         Function evaluations: 160
Results for this minimization:
  a = 2.745760442343971, c = 4.486074980598863, total energy = -15.50095817540228

Attempting to perform relaxation using initial lattice constant guess of a = [2.74625828] Angstroms and c = 5.381545196944414 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.500958
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 2.7457604606844126, c = 4.486074878878618, total energy = -15.50095817540229

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

 Final lattice Constants:
   a = 2.7457604606844126 Angstroms, c = 4.486074878878618 Angstroms, c/a = 1.633819

 Total energy: -15.50095817540229 eV

 Cohesive energy: -3.8752395438505727 eV/atom

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