Element = Lattice = Model = Element: Ni
Lattice: hcp
Model: Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000
Computed model cutoff of 6.349482105784153 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ni

==============================================================================
==============================================================================
 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: -17.708135
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.489826815575361, total energy = -17.708134708087503

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: -17.708135
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.489826813340187, total energy = -17.708134708087528

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: -17.708135
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.489826819917657, total energy = -17.70813470808751

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: -17.708135
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.4898267865180985, total energy = -17.70813470808748

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: -17.708135
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.489826796279522, total energy = -17.708134708087545

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: -17.708135
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.489826833165717, total energy = -17.708134708087496

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: -17.708135
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.489826813340187, total energy = -17.708134708087524

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: -17.708135
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.489826813340188, total energy = -17.70813470808752

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: -17.708135
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 2.489826796995476, total energy = -17.708134708087503

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: -17.708135
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.489826842397452, total energy = -17.70813470808749

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: -17.708135
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.4898268253542484, total energy = -17.7081347080875

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: -17.708135
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.489826813340187, total energy = -17.70813470808752

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: -17.708135
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.489826829824596, total energy = -17.70813470808751

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: -17.708135
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.4898268272168926, total energy = -17.708134708087506

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: -17.708135
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.489826825447379, total energy = -17.70813470808751

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: -17.708135
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.489826786518095, total energy = -17.70813470808748

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: -17.708135
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.4898268282413483, total energy = -17.70813470808751

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: -17.708135
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.4898267962038507, total energy = -17.708134708087513

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: -17.708135
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.4898267893819135, total energy = -17.708134708087485

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: -17.708135
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.4898268330842255, total energy = -17.708134708087506

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: -17.708135
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.489826820074811, total energy = -17.708134708087538

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: -17.708135
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.489826813340187, total energy = -17.708134708087517

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: -17.708135
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.4898268122458806, total energy = -17.70813470808751

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: -17.708135
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.4898268133401853, total energy = -17.708134708087506

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: -17.708135
         Iterations: 37
         Function evaluations: 76
Results for this minimization:
  a = 2.489826823791374, total energy = -17.708134708087503

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: -17.708135
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.489826796203849, total energy = -17.708134708087513

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: -17.708135
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.4898268130782526, total energy = -17.70813470808752

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: -17.708135
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.48982684234506, total energy = -17.70813470808749

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: -17.708135
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.4898268214426924, total energy = -17.708134708087492

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: -17.708135
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.489826807659121, total energy = -17.70813470808751

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: -17.708135
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.489826816029378, total energy = -17.70813470808751

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: -17.708135
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.4898268282413483, total energy = -17.708134708087503

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: -17.708135
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.4898268418677563, total energy = -17.708134708087513

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: -17.708135
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.489826827868817, total energy = -17.708134708087503

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: -17.708135
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.4898268275545004, total energy = -17.708134708087492

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: -17.708135
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.4898268284334293, total energy = -17.70813470808751

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: -17.708135
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.489826832548715, total energy = -17.708134708087503

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: -17.708135
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.4898268257151295, total energy = -17.708134708087506

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: -17.708135
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.4898268318036543, total energy = -17.708134708087513

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: -17.708135
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.489826804399481, total energy = -17.708134708087506

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: -17.708135
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.4898268324322954, total energy = -17.708134708087506

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: -17.708135
         Iterations: 40
         Function evaluations: 88
Results for this minimization:
  a = 2.489826837554574, total energy = -17.708134708087506

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: -17.708135
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.4898268278688174, total energy = -17.708134708087506

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.4898268] Angstroms and c = 3.252696106023142 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 73
         Function evaluations: 160
Results for this minimization:
  a = 2.4904974406113904, c = 4.0635196121433985, total energy = -17.708151726839592

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898268] Angstroms and c = 3.4559896126495886 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 65
         Function evaluations: 146
Results for this minimization:
  a = 2.4904974436590406, c = 4.063519671124153, total energy = -17.708151726839628

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898268] Angstroms and c = 3.659283119276035 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 68
         Function evaluations: 150
Results for this minimization:
  a = 2.4904974669137303, c = 4.0635196222370045, total energy = -17.70815172683962

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898268] Angstroms and c = 3.8625766259024816 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 74
         Function evaluations: 156
Results for this minimization:
  a = 2.49049746571656, c = 4.063519679782556, total energy = -17.708151726839606

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898268] Angstroms and c = 4.065870132528929 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 73
         Function evaluations: 148
Results for this minimization:
  a = 2.490497458509108, c = 4.063519626673735, total energy = -17.708151726839613

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898268] Angstroms and c = 4.269163639155375 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 68
         Function evaluations: 146
Results for this minimization:
  a = 2.4904974645491498, c = 4.063519743238908, total energy = -17.708151726839585

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898268] Angstroms and c = 4.472457145781821 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 70
         Function evaluations: 153
Results for this minimization:
  a = 2.4904974678893, c = 4.063519657584776, total energy = -17.708151726839596

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898268] Angstroms and c = 4.675750652408268 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 2.4904974739531607, c = 4.063519615384182, total energy = -17.70815172683961

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898268] Angstroms and c = 4.879044159034715 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 80
         Function evaluations: 159
Results for this minimization:
  a = 2.490497462809325, c = 4.063519675506809, total energy = -17.708151726839606

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

 Final lattice Constants:
   a = 2.4904974436590406 Angstroms, c = 4.063519671124153 Angstroms, c/a = 1.631610

 Total energy: -17.708151726839628 eV

 Cohesive energy: -4.427037931709907 eV/atom

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