Element = Lattice = Model = Element: Ni
Lattice: hcp
Model: Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000
Computed model cutoff of 6.351092185564375 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: 80
Results for this minimization:
  a = 2.489826406538486, total energy = -17.708134719458094

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: 81
Results for this minimization:
  a = 2.4898263961076736, total energy = -17.708134719458087

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: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.4898263813229313, total energy = -17.708134719458087

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: 76
Results for this minimization:
  a = 2.4898264066781866, total energy = -17.7081347194581

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: 77
Results for this minimization:
  a = 2.4898264090763416, total energy = -17.708134719458098

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: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.4898264145478612, total energy = -17.708134719458098

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: 74
Results for this minimization:
  a = 2.4898264221847057, total energy = -17.708134719458084

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: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.489826405234636, total energy = -17.708134719458105

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: 72
Results for this minimization:
  a = 2.4898263798095295, total energy = -17.708134719458084

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: 74
Results for this minimization:
  a = 2.4898264132440096, total energy = -17.708134719458094

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: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.4898263953626154, total energy = -17.708134719458105

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: 70
Results for this minimization:
  a = 2.4898263961076736, total energy = -17.70813471945809

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: 73
Results for this minimization:
  a = 2.4898264112882313, total energy = -17.708134719458098

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: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.48982638157904, total energy = -17.708134719458094

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: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.489826427027582, total energy = -17.708134719458112

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: 74
Results for this minimization:
  a = 2.4898264177143554, total energy = -17.708134719458116

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: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.4898263908107765, total energy = -17.70813471945808

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: 75
Results for this minimization:
  a = 2.48982640907634, total energy = -17.70813471945809

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: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.489826405281201, total energy = -17.708134719458098

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: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.4898264145478604, total energy = -17.7081347194581

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: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.489826411742249, total energy = -17.70813471945811

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: 78
Results for this minimization:
  a = 2.489826420787722, total energy = -17.70813471945808

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: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.4898263856768574, total energy = -17.70813471945808

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: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.48982640840113, total energy = -17.7081347194581

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: 78
Results for this minimization:
  a = 2.4898264112882327, total energy = -17.70813471945809

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: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.4898264003917547, total energy = -17.70813471945809

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: 39
         Function evaluations: 87
Results for this minimization:
  a = 2.489826428645756, total energy = -17.708134719458105

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: 83
Results for this minimization:
  a = 2.4898264200543005, total energy = -17.70813471945809

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: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.4898264286108303, total energy = -17.708134719458084

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: 81
Results for this minimization:
  a = 2.489826395362617, total energy = -17.7081347194581

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: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.48982639413152, total energy = -17.708134719458094

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: 81
Results for this minimization:
  a = 2.4898263961076736, total energy = -17.708134719458094

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: 85
Results for this minimization:
  a = 2.489826414622069, total energy = -17.708134719458087

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: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.4898264112882296, total energy = -17.7081347194581

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: 86
Results for this minimization:
  a = 2.489826427586379, total energy = -17.708134719458098

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: 81
Results for this minimization:
  a = 2.489826385676856, total energy = -17.70813471945809

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: 83
Results for this minimization:
  a = 2.4898263971481356, total energy = -17.70813471945813

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: 41
         Function evaluations: 86
Results for this minimization:
  a = 2.489826393825927, total energy = -17.708134719458087

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: 41
         Function evaluations: 86
Results for this minimization:
  a = 2.489826417609581, total energy = -17.708134719458084

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: 81
Results for this minimization:
  a = 2.4898264221846964, total energy = -17.708134719458098

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: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.4898264091694684, total energy = -17.708134719458105

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: 86
Results for this minimization:
  a = 2.4898263908107765, total energy = -17.708134719458084

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: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.4898263718932845, total energy = -17.708134719458055

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.4898264] Angstroms and c = 3.2526955846000822 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 72
         Function evaluations: 158
Results for this minimization:
  a = 2.4904971525386363, c = 4.063519973556494, total energy = -17.708151729214027

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898264] Angstroms and c = 3.4559890586375874 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 67
         Function evaluations: 144
Results for this minimization:
  a = 2.4904971609880953, c = 4.063519956626964, total energy = -17.70815172921402

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898264] Angstroms and c = 3.6592825326750926 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 2.4904971732924377, c = 4.063519926342046, total energy = -17.708151729214034

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898264] Angstroms and c = 3.862576006712598 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 74
         Function evaluations: 157
Results for this minimization:
  a = 2.4904971566460103, c = 4.06351996613712, total energy = -17.70815172921403

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898264] Angstroms and c = 4.065869480750103 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 70
         Function evaluations: 148
Results for this minimization:
  a = 2.490497191237978, c = 4.0635199619017826, total energy = -17.708151729214023

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898264] Angstroms and c = 4.269162954787609 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 73
         Function evaluations: 150
Results for this minimization:
  a = 2.4904971678116503, c = 4.063519907152926, total energy = -17.708151729214023

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898264] Angstroms and c = 4.472456428825113 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 66
         Function evaluations: 143
Results for this minimization:
  a = 2.490497149857749, c = 4.0635199639485915, total energy = -17.708151729214034

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898264] Angstroms and c = 4.675749902862618 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 69
         Function evaluations: 150
Results for this minimization:
  a = 2.490497151900478, c = 4.0635199329739855, total energy = -17.708151729214038

Attempting to perform relaxation using initial lattice constant guess of a = [2.4898264] Angstroms and c = 4.879043376900124 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -17.708152
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 2.4904971939895555, c = 4.063519941770576, total energy = -17.70815172921403

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

 Final lattice Constants:
   a = 2.490497151900478 Angstroms, c = 4.0635199329739855 Angstroms, c/a = 1.631610

 Total energy: -17.708151729214038 eV

 Cohesive energy: -4.427037932303509 eV/atom

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