Element = Lattice = Model = Element: Au
Lattice: hcp
Model: Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
Computed model cutoff of 7.348661253675832 Angstroms
Computed isolated atomic energy of 0.0 eV for species Au

==============================================================================
==============================================================================
 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: -15.218359
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 2.887542696925811, total energy = -15.218359394987619

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: -15.218359
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.887542694923468, total energy = -15.218359394987603

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: -15.218359
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.887542701326317, total energy = -15.21835939498759

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: -15.218359
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.8875426918268237, total energy = -15.218359394987601

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: -15.218359
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.887542703095826, total energy = -15.218359394987608

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: -15.218359
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.8875427138525995, total energy = -15.218359394987631

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: -15.218359
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.887542678974569, total energy = -15.218359394987635

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: -15.218359
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.887542688846591, total energy = -15.218359394987628

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: -15.218359
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.887542695528828, total energy = -15.218359394987594

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: -15.218359
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.8875426969258124, total energy = -15.218359394987619

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: -15.218359
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8875426773913193, total energy = -15.218359394987578

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: -15.218359
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.887542694923468, total energy = -15.218359394987603

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: -15.218359
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.887542678974569, total energy = -15.218359394987637

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: -15.218359
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.8875427095219495, total energy = -15.218359394987603

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: -15.218359
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.887542685907101, total energy = -15.218359394987631

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: -15.218359
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.8875426912680267, total energy = -15.218359394987607

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: -15.218359
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.8875426810554927, total energy = -15.218359394987628

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: -15.218359
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.887542703095823, total energy = -15.218359394987608

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: -15.218359
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.887542673666029, total energy = -15.218359394987628

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: -15.218359
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.8875427138525986, total energy = -15.21835939498763

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: -15.218359
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.8875426978920578, total energy = -15.218359394987601

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: -15.218359
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.887542678974569, total energy = -15.218359394987633

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: -15.218359
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.887542683805802, total energy = -15.218359394987594

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: -15.218359
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.8875426888465876, total energy = -15.21835939498762

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: -15.218359
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.8875426736660317, total energy = -15.218359394987635

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: -15.218359
         Iterations: 37
         Function evaluations: 76
Results for this minimization:
  a = 2.887542705028315, total energy = -15.218359394987646

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: -15.218359
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.887542678974569, total energy = -15.218359394987631

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: -15.218359
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.887542672827836, total energy = -15.218359394987635

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: -15.218359
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8875426620244964, total energy = -15.218359394987607

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: -15.218359
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.8875426751794313, total energy = -15.218359394987601

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: -15.218359
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.8875426728278373, total energy = -15.218359394987624

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: -15.218359
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.887542674317956, total energy = -15.218359394987601

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: -15.218359
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.8875426831073083, total energy = -15.218359394987633

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: -15.218359
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.887542689975815, total energy = -15.21835939498761

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: -15.218359
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.8875426989805426, total energy = -15.218359394987608

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: -15.218359
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.887542694923465, total energy = -15.218359394987607

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: -15.218359
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.887542675656732, total energy = -15.2183593949876

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: -15.218359
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 2.887542677205049, total energy = -15.21835939498762

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: -15.218359
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.8875426706857965, total energy = -15.218359394987623

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: -15.218359
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.887542697414748, total energy = -15.218359394987583

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: -15.218359
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.8875426789745644, total energy = -15.218359394987637

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: -15.218359
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.887542680837214, total energy = -15.218359394987607

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: -15.218359
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.887542675342409, total energy = -15.218359394987603

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: -15.218359
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.8875427018850983, total energy = -15.218359394987592

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: -15.218359
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.8875426753424027, total energy = -15.218359394987605

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: -15.218359
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.887542673666026, total energy = -15.218359394987628

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: -15.218359
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.887542680837214, total energy = -15.218359394987601

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: -15.218359
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.887542707659302, total energy = -15.218359394987578

Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.218359
         Iterations: 40
         Function evaluations: 81
Results for this minimization:
  a = 2.8875427024133318, total energy = -15.218359394987601

Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.218359
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.887542688776731, total energy = -15.218359394987607

Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.218359
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.887542682141061, total energy = -15.2183593949876

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.88754271] Angstroms and c = 3.772269993501467 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.218493
         Iterations: 74
         Function evaluations: 160
Results for this minimization:
  a = 2.884249100735129, c = 4.7269045215492245, total energy = -15.218493265930858

Attempting to perform relaxation using initial lattice constant guess of a = [2.88754271] Angstroms and c = 4.008036868095308 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.218493
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 2.8842491335457847, c = 4.726904324534566, total energy = -15.218493265930839

Attempting to perform relaxation using initial lattice constant guess of a = [2.88754271] Angstroms and c = 4.243803742689149 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.218493
         Iterations: 70
         Function evaluations: 152
Results for this minimization:
  a = 2.884249127809612, c = 4.726904397706054, total energy = -15.218493265930853

Attempting to perform relaxation using initial lattice constant guess of a = [2.88754271] Angstroms and c = 4.479570617282991 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.218493
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 2.8842491170353126, c = 4.726904410661708, total energy = -15.218493265930851

Attempting to perform relaxation using initial lattice constant guess of a = [2.88754271] Angstroms and c = 4.7153374918768325 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.218493
         Iterations: 64
         Function evaluations: 137
Results for this minimization:
  a = 2.884249122460046, c = 4.726904451095784, total energy = -15.21849326593087

Attempting to perform relaxation using initial lattice constant guess of a = [2.88754271] Angstroms and c = 4.951104366470673 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.218493
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 2.884249083682998, c = 4.726904555304571, total energy = -15.218493265930846

Attempting to perform relaxation using initial lattice constant guess of a = [2.88754271] Angstroms and c = 5.186871241064514 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.218493
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 2.8842491144649403, c = 4.726904382417915, total energy = -15.218493265930842

Attempting to perform relaxation using initial lattice constant guess of a = [2.88754271] Angstroms and c = 5.422638115658356 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.218493
         Iterations: 72
         Function evaluations: 155
Results for this minimization:
  a = 2.884249134506425, c = 4.726904338253776, total energy = -15.218493265930839

Attempting to perform relaxation using initial lattice constant guess of a = [2.88754271] Angstroms and c = 5.658404990252198 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.218493
         Iterations: 76
         Function evaluations: 161
Results for this minimization:
  a = 2.8842491062733266, c = 4.7269044221488725, total energy = -15.218493265930848

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

 Final lattice Constants:
   a = 2.884249122460046 Angstroms, c = 4.726904451095784 Angstroms, c/a = 1.638868

 Total energy: -15.21849326593087 eV

 Cohesive energy: -3.8046233164827177 eV/atom

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