Element = Lattice = Model = Element: Rh
Lattice: hcp
Model: Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000
Computed model cutoff of 6.844338727518941 Angstroms
Computed isolated atomic energy of 0.0 eV for species Rh

==============================================================================
==============================================================================
 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: -22.825941
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.6760026179777925, total energy = -22.82594148930965

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: -22.825941
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.676002601161599, total energy = -22.825941489309656

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: -22.825941
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.6760026194155273, total energy = -22.825941489309635

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: -22.825941
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.6760026334319296, total energy = -22.825941489309592

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: -22.825941
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.6760026452655454, total energy = -22.82594148930959

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: -22.825941
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.67600258719176, total energy = -22.825941489309614

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: -22.825941
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.6760025899857283, total energy = -22.825941489309614

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: -22.825941
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.676002605259421, total energy = -22.82594148930961

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: -22.825941
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 2.676002575084567, total energy = -22.825941489309617

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: -22.825941
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.676002617977793, total energy = -22.825941489309614

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: -22.825941
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.6760026011615987, total energy = -22.825941489309646

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: -22.825941
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.676002601161599, total energy = -22.825941489309635

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: -22.825941
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.6760025769239277, total energy = -22.825941489309606

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: -22.825941
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.676002619415522, total energy = -22.825941489309574

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: -22.825941
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 2.6760025875642897, total energy = -22.825941489309685

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: -22.825941
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.6760026335716245, total energy = -22.82594148930959

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: -22.825941
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.676002589869313, total energy = -22.825941489309574

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: -22.825941
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.676002627331764, total energy = -22.825941489309578

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: -22.825941
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.676002624630927, total energy = -22.82594148930957

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: -22.825941
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.676002585887907, total energy = -22.82594148930963

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: -22.825941
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.6760026130825256, total energy = -22.825941489309642

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: -22.825941
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.6760025857947767, total energy = -22.825941489309656

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: -22.825941
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.6760025870054927, total energy = -22.825941489309635

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: -22.825941
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.6760026051662855, total energy = -22.8259414893096

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: -22.825941
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.6760025865369252, total energy = -22.82594148930966

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: -22.825941
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.676002575480376, total energy = -22.825941489309592

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: -22.825941
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.6760025684488937, total energy = -22.825941489309564

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: -22.825941
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.6760025978088335, total energy = -22.82594148930961

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: -22.825941
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.6760026250965874, total energy = -22.825941489309596

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: -22.825941
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.676002601272196, total energy = -22.825941489309617

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: -22.825941
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.6760025869996715, total energy = -22.825941489309642

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: -22.825941
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.676002601161599, total energy = -22.825941489309624

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: -22.825941
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.6760026267031156, total energy = -22.82594148930959

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: -22.825941
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.676002576434982, total energy = -22.825941489309592

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: -22.825941
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.676002576458269, total energy = -22.825941489309635

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: -22.825941
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.6760025786934385, total energy = -22.82594148930957

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: -22.825941
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.676002601161599, total energy = -22.82594148930962

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: -22.825941
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.6760025875642843, total energy = -22.82594148930967

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: -22.825941
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.6760026041883944, total energy = -22.825941489309628

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: -22.825941
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.6760025966912435, total energy = -22.82594148930966

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: -22.825941
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.67600262573687, total energy = -22.825941489309592

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: -22.825941
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.6760025721159764, total energy = -22.82594148930958

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: -22.825941
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.6760025877505513, total energy = -22.82594148930959

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: -22.825941
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.6760026273317576, total energy = -22.825941489309546

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: -22.825941
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.6760025829076683, total energy = -22.825941489309578

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: -22.825941
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.6760026246309234, total energy = -22.825941489309578

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: -22.825941
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.67600259790197, total energy = -22.82594148930961

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.67600259] Angstroms and c = 3.4959151412799847 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.826958
         Iterations: 73
         Function evaluations: 152
Results for this minimization:
  a = 2.6799145827539945, c = 4.354997648900019, total energy = -22.826957751254092

Attempting to perform relaxation using initial lattice constant guess of a = [2.67600259] Angstroms and c = 3.714409837609984 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.826958
         Iterations: 69
         Function evaluations: 148
Results for this minimization:
  a = 2.67991459799304, c = 4.354997687068486, total energy = -22.8269577512541

Attempting to perform relaxation using initial lattice constant guess of a = [2.67600259] Angstroms and c = 3.932904533939983 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.826958
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 2.6799145549972243, c = 4.354997728844653, total energy = -22.826957751254085

Attempting to perform relaxation using initial lattice constant guess of a = [2.67600259] Angstroms and c = 4.151399230269982 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.826958
         Iterations: 65
         Function evaluations: 141
Results for this minimization:
  a = 2.679914565795097, c = 4.354997601647202, total energy = -22.826957751254096

Attempting to perform relaxation using initial lattice constant guess of a = [2.67600259] Angstroms and c = 4.369893926599982 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.826958
         Iterations: 70
         Function evaluations: 153
Results for this minimization:
  a = 2.6799145593414826, c = 4.354997643458261, total energy = -22.82695775125409

Attempting to perform relaxation using initial lattice constant guess of a = [2.67600259] Angstroms and c = 4.588388622929981 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.826958
         Iterations: 71
         Function evaluations: 155
Results for this minimization:
  a = 2.6799145620286353, c = 4.354997678364304, total energy = -22.826957751254117

Attempting to perform relaxation using initial lattice constant guess of a = [2.67600259] Angstroms and c = 4.806883319259979 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.826958
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 2.679914573021862, c = 4.35499762961274, total energy = -22.826957751254078

Attempting to perform relaxation using initial lattice constant guess of a = [2.67600259] Angstroms and c = 5.025378015589979 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.826958
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 2.6799145745611055, c = 4.354997641882381, total energy = -22.826957751254117

Attempting to perform relaxation using initial lattice constant guess of a = [2.67600259] Angstroms and c = 5.243872711919979 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.826958
         Iterations: 75
         Function evaluations: 153
Results for this minimization:
  a = 2.6799145767512695, c = 4.3549976964150705, total energy = -22.826957751254145

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

 Final lattice Constants:
   a = 2.6799145767512695 Angstroms, c = 4.3549976964150705 Angstroms, c/a = 1.625051

 Total energy: -22.826957751254145 eV

 Cohesive energy: -5.706739437813536 eV/atom

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