Element = Lattice = Model = Element: Rh
Lattice: hcp
Model: Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
Computed model cutoff of 7.235050474330801 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: -22.910026
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.6640101328492167, total energy = -22.910025821299566

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: -22.910026
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.6640100930817425, total energy = -22.91002582129953

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: -22.910026
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.664010124746715, total energy = -22.91002582129958

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: -22.910026
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.664010128378871, total energy = -22.910025821299623

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: -22.910026
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.6640101749449983, total energy = -22.910025821299538

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: -22.910026
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.664010092616082, total energy = -22.910025821299527

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: -22.910026
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.6640101147932, total energy = -22.910025821299573

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: -22.910026
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.6640101104974763, total energy = -22.910025821299577

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: -22.910026
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.6640101403230814, total energy = -22.910025821299662

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: -22.910026
         Iterations: 34
         Function evaluations: 70
Results for this minimization:
  a = 2.664010133687407, total energy = -22.91002582129958

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: -22.910026
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.664010151778348, total energy = -22.910025821299538

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: -22.910026
         Iterations: 33
         Function evaluations: 74
Results for this minimization:
  a = 2.6640100926160812, total energy = -22.910025821299516

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: -22.910026
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.6640100926160812, total energy = -22.910025821299516

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: -22.910026
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.6640101133496503, total energy = -22.910025821299577

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: -22.910026
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.6640101045370095, total energy = -22.910025821299563

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: -22.910026
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.664010128518566, total energy = -22.9100258212996

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: -22.910026
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.6640101429075003, total energy = -22.9100258212996

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: -22.910026
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.6640101555734867, total energy = -22.910025821299545

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: -22.910026
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.6640101429075003, total energy = -22.910025821299584

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: -22.910026
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.664010113314724, total energy = -22.91002582129956

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: -22.910026
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.6640101176686573, total energy = -22.910025821299605

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: -22.910026
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.6640100926160812, total energy = -22.91002582129952

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: -22.910026
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.664010115014386, total energy = -22.9100258212996

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: -22.910026
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.6640101104974736, total energy = -22.9100258212996

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: -22.910026
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.6640101433789836, total energy = -22.910025821299577

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: -22.910026
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 2.664010139135641, total energy = -22.910025821299556

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: -22.910026
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.6640101447701454, total energy = -22.910025821299556

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: -22.910026
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.6640101336350157, total energy = -22.91002582129964

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: -22.910026
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.664010153221896, total energy = -22.910025821299534

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: -22.910026
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.6640101329772756, total energy = -22.910025821299545

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: -22.910026
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.6640100926160777, total energy = -22.91002582129951

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: -22.910026
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.6640101466327906, total energy = -22.9100258212996

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: -22.910026
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.6640101198689026, total energy = -22.910025821299598

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: -22.910026
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.6640100926160795, total energy = -22.910025821299506

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: -22.910026
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.6640101076423908, total energy = -22.910025821299506

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: -22.910026
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.6640101139899306, total energy = -22.910025821299545

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: -22.910026
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.6640100926160812, total energy = -22.910025821299516

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: -22.910026
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.664010108285577, total energy = -22.91002582129961

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: -22.910026
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.664010127470827, total energy = -22.910025821299584

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: -22.910026
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.664010164141647, total energy = -22.91002582129956

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: -22.910026
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.664010159907044, total energy = -22.910025821299513

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: -22.910026
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.664010119624436, total energy = -22.910025821299534

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: -22.910026
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.6640101272612786, total energy = -22.91002582129958

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: -22.910026
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.6640101555734814, total energy = -22.91002582129951

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: -22.910026
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.6640101427212266, total energy = -22.910025821299545

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: -22.910026
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.6640101429074967, total energy = -22.910025821299612

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: -22.910026
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.6640100901713595, total energy = -22.910025821299516

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: -22.910026
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.6640101141296313, total energy = -22.910025821299552

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: -22.910026
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 2.664010135769778, total energy = -22.910025821299563

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: -22.910026
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.664010123070321, total energy = -22.91002582129959

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.66401014] Angstroms and c = 3.4802482738089404 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.920160
         Iterations: 76
         Function evaluations: 161
Results for this minimization:
  a = 2.6771753242521568, c = 4.305753472678739, total energy = -22.92015969441189

Attempting to perform relaxation using initial lattice constant guess of a = [2.66401014] Angstroms and c = 3.697763790921999 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.920160
         Iterations: 77
         Function evaluations: 161
Results for this minimization:
  a = 2.677175349461516, c = 4.305753409309139, total energy = -22.920159694411957

Attempting to perform relaxation using initial lattice constant guess of a = [2.66401014] Angstroms and c = 3.915279308035058 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.920160
         Iterations: 67
         Function evaluations: 141
Results for this minimization:
  a = 2.677175368752054, c = 4.305753326272124, total energy = -22.92015969441199

Attempting to perform relaxation using initial lattice constant guess of a = [2.66401014] Angstroms and c = 4.132794825148117 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.920160
         Iterations: 64
         Function evaluations: 139
Results for this minimization:
  a = 2.677175373136256, c = 4.305753412514741, total energy = -22.92015969441197

Attempting to perform relaxation using initial lattice constant guess of a = [2.66401014] Angstroms and c = 4.350310342261175 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.920160
         Iterations: 68
         Function evaluations: 141
Results for this minimization:
  a = 2.677175344812216, c = 4.305753398573377, total energy = -22.92015969441193

Attempting to perform relaxation using initial lattice constant guess of a = [2.66401014] Angstroms and c = 4.567825859374234 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.920160
         Iterations: 67
         Function evaluations: 146
Results for this minimization:
  a = 2.677175368472236, c = 4.305753345130308, total energy = -22.92015969441196

Attempting to perform relaxation using initial lattice constant guess of a = [2.66401014] Angstroms and c = 4.785341376487293 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.920160
         Iterations: 71
         Function evaluations: 149
Results for this minimization:
  a = 2.677175386478943, c = 4.3057533248807225, total energy = -22.92015969441199

Attempting to perform relaxation using initial lattice constant guess of a = [2.66401014] Angstroms and c = 5.0028568936003515 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.920160
         Iterations: 75
         Function evaluations: 160
Results for this minimization:
  a = 2.6771753338343824, c = 4.305753405286955, total energy = -22.92015969441194

Attempting to perform relaxation using initial lattice constant guess of a = [2.66401014] Angstroms and c = 5.22037241071341 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.920160
         Iterations: 69
         Function evaluations: 153
Results for this minimization:
  a = 2.6771753903057265, c = 4.305753307419126, total energy = -22.920159694411957

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

 Final lattice Constants:
   a = 2.677175368752054 Angstroms, c = 4.305753326272124 Angstroms, c/a = 1.608319

 Total energy: -22.92015969441199 eV

 Cohesive energy: -5.730039923602997 eV/atom

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