Element = Lattice = Model = Element: Mo
Lattice: hcp
Model: Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000
Computed model cutoff of 6.196890799589494 Angstroms
Computed isolated atomic energy of 0.0 eV for species Mo

==============================================================================
==============================================================================
 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))

Optimization terminated successfully.
         Current function value: -26.347054
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.838205720111732, total energy = -26.347054207237395

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: -7.094443
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 1.787369418237358, total energy = -7.094442620744533

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: -26.347054
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.838205705571454, total energy = -26.347054207237367

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: -26.347054
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.838205729564657, total energy = -26.347054207237388

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: -26.347054
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.8382057201117314, total energy = -26.347054207237356

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: -7.094443
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 1.7873694177134896, total energy = -7.094442620744522

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: -7.094443
         Iterations: 32
         Function evaluations: 66
Results for this minimization:
  a = 1.7873694183304907, total energy = -7.094442620744493

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: -26.347054
         Iterations: 36
         Function evaluations: 73
Results for this minimization:
  a = 2.83820572620607, total energy = -26.347054207237345

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: -26.347054
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.838205712661149, total energy = -26.347054207237353

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: -26.347054
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.8382057435344916, total energy = -26.347054207237328

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: -26.347054
         Iterations: 36
         Function evaluations: 81
Results for this minimization:
  a = 2.838205741345882, total energy = -26.347054207237306

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: -26.347054
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8382057159324177, total energy = -26.34705420723734

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: -26.347054
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.838205724663567, total energy = -26.34705420723733

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: -26.347054
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.838205732667121, total energy = -26.347054207237314

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: -26.347054
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.838205732638015, total energy = -26.347054207237328

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: -26.347054
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.838205708935857, total energy = -26.347054207237328

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: -26.347054
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.8382057368755342, total energy = -26.34705420723732

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: -26.347054
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.8382057149428874, total energy = -26.347054207237328

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: -26.347054
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.8382057286798945, total energy = -26.347054207237303

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: -26.347054
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.8382057229056947, total energy = -26.34705420723732

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: -26.347054
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.838205719180404, total energy = -26.34705420723734

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: -26.347054
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.8382057084527315, total energy = -26.34705420723734

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: -26.347054
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.838205731357448, total energy = -26.347054207237303

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: -26.347054
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.8382057090697317, total energy = -26.34705420723732

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: -26.347054
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.8382057126611455, total energy = -26.347054207237306

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: -26.347054
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.838205716758967, total energy = -26.34705420723734

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: -26.347054
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8382057249313197, total energy = -26.34705420723732

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: -4.564092
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 5.427390809287317, total energy = -4.56409224620539

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: -2.001698
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 4.731552885146812, total energy = -2.0016984297049287

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: -4.564092
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 5.427390821650626, total energy = -4.5640922462053926

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: -4.564092
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 5.427390818449203, total energy = -4.564092246205392

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: -4.564092
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 5.427390810276848, total energy = -4.564092246205391

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: -4.564092
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 5.427390813827515, total energy = -4.564092246205392

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: -4.564092
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 5.427390810042562, total energy = -4.564092246205392

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: -4.564092
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 5.427390810102224, total energy = -4.564092246205391

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: -4.564092
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 5.42739080994652, total energy = -4.564092246205391

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: -4.564092
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 5.427390813338572, total energy = -4.564092246205392

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: -4.564092
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 5.427390819881111, total energy = -4.564092246205392

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: -4.564092
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 5.427390814758834, total energy = -4.5640922462053926

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: -4.564092
         Iterations: 35
         Function evaluations: 72
Results for this minimization:
  a = 5.42739081028849, total energy = -4.564092246205392

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: -4.564092
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 5.427390810102221, total energy = -4.564092246205392

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: -4.564092
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 5.427390812709927, total energy = -4.564092246205391

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: -4.564092
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 5.427390812546946, total energy = -4.564092246205391

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.83820572] Angstroms and c = 3.70781642630519 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.407136
         Iterations: 75
         Function evaluations: 157
Results for this minimization:
  a = 2.9638100069013973, c = 4.46019390178339, total energy = -26.407136421990838

Attempting to perform relaxation using initial lattice constant guess of a = [2.83820572] Angstroms and c = 3.9395549529492646 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.407136
         Iterations: 66
         Function evaluations: 142
Results for this minimization:
  a = 2.9638099243947047, c = 4.460193924541811, total energy = -26.407136421990845

Attempting to perform relaxation using initial lattice constant guess of a = [2.83820572] Angstroms and c = 4.17129347959334 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.407136
         Iterations: 69
         Function evaluations: 145
Results for this minimization:
  a = 2.9638099978461154, c = 4.460193923782371, total energy = -26.407136421990845

Attempting to perform relaxation using initial lattice constant guess of a = [2.83820572] Angstroms and c = 4.403032006237414 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.407136
         Iterations: 64
         Function evaluations: 140
Results for this minimization:
  a = 2.9638099624465593, c = 4.460193945393721, total energy = -26.40713642199088

Attempting to perform relaxation using initial lattice constant guess of a = [2.83820572] Angstroms and c = 4.634770532881488 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.407136
         Iterations: 65
         Function evaluations: 140
Results for this minimization:
  a = 2.9638099060590255, c = 4.460193914756911, total energy = -26.407136421990838

Attempting to perform relaxation using initial lattice constant guess of a = [2.83820572] Angstroms and c = 4.866509059525563 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.407136
         Iterations: 69
         Function evaluations: 153
Results for this minimization:
  a = 2.963809940442251, c = 4.460193915488441, total energy = -26.40713642199084

Attempting to perform relaxation using initial lattice constant guess of a = [2.83820572] Angstroms and c = 5.098247586169638 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.407136
         Iterations: 68
         Function evaluations: 148
Results for this minimization:
  a = 2.9638099502478727, c = 4.460193924685958, total energy = -26.407136421990874

Attempting to perform relaxation using initial lattice constant guess of a = [2.83820572] Angstroms and c = 5.329986112813712 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.407136
         Iterations: 75
         Function evaluations: 158
Results for this minimization:
  a = 2.963810005203233, c = 4.460193964215493, total energy = -26.407136421990835

Attempting to perform relaxation using initial lattice constant guess of a = [2.83820572] Angstroms and c = 5.561724639457786 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -26.407136
         Iterations: 74
         Function evaluations: 157
Results for this minimization:
  a = 2.96380992285401, c = 4.460193880130642, total energy = -26.407136421990838

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

 Final lattice Constants:
   a = 2.9638099624465593 Angstroms, c = 4.460193945393721 Angstroms, c/a = 1.504885

 Total energy: -26.40713642199088 eV

 Cohesive energy: -6.60178410549772 eV/atom

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