Element = Lattice = Model = Element: B
Lattice: hcp
Model: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_000
Computed model cutoff of 2.2000000012293843 Angstroms
Computed isolated atomic energy of 0.0 eV for species B

==============================================================================
==============================================================================
 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: -21.327831
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 1.9378937304019952, total energy = -21.327830768671426

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: -21.327831
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 1.9378937268862502, total energy = -21.327830768671493

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: -21.327831
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 1.9378937324509025, total energy = -21.327830768671515

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: -21.327831
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 1.9378937270492336, total energy = -21.32783076867147

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: -21.327831
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 1.9378937244415293, total energy = -21.32783076867144

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: -21.327831
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 1.9378937266767031, total energy = -21.32783076867152

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: -21.327831
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 1.9378937308210884, total energy = -21.327830768671475

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: -21.327831
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 1.9378937220317312, total energy = -21.327830768671387

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: -21.327831
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 1.937893731053919, total energy = -21.32783076867145

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: -21.327831
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 1.9378937331843185, total energy = -21.32783076867144

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: -21.327831
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 1.9378937283530828, total energy = -21.32783076867147

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 2.375, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 2.5, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 2.625, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 2.75, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 2.875, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 3.0, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 3.125, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 3.25, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 3.375, total energy = 0.0

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: 0.000000
         Iterations: 32
         Function evaluations: 95
Results for this minimization:
  a = 3.5, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [1.93789373] Angstroms and c = 2.531653763252508 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.786143
         Iterations: 84
         Function evaluations: 184
Results for this minimization:
  a = 2.430826444444135, c = 2.1821846290716422, total energy = -22.786142946693477

Attempting to perform relaxation using initial lattice constant guess of a = [1.93789373] Angstroms and c = 2.6898821234557895 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.786143
         Iterations: 82
         Function evaluations: 179
Results for this minimization:
  a = 2.430826483711748, c = 2.1821847986916665, total energy = -22.786142946675447

Attempting to perform relaxation using initial lattice constant guess of a = [1.93789373] Angstroms and c = 2.848110483659071 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -22.786143
         Iterations: 81
         Function evaluations: 175
Results for this minimization:
  a = 2.4308263478197736, c = 2.182184692279816, total energy = -22.786142946682304

Attempting to perform relaxation using initial lattice constant guess of a = [1.93789373] Angstroms and c = 3.006338843862353 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.327831
         Iterations: 67
         Function evaluations: 149
Results for this minimization:
  a = 1.9378922008487287, c = 3.1645726585828977, total energy = -21.327830768810966

Attempting to perform relaxation using initial lattice constant guess of a = [1.93789373] Angstroms and c = 3.1645672040656345 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.327831
         Iterations: 83
         Function evaluations: 173
Results for this minimization:
  a = 1.9378920525229235, c = 3.1645727043444545, total energy = -21.32783076882178

Attempting to perform relaxation using initial lattice constant guess of a = [1.93789373] Angstroms and c = 3.322795564268916 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.327831
         Iterations: 69
         Function evaluations: 154
Results for this minimization:
  a = 1.9378920321425295, c = 3.1645730299065553, total energy = -21.327830768823585

Attempting to perform relaxation using initial lattice constant guess of a = [1.93789373] Angstroms and c = 3.481023924472198 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.327831
         Iterations: 74
         Function evaluations: 161
Results for this minimization:
  a = 1.937891986468609, c = 3.1645726735583146, total energy = -21.32783076882474

Attempting to perform relaxation using initial lattice constant guess of a = [1.93789373] Angstroms and c = 3.6392522846754796 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.327831
         Iterations: 74
         Function evaluations: 159
Results for this minimization:
  a = 1.937891771375127, c = 3.1645731897347047, total energy = -21.327830768823095

Attempting to perform relaxation using initial lattice constant guess of a = [1.93789373] Angstroms and c = 3.7974806448787612 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -21.327831
         Iterations: 77
         Function evaluations: 166
Results for this minimization:
  a = 1.9378921103899378, c = 3.1645723999022963, total energy = -21.32783076881723