Element = Lattice = Model = Element: Zr
Lattice: hcp
Model: Tersoff_LAMMPS_DawLawsonBauschlicher_2011pot2_ZrB__MO_728716510644_000
Computed model cutoff of 4.999999989494702 Angstroms
Computed isolated atomic energy of 0.0 eV for species Zr

==============================================================================
==============================================================================
 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: -24.695123
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.215349137783055, total energy = -24.695122763919397

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: -24.695123
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.2153491459786894, total energy = -24.695122763919404

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: -24.695123
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.2153491522185504, total energy = -24.695122763919397

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: -24.695123
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.215349145606168, total energy = -24.695122763919397

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: -24.695123
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.215349163860086, total energy = -24.695122763919386

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: -24.695123
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.21534915417433, total energy = -24.695122763919393

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: -24.695123
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.2153491415083404, total energy = -24.695122763919397

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: -24.695123
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.2153491525095887, total energy = -24.695122763919397

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: -24.695123
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.2153491318225913, total energy = -24.695122763919404

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: -24.695123
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.2153491355013104, total energy = -24.695122763919404

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: -24.695123
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.2153491392731675, total energy = -24.69512276391939

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: -24.695123
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.2153491465025557, total energy = -24.695122763919386

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: -24.695123
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.215349122940097, total energy = -24.695122763919386

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: -24.695123
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.215349156176672, total energy = -24.695122763919386

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: -24.695123
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.215349167119713, total energy = -24.695122763919393

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: -24.695123
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.2153491426724945, total energy = -24.6951227639194

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: -24.695123
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.2153491437435155, total energy = -24.695122763919397

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: -24.695123
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.2153491302597104, total energy = -24.695122763919397

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: -24.695123
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.2153491447912534, total energy = -24.695122763919397

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: -24.695123
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.2153491440927606, total energy = -24.695122763919397

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: -24.695123
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.215349136292934, total energy = -24.695122763919397

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: -24.695123
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.2153491601347914, total energy = -24.69512276391939

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: -24.695123
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.21534913033247, total energy = -24.695122763919397

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: -24.695123
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.2153491370379905, total energy = -24.695122763919393

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: -24.695123
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.2153491556644433, total energy = -24.69512276391939

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: -24.695123
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.2153491415083417, total energy = -24.695122763919393

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: -24.695123
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.215349148167295, total energy = -24.695122763919397

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: -24.695123
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.215349134989083, total energy = -24.6951227639194

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: -24.695123
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.215349132986736, total energy = -24.6951227639194

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: -24.695123
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.2153491399716576, total energy = -24.695122763919393

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: -24.695123
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.215349146502559, total energy = -24.695122763919397

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: -24.695123
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.2153491644276047, total energy = -24.695122763919386

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: -24.695123
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 3.215349149017129, total energy = -24.6951227639194

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.21534915] Angstroms and c = 4.200514534688774 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.695123
         Iterations: 73
         Function evaluations: 150
Results for this minimization:
  a = 3.215349145869273, c = 5.25064314435485, total energy = -24.695122763919397

Attempting to perform relaxation using initial lattice constant guess of a = [3.21534915] Angstroms and c = 4.463046693106823 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.695123
         Iterations: 75
         Function evaluations: 159
Results for this minimization:
  a = 3.215349133267206, c = 5.250643172399782, total energy = -24.695122763919397

Attempting to perform relaxation using initial lattice constant guess of a = [3.21534915] Angstroms and c = 4.725578851524872 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.695123
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 3.2153491412557202, c = 5.250643221012267, total energy = -24.6951227639194

Attempting to perform relaxation using initial lattice constant guess of a = [3.21534915] Angstroms and c = 4.98811100994292 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.695123
         Iterations: 69
         Function evaluations: 142
Results for this minimization:
  a = 3.215349128295696, c = 5.250643244331769, total energy = -24.695122763919386

Attempting to perform relaxation using initial lattice constant guess of a = [3.21534915] Angstroms and c = 5.250643168360969 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.695123
         Iterations: 65
         Function evaluations: 145
Results for this minimization:
  a = 3.2153491402618632, c = 5.25064318251649, total energy = -24.695122763919404

Attempting to perform relaxation using initial lattice constant guess of a = [3.21534915] Angstroms and c = 5.513175326779018 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.695123
         Iterations: 70
         Function evaluations: 146
Results for this minimization:
  a = 3.2153491609523783, c = 5.250643079713738, total energy = -24.69512276391939

Attempting to perform relaxation using initial lattice constant guess of a = [3.21534915] Angstroms and c = 5.775707485197066 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.695123
         Iterations: 73
         Function evaluations: 152
Results for this minimization:
  a = 3.2153491392543203, c = 5.2506431582486925, total energy = -24.695122763919407

Attempting to perform relaxation using initial lattice constant guess of a = [3.21534915] Angstroms and c = 6.038239643615115 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.695123
         Iterations: 75
         Function evaluations: 160
Results for this minimization:
  a = 3.2153491511520915, c = 5.250643109036408, total energy = -24.69512276391939

Attempting to perform relaxation using initial lattice constant guess of a = [3.21534915] Angstroms and c = 6.300771802033164 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -24.695123
         Iterations: 72
         Function evaluations: 149
Results for this minimization:
  a = 3.2153491291837146, c = 5.25064318456805, total energy = -24.695122763919393

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

 Final lattice Constants:
   a = 3.2153491392543203 Angstroms, c = 5.2506431582486925 Angstroms, c/a = 1.632993

 Total energy: -24.695122763919407 eV

 Cohesive energy: -6.173780690979852 eV/atom

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