Element = Lattice = Model = Element: Ga
Lattice: hcp
Model: Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_000
Computed model cutoff of 3.699999999701983 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ga

==============================================================================
==============================================================================
 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: -13.202625
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.9222923815250446, total energy = -13.202624797922722

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: -13.202625
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.922292380407452, total energy = -13.202624797922727

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: -13.202625
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.9222923901397735, total energy = -13.20262479792273

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: -13.202625
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.9222923833876915, total energy = -13.202624797922734

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: -13.202625
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.922292373701934, total energy = -13.202624797922729

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: -13.202625
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.9222923787310737, total energy = -13.202624797922738

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: -13.202625
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.9222923934459697, total energy = -13.202624797922748

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: -13.202625
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.9222924045752734, total energy = -13.202624797922738

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: -13.202625
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.922292393445972, total energy = -13.202624797922734

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: -13.202625
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.9222923696041114, total energy = -13.202624797922734

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: -13.202625
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.922292417287828, total energy = -13.202624797922738

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: -13.202625
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.922292401641605, total energy = -13.20262479792274

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: -13.202625
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.922292396426201, total energy = -13.20262479792275

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: -13.202625
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.922292387252675, total energy = -13.202624797922757

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: -13.202625
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.922292420268059, total energy = -13.202624797922738

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: -13.202625
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.922292375599501, total energy = -13.202624797922747

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: -13.202625
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.9222924038767815, total energy = -13.202624797922757

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: -13.202625
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.9222923843190074, total energy = -13.20262479792275

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: -13.202625
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.9222923968918626, total energy = -13.202624797922761

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: -13.202625
         Iterations: 37
         Function evaluations: 76
Results for this minimization:
  a = 2.922292392299278, total energy = -13.202624797922764

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: -13.202625
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.9222923830151553, total energy = -13.20262479792277

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: -13.202625
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.922292404249309, total energy = -13.202624797922756

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: -13.202625
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.9222924024797976, total energy = -13.202624797922764

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.92229238] Angstroms and c = 3.817666782724818 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.339114
         Iterations: 74
         Function evaluations: 158
Results for this minimization:
  a = 2.860755593409302, c = 5.01204574355805, total energy = -13.339113510903319

Attempting to perform relaxation using initial lattice constant guess of a = [2.92229238] Angstroms and c = 4.056270956645119 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.339114
         Iterations: 72
         Function evaluations: 149
Results for this minimization:
  a = 2.8607555988291686, c = 5.012045744719018, total energy = -13.339113510903324

Attempting to perform relaxation using initial lattice constant guess of a = [2.92229238] Angstroms and c = 4.294875130565421 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.339114
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 2.8607556030856687, c = 5.01204575004316, total energy = -13.339113510903326

Attempting to perform relaxation using initial lattice constant guess of a = [2.92229238] Angstroms and c = 4.533479304485722 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.339114
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 2.8607555912062903, c = 5.012045736329046, total energy = -13.339113510903335

Attempting to perform relaxation using initial lattice constant guess of a = [2.92229238] Angstroms and c = 4.772083478406023 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.339114
         Iterations: 70
         Function evaluations: 145
Results for this minimization:
  a = 2.860755596456916, c = 5.012045722073846, total energy = -13.339113510903331

Attempting to perform relaxation using initial lattice constant guess of a = [2.92229238] Angstroms and c = 5.010687652326324 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.339114
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 2.8607556001892394, c = 5.012045721979507, total energy = -13.339113510903342

Attempting to perform relaxation using initial lattice constant guess of a = [2.92229238] Angstroms and c = 5.249291826246626 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.339114
         Iterations: 75
         Function evaluations: 152
Results for this minimization:
  a = 2.860755595852062, c = 5.012045739053564, total energy = -13.339113510903333

Attempting to perform relaxation using initial lattice constant guess of a = [2.92229238] Angstroms and c = 5.487896000166927 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.339114
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 2.860755609535581, c = 5.012045719048188, total energy = -13.339113510903335

Attempting to perform relaxation using initial lattice constant guess of a = [2.92229238] Angstroms and c = 5.726500174087228 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.339114
         Iterations: 71
         Function evaluations: 150
Results for this minimization:
  a = 2.8607555938792717, c = 5.012045715534752, total energy = -13.339113510903335

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

 Final lattice Constants:
   a = 2.8607556001892394 Angstroms, c = 5.012045721979507 Angstroms, c/a = 1.752001

 Total energy: -13.339113510903342 eV

 Cohesive energy: -3.3347783777258355 eV/atom

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