Element = Lattice = Model = Element: Ga
Lattice: hcp
Model: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000
Computed model cutoff of 6.038126176036936 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))

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_full_bin_atomonly.cpp:89
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.125 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 = 1.125 Angstroms
Exception message:
ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_full_bin_atomonly.cpp:89
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.25 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 = 1.25 Angstroms
Exception message:
ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_full_bin_atomonly.cpp:89
Continuing...


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: -11.159684
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.0232103265822, total energy = -11.159683588795343

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: -11.159684
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.0232103344984385, total energy = -11.159683588795346

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: -11.159684
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.0232103401795043, total energy = -11.159683588795339

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: -11.159684
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.023210322484373, total energy = -11.15968358879534

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: -11.159684
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.0232103252783418, total energy = -11.159683588795344

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: -11.159684
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.0232103347778345, total energy = -11.159683588795339

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: -11.159684
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.023210318188649, total energy = -11.15968358879534

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: -11.159684
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.0232103101909162, total energy = -11.159683588795335

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: -11.159684
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.023210326582192, total energy = -11.159683588795343

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: -11.159684
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.0232103171292692, total energy = -11.159683588795339

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: -11.159684
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.023210338375066, total energy = -11.159683588795334

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: -11.159684
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.023210326582194, total energy = -11.159683588795344

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: -11.159684
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.0232103481888775, total energy = -11.159683588795339

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: -11.159684
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.0232103252783418, total energy = -11.159683588795343

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: -11.159684
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.0232103203888983, total energy = -11.159683588795337

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: -11.159684
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.023210318386554, total energy = -11.159683588795339

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: -11.159684
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.0232103206682948, total energy = -11.159683588795339

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: -11.159684
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.023210340738296, total energy = -11.159683588795335

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: -11.159684
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.023210347292478, total energy = -11.159683588795339

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: -11.159684
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.0232103253656533, total energy = -11.159683588795346

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: -11.159684
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.0232103131362216, total energy = -11.159683588795332

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: -11.159684
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.023210336267947, total energy = -11.159683588795337

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: -11.159684
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.0232103301677866, total energy = -11.15968358879534

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: -11.159684
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.0232103365939094, total energy = -11.159683588795343

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: -11.159684
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.0232103223825106, total energy = -11.15968358879534

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: -11.159684
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.0232103101909127, total energy = -11.159683588795335

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: -11.159684
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.023210350237786, total energy = -11.159683588795337

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: -11.159684
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.023210326582195, total energy = -11.159683588795343

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: -11.159684
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.023210321035001, total energy = -11.15968358879534

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: -11.159684
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.0232103301677853, total energy = -11.15968358879534

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: -11.159684
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.023210322484369, total energy = -11.159683588795337

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: -11.159684
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.0232103419199103, total energy = -11.15968358879534

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: -11.159684
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.0232103360031055, total energy = -11.159683588795343

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: -11.159684
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.0232103265821904, total energy = -11.15968358879534

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: -11.159684
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.0232103252783418, total energy = -11.15968358879534

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: -11.159684
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.023210348188872, total energy = -11.159683588795343

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: -11.159684
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.0232103198999516, total energy = -11.159683588795337

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: -11.159684
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 3.0232103169662796, total energy = -11.159683588795337

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: -11.159684
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.02321033971966, total energy = -11.159683588795346

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.02321033] Angstroms and c = 3.949505442469347 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.171294
         Iterations: 72
         Function evaluations: 151
Results for this minimization:
  a = 3.059354120635211, c = 4.83870784288407, total energy = -11.17129374430017

Attempting to perform relaxation using initial lattice constant guess of a = [3.02321033] Angstroms and c = 4.196349532623682 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.171294
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 3.0593540898497653, c = 4.838707841165597, total energy = -11.171293744300174

Attempting to perform relaxation using initial lattice constant guess of a = [3.02321033] Angstroms and c = 4.443193622778017 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.171294
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 3.0593540832888992, c = 4.8387078904957725, total energy = -11.171293744300172

Attempting to perform relaxation using initial lattice constant guess of a = [3.02321033] Angstroms and c = 4.690037712932351 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.171294
         Iterations: 64
         Function evaluations: 138
Results for this minimization:
  a = 3.0593540916899995, c = 4.838707856696057, total energy = -11.171293744300174

Attempting to perform relaxation using initial lattice constant guess of a = [3.02321033] Angstroms and c = 4.936881803086685 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.171294
         Iterations: 66
         Function evaluations: 141
Results for this minimization:
  a = 3.0593541061105562, c = 4.838707854269497, total energy = -11.17129374430017

Attempting to perform relaxation using initial lattice constant guess of a = [3.02321033] Angstroms and c = 5.18372589324102 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.171294
         Iterations: 70
         Function evaluations: 150
Results for this minimization:
  a = 3.059354104563783, c = 4.838707845548577, total energy = -11.171293744300169

Attempting to perform relaxation using initial lattice constant guess of a = [3.02321033] Angstroms and c = 5.430569983395355 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.171294
         Iterations: 75
         Function evaluations: 160
Results for this minimization:
  a = 3.0593541139995777, c = 4.838707837760454, total energy = -11.17129374430017

Attempting to perform relaxation using initial lattice constant guess of a = [3.02321033] Angstroms and c = 5.677414073549689 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.171294
         Iterations: 74
         Function evaluations: 155
Results for this minimization:
  a = 3.0593541069989265, c = 4.838707885622726, total energy = -11.171293744300169

Attempting to perform relaxation using initial lattice constant guess of a = [3.02321033] Angstroms and c = 5.924258163704023 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -11.171294
         Iterations: 80
         Function evaluations: 166
Results for this minimization:
  a = 3.059354104785424, c = 4.838707903652157, total energy = -11.17129374430017

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

 Final lattice Constants:
   a = 3.0593540898497653 Angstroms, c = 4.838707841165597 Angstroms, c/a = 1.581611

 Total energy: -11.171293744300174 eV

 Cohesive energy: -2.7928234360750435 eV/atom

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