Element = Lattice = Model = Element: N
Lattice: hcp
Model: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000
Computed model cutoff of 5.317880974933519 Angstroms
Computed isolated atomic energy of 0.0 eV for species N

==============================================================================
==============================================================================
 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: -15.352081
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.1768318505957795, total energy = -15.352080566136722

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: -15.352081
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.1768318433314606, total energy = -15.352080566136724

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: -15.352081
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.1768318500835466, total energy = -15.352080566136726

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: -15.352081
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.176831837731879, total energy = -15.352080566136719

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: -15.352081
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.176831854507327, total energy = -15.35208056613672

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: -15.352081
         Iterations: 36
         Function evaluations: 73
Results for this minimization:
  a = 3.1768318440765175, total energy = -15.352080566136724

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: -15.352081
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.1768318507820394, total energy = -15.352080566136722

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: -15.352081
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.1768318441696466, total energy = -15.35208056613672

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: -15.352081
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.176831841981037, total energy = -15.352080566136724

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: -15.352081
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.1768318442627788, total energy = -15.35208056613672

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: -15.352081
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.17683185003698, total energy = -15.352080566136724

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: -15.352081
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.1768318485468643, total energy = -15.352080566136719

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: -15.352081
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 3.176831843424588, total energy = -15.352080566136722

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: -15.352081
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.176831844449044, total energy = -15.35208056613672

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: -15.352081
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.176831854507327, total energy = -15.352080566136719

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: -15.352081
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.176831843424589, total energy = -15.35208056613672

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: -15.352081
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.1768318436457768, total energy = -15.35208056613672

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: -15.352081
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.176831842213869, total energy = -15.35208056613672

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: -15.352081
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.1768318419810377, total energy = -15.35208056613672

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: -15.352081
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.176831854507327, total energy = -15.352080566136719

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: -15.352081
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.1768318540416636, total energy = -15.352080566136715

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: -15.352081
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.1768318451941013, total energy = -15.35208056613672

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: -15.352081
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.1768318444490435, total energy = -15.352080566136719

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: -15.352081
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.1768318442511365, total energy = -15.352080566136722

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: -15.352081
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.176831855904311, total energy = -15.352080566136717

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: -15.352081
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.1768318609334494, total energy = -15.352080566136715

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: -15.352081
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.1768318488379004, total energy = -15.35208056613672

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: -15.352081
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.176831847953146, total energy = -15.35208056613672

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: -15.352081
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.176831841305827, total energy = -15.35208056613672

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: -15.352081
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.1768318489193916, total energy = -15.352080566136719

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: -15.352081
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.176831842493262, total energy = -15.35208056613672

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: -15.352081
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.1768318431917564, total energy = -15.352080566136719

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: -15.352081
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.176831848049188, total energy = -15.352080566136719

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.17683185] Angstroms and c = 4.1501957500408295 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.352081
         Iterations: 76
         Function evaluations: 160
Results for this minimization:
  a = 3.17684066168453, c = 5.187715872882631, total energy = -15.352080569859487

Attempting to perform relaxation using initial lattice constant guess of a = [3.17683185] Angstroms and c = 4.409582984418382 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.352081
         Iterations: 71
         Function evaluations: 148
Results for this minimization:
  a = 3.1768406584716686, c = 5.1877158927580345, total energy = -15.35208056985949

Attempting to perform relaxation using initial lattice constant guess of a = [3.17683185] Angstroms and c = 4.668970218795934 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.352081
         Iterations: 75
         Function evaluations: 155
Results for this minimization:
  a = 3.1768406558121955, c = 5.187715922881955, total energy = -15.352080569859487

Attempting to perform relaxation using initial lattice constant guess of a = [3.17683185] Angstroms and c = 4.928357453173486 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.352081
         Iterations: 62
         Function evaluations: 136
Results for this minimization:
  a = 3.1768406723189253, c = 5.187715893798201, total energy = -15.352080569859483

Attempting to perform relaxation using initial lattice constant guess of a = [3.17683185] Angstroms and c = 5.187744687551039 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.352081
         Iterations: 62
         Function evaluations: 137
Results for this minimization:
  a = 3.1768406551182977, c = 5.187715907308512, total energy = -15.352080569859487

Attempting to perform relaxation using initial lattice constant guess of a = [3.17683185] Angstroms and c = 5.447131921928591 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.352081
         Iterations: 74
         Function evaluations: 148
Results for this minimization:
  a = 3.1768406537923113, c = 5.187715895948457, total energy = -15.352080569859487

Attempting to perform relaxation using initial lattice constant guess of a = [3.17683185] Angstroms and c = 5.706519156306143 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.352081
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 3.176840663292812, c = 5.187715876940411, total energy = -15.352080569859488

Attempting to perform relaxation using initial lattice constant guess of a = [3.17683185] Angstroms and c = 5.9659063906836955 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.352081
         Iterations: 70
         Function evaluations: 149
Results for this minimization:
  a = 3.176840663193289, c = 5.187715876218161, total energy = -15.352080569859485

Attempting to perform relaxation using initial lattice constant guess of a = [3.17683185] Angstroms and c = 6.225293625061248 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.352081
         Iterations: 73
         Function evaluations: 154
Results for this minimization:
  a = 3.1768406593732936, c = 5.187715906951626, total energy = -15.352080569859487

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

 Final lattice Constants:
   a = 3.1768406584716686 Angstroms, c = 5.1877158927580345 Angstroms, c/a = 1.632980

 Total energy: -15.35208056985949 eV

 Cohesive energy: -3.8380201424648726 eV/atom

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