kpoints and symmetrization
Posted: Wed Feb 18, 2009 4:17 am
Hello,
Given a hexagonal cell and a kpoint set that doesn't have the full symmetry of the lattice I see the vasp code applying the symmetry operations of the full symmetry group to each kpoint before reducing it with the symmetry of the lattice. ( in function IBZKPT in symmetry.F). This leads to a non-equidistant kpoint set with significantly more kpoints in the irreducible zone than maximally expected from the choice of the monkhorst pack parameters.
Despite the explicit discouragement of this choice of kpoint set, I wonder why the above stated is necessary, particularly because only the lattice symmetry is used in the symmetrization of the charge density.
What consequences would not enforcing the full symmetry group have?
Thanks in advance
Given a hexagonal cell and a kpoint set that doesn't have the full symmetry of the lattice I see the vasp code applying the symmetry operations of the full symmetry group to each kpoint before reducing it with the symmetry of the lattice. ( in function IBZKPT in symmetry.F). This leads to a non-equidistant kpoint set with significantly more kpoints in the irreducible zone than maximally expected from the choice of the monkhorst pack parameters.
Despite the explicit discouragement of this choice of kpoint set, I wonder why the above stated is necessary, particularly because only the lattice symmetry is used in the symmetrization of the charge density.
What consequences would not enforcing the full symmetry group have?
Thanks in advance