Adding a new dimension to DFT calculations of solids ...
Known limitations and bugs of WIEN2k
©2001 by P. Blaha, K. Schwarz and J. Luitz
This section will be updated regularly as problems get fixed (or new appear)
- Centered monoclinic lattices: Only settings with a monoclinic angle
gamma (B-setting, or in WIEN-terms a CXZ lattice) are allowed. You must transform your setting to this one.
- In spin-orbit calculations forces are not yet implemented . However,
it is possible to switch-off SO for light elements (eg. oxygens) and keep SO
only for the heavy ones. In this case, the forces on the atoms without SO are
still ok and can be used for structural optimization.
- In spin-orbit calculations with relativistic local orbitals (RLO's) the
EFG (and also the dipolar Hyperfinefields) are wrong. Use RLO's only for
energies. Also optics does not work with RLO's.
- The optic package does not work with relativistic local orbitals.
- Plotting wavefunctions using lapw7 does not work with APW+lo nor
with relativistic local orbitals. You have to use the original LAPW(+LO)
- The irrep package does not work for k-points at the surface of a BZ for non-symmorphic spacegroups, since the corresponding (more complicated) group theory is not implemented. Eventually you may shift the k-points at the surface slightly away to break this special symmetry.
©2001 by P. Blaha and K. Schwarz