[Wien] Orientation of orbitals relative to unit cell basis vectors

2010-05-25 Thread Peter Blaha
In the UG you find the corresponding bravais matrices. Usually, first c is alingd with z, and the others have some different direction. Note in particular, that when you have some symmetry left, a "local rotation matrix" might be present and change the coordinate system. If you are not sure abo

[Wien] Orientation of orbitals relative to unit cell basis vectors

2010-05-25 Thread Johan Eriksson
Dear Wien2k developers and user community, When plotting bands with p-charater one can plot px,py and pz. I'm curious of how the orientation of these orbitals are related to the basis vectors a,b and c of a struct where either two or all three of the basis vectors are non-orthogonal. Best wishe