I just want to add that DOS(E) = \sum \delta(E - \epsilon_{nk}). (n is band index). For regular DOS, summation is over the whole Brillouin zone. In your case, summation is restricted to k-points along a path. And weight for each k-point is either 1 (spin polarized calculation) or 2 (non polarized). But if you want to include contributions from equivalent k-path, weight factor for each k-point has to include multiplicity due to symmetry. Delta function can be approximated by a Gaussian. And \epsilon_{nk} can be found in case.qtl (in units of Ry).
PDOS(E) = \sum \delta(E-\epsilon_{nk}) w_{nk , lm}. w_{nk, lm} is the weight of orbital |lm>. It can be found in case.qtl as well. Yundi On Wed, Aug 28, 2019 at 12:00 AM Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Not with standard wien2k tools. > > However, you can write your own little programs, eg. > > reading the case.qtl file for an arbitrary k-mesh of your choice and do > a "root sampling", i.e. divide your energy mesh into some intervals and > count the number of eigenvalues (times the multiplicity of the k-point) > in each E-interval. Plot the corresponding histogram. > > An alternative is to modify tetra such, that instead of summing over all > tetrahedra, it sums only over those involving k-points of your choice. > For this you need to understand the case.kgen file, which lists the > vertices of all tetrahedra and you select only thos which contain the > desired k-points. > > > > On 8/27/19 6:12 PM, Jens Biegert wrote: > > Dear All, > > > > I was wondering wether I can get the DOS, or better PDOS, for a > > specified k-path. Say, instead of an integration over the whole > > Brillouin zone, just (like for the bandstructure) along gamma to K to M > > to gamma. > > > > If not possible, can I restrict 3D k-space integration close to e.g. the > > K point such as to get the PDOS close to K? > > > > I saw some previous answers that seem to hint at this not being > > possible, but it was not clear to me. > > > > Best regards, > > > > Jens Biegert > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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