plotting p-DOS around a specific k-points

[golam_morshed]

Dear VASP users,

How to plot the projected density of states around a specific k-points? Let's say, for a hexagonal cell, I would like to plot the contribution of DOS that is coming from around the high-symmetry K point in the BZ. In simple words, is it possible to plot k-resolved DOS within VASP?

Thank you in advance.

Best,
Golam

[merzuk.kaltak]

Dear Golam,

Please take a look at PROCAR file contains the information you need.

[golam_morshed]

Thank you very much for your reply. But PROCAR seems to contain the spd- and site projected wave function character which is related to the bandstructure I think. How to convert these data into the DOS plot (# of states vs E) for a specific k-point?

[henrique_miranda]

I believe the information you are looking for is simply the eigenvalues.
For each k-point, you obtain a set of NBANDS energies.
If you want to plot the DOS around some specific point in the Brillouin zone then you will have to read both the eigenvalues and the coordinates of the k-points. Then you can compute the DOS using the eigenvalues for k-points that match your criteria. This is very specific so you will have to write your own post-processing tool.

You can read the eigenvalues from the OUTCAR file or from vasprun.xml
If you are used to python there are many packages out there that can help you to parse the vasprun.xml file.