Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

Selection of a MEANINGFUL "bandstructure" for these low-symmetry phases is a non-trivial task. You have to experiment a bit and checkout which directions are meaningful and give new information. Gama-T-L-FB-Gama-T-L does not sound very "meaningful" (why do you repeat Gamma-L-T ? how do you

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

Thank you Gavin Abo, I got your point. As I understood from this forum discussions, for Rhombohedral lattice one should always use primitive basis coordinate of high symmetry point for generating case.klist_band using xcrysden. In my case compound have space group R-3c (167) and lattice parameter

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

The xcrysden.klist outputted by XCrysDen [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12861.html ] and used as the case.klist_band input for WIEN2k for an R lattice should use the primitive reciprocal vectors [

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

Checkout the pictures of the space group in the 2 settings. It should be pretty clear. Am 16.05.2016 um 08:50 schrieb saurabh singh: Thank you so much Peter BLAHA Sir for your valuable suggestion . I have another query, In the Bilbao crystallographic server the k-vector description is given in

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

> El 16/5/2016, a las 8:50, saurabh singh escribió: > > Thank you so much Peter BLAHA Sir for your valuable suggestion . > I have another query, In the Bilbao crystallographic server the k-vector > description is given in the two basis i.e. Primitive basis and

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

Thank you so much Peter BLAHA Sir for your valuable suggestion . I have another query, In the Bilbao crystallographic server the k-vector description is given in the two basis i.e. *Primitive basis and **Conventional basis *. In the user manual of Wien2k section 7.5.3 page 120, ix,iy,iz, defines

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

You have to read the message from xcrysden more carefully: It says for this SG the "labelling" of k-points (Gamma - X- R - ...) is not supported. Otherwise it works, but you have to label the k-points yourself (eg. by comparison with the BZ displayd in the Bilbao crystallographic server).

[Wien] case.klist_band

Dear Dr. Blaha, Since wien2k does not have the template for generating the k mesh for plotting band structure of a monoclinic structure (e.g. CuO), can you kindly advice me on how to do it or provide me with a file for it. Thanks as always for your help.

[Wien] case.klist_band

Dear Dr. Blaha, kindly disregard my question as I have figure it out how to do that using xcrysden. Thanks and bye. On Sat, Jul 9, 2011 at 10:02 PM, Chinedu Ekuma cekuma1 at tigers.lsu.eduwrote: Dear Dr. Blaha, Since wien2k does not have the template for generating the k mesh for plotting