[Pw_forum] How to extract high symmetry kpoints from SCF calculation

[Michael Mehl]

And for other lattice systems have a look at the Bilbao Crystallographic 
Server's k-point and Brillouin zone page:

http://www.cryst.ehu.es/cryst/get_kvec.html

which covers all the lattice types and space groups.

(What can I say? They have graduate students, I don't.)

On 03/29/2012 06:26 AM, Giuseppe Mattioli wrote:
> Dear Olayinka
> You cannot directly extract a band structure from a scf calculation. You should already know the k-
> point path  connecting high-symmetry points (paths for cubic and hexagonal systems can be found
> here: http://cst-www.nrl.navy.mil/bind/kpts/index.html), and perform a non-self-consistent
> calculation to produce a band structure, as shown in yourQE/examples/example01.
> HTH
>
> Giuseppe
>
> On Thursday 29 March 2012 07:26:56 Olayinka, Samson A. wrote:
>> I need to extract kpoints from my scf calculation in order to get the
>> K_POINTS for my bands calculation.
-- 
Michael J. Mehl
Head, Center for Computational Materials Science
Naval Research Laboratory Code 6390
Washington DC