[Pw_forum] Selection of K point for band structure calculation

[Saif Ullah]

Dear Madhurya,

1) You just need to go through the high symmetry points. The link may be
useful:  http://web.mit.edu/xcrysden_v1.5.60/www/XCRYSDEN/doc/kpath.html)

2) Fermi energy is important. You can use grep Fermi filename-scf.out, The
other values are for the energy range and how it will be divided. you can
choose e.g 0.1 10 etc.

Regards
Saif
Department of physics, UFJF, Brazil

On Sat, Oct 21, 2017 at 8:59 AM, Madhurya Chandel <madhurya.svnit at gmail.com>
wrote:

> Respected QE Users
>
> 1)I have a doubt that how to choose the number of K point for band
> structure calculation using Xcysden K path selection?
> 2) while doing the band structure calculation how to chose Fermi energy
> (=  eV), deltaE and reference energy? Do these values affect the band
> structure plot?
>
> Thanking you
>
> With regards
>
> *Madhurya Chandel*
>
> *Research Scholar *
>
> *Department of Chemistry *
>
> *BITS PILANI, GOA campus*
>
> *+91-7507546773 <+91%2075075%2046773>*
>
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