[Pw_forum] Selection of K point for band structure calculation
kiterunner7 at gmail.com
Mon Oct 23 14:28:25 CEST 2017
1) You just need to go through the high symmetry points. The link may be
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.
Department of physics, UFJF, Brazil
On Sat, Oct 21, 2017 at 8:59 AM, Madhurya Chandel <madhurya.svnit at gmail.com>
> 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>*
> Pw_forum mailing list
> Pw_forum at pwscf.org
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