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 <[email protected]> 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>* > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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