Would you like to share your band structure plots? We haven't found such differences using different codes (siesta, gaussian, qe, vasp). It is difficult to say anything without looking at the bands, but i guess you are working with borophene.
Regards Saif Ullah Departamento de Física Instituto de Ciências Exatas - ICE Universidade Federal de Juiz de Fora - UFJF Juiz de Fora - MG - Brazil - CEP 36036-330 [email protected] Cell# +55 32 9110-7851 https://www.researchgate.net/profile/Saif_Ullah41 On Wed, Jan 24, 2018 at 2:08 PM, Zara Nosh <[email protected]> wrote: > Dear experts, > I have calculated the bandstructure of a 2d periodic system using PWscf > and siesta. the overall pictures of bandstructure are same however there > are some differences between them. > > The bandstructure calculated by vasp ( with planwave basis) is also > similar to PWscf bandstructure. And it shows that the difference is due to > the atomic like basis set of siesta. > > Now my question is that which bandstructures are more reliable? I guess > that as the structure is periodic the planewave should give a better > simulation; is it right? > > Best regards, > Zahra > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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