It is possible that a localized basis set code misses a state, especially in the conduction bands, if the choice of the basis set is not ideal. However it is also possible that you made an honest mistake in on of the calculations.
Kind regards -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Jan 24, 2018 17:10, "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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