[Pw_forum] dependence of bandstructure to the basis set

[Lorenzo Paulatto]

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" <z.nrbsh at gmail.com> 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



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