[Pw_forum] dependence of bandstructure to the basis set

Zara Nosh z.nrbsh at gmail.com
Sun Jan 21 14:33:21 CET 2018


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180121/de1222ce/attachment.html>


More information about the users mailing list