Dear Zahra,
without at least some hints what you mean with "there are some
differences" and "is also similar" or which kind of system you're
interested in, it is really hard to give a definite answer.
In principle, the result of a well-converged DFT calculation should not
depend on the basis set which is used...
Regards
Thomas
On 24.01.2018 17:08, Zara Nosh 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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Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: [email protected]
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