[Pw_forum] bands calculation in QE

Manjusha Chugh chughmanjusha at gmail.com
Wed Dec 23 11:40:26 CET 2015


Dear QE users

I have a couple of doubts.
I want to calculate the band structure of a semiconductor, only in the
vicinity of the Fermi Level. Basically, I want to reduce the value of the
parameter 'nbnd'. I am interested to see the bands near the Fermi Energy,
not the complete band structure. Is there a way to do the same in QE?

Secondly, 'bands' calculation in QE generates a huge amount of data. (Yes,
I also have a fairly large system, but still the data stored in 'outdir' is
large.) Is there a way to reduce the storage need of data for 'bands' and
then bands.x calculations?

Thanks in advance.

Regards
Manjusha
Research Scholar
IIT Kanpur, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20151223/5cd1061a/attachment.html>


More information about the users mailing list