Box cutoff

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano

Post Reply
User avatar
wachr
Posts: 32
Joined: Wed Sep 24, 2014 4:43 pm

Re: Box cutoff

Post by wachr » Fri Oct 07, 2016 3:05 pm

Dear Daniele,
I've created a "convergence issues" subforum.
great! Thanks!

The entry will not come today or tomorrow - but in a reasonable short period of time.

Kind regards!
Christian
Christian Wagner
Institute of Physics
Chemnitz University of Technology, Germany
Top
User avatar
wachr
Posts: 32
Joined: Wed Sep 24, 2014 4:43 pm

Re: Box cutoff

Post by wachr » Mon Oct 17, 2016 12:24 pm

P.S. I am not yet allowed to post a topic in the new subforum ;).

Finally, I got the G0W0 band gap in the truncated CNT converged, which was due to a low number of Gvectors :). Therefore, I wanted to start the post.
Christian Wagner
Institute of Physics
Chemnitz University of Technology, Germany
Top
User avatar
Daniele Varsano
Posts: 4198
Joined: Tue Mar 17, 2009 2:23 pm
Contact:
Contact Daniele Varsano

Re: Box cutoff

Post by Daniele Varsano » Mon Oct 17, 2016 12:33 pm

Dear Christian,
can you please try now if you have the permissions to post?

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
Top
User avatar
wachr
Posts: 32
Joined: Wed Sep 24, 2014 4:43 pm

Re: Box cutoff

Post by wachr » Mon Oct 17, 2016 12:59 pm

can you please try now if you have the permissions to post?
I am allowed to post, now. Thanks so much!

Christian
Christian Wagner
Institute of Physics
Chemnitz University of Technology, Germany
Top
Post Reply

Return to “GW calculations”