Does Yambo support monoclinic structures?

Run-time issues concerning Yambo that are not covered in the above forums.

Moderators: andrea marini, Daniele Varsano, myrta gruning, Conor Hogan

Post Reply
wangy1990
Posts: 2
Joined: Thu Aug 20, 2020 9:46 am

Does Yambo support monoclinic structures?

Post by wangy1990 » Wed Oct 28, 2020 4:04 am

Dear Yambo Developers,

I am running GW calculations and obtaining the band structure. However, When I finished data initialization on a single layer monoclining material, I found that the.in file generated by Yambo had no content.Does Yambo support monoclinic structures? Does Yambo have restrictions on the structure of materials? Please clarify and tell me what to do next?
Here is the contents of my input file.


Best,
Ying

phD student
Henan Normal University
China
You do not have the required permissions to view the files attached to this post.

User avatar
Daniele Varsano
Posts: 2723
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Does Yambo support monoclinic structures?

Post by Daniele Varsano » Wed Oct 28, 2020 7:55 am

Dear Ying,

yes, there are no restrictions to the structures.
Can you elaborate more in details the steps you performed?

The yambo flow to initialize a calculation is as follow:
1) scf calculation (QE)
2) nscf calculation (QE)
3) p2y to convert QE electronic structure to Yambo databases
4) yambo setup

Which command line are you using to generate the input file, what do you want to calculate?
From your QE input I cannot see the k point sampling.
Eventually, can you post the output of p2y?
Did you perform an nscf calculation before the p2y?
Please post the needed files as an attachment and not as images (you need to rename them with an allowed format for the forum e.g .txt)

Best,
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/

wangy1990
Posts: 2
Joined: Thu Aug 20, 2020 9:46 am

Re: Does Yambo support monoclinic structures?

Post by wangy1990 » Fri Oct 30, 2020 10:37 am

Dear Daniele,

Thank you for your reply.

I think I know what the problem is and I have solved it.

Thanks again for your prompt reply!

Best,
Ying

Post Reply