the output of screened Coulomb potential

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

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

the output of screened Coulomb potential

Postby baochang » Thu Mar 03, 2016 1:48 pm

Dear developers,

Is it possible for me to get the output of the screened Coulomb potential calculated from Random Phase approximation?

I want to use this term to do some further calculations.

Thank you.

Cheers,
R.B
Chalmers Institute of Technology
baochang
 
Posts: 2
Joined: Tue Jan 15, 2013 10:31 am

Re: the output of screened Coulomb potential

Postby Daniele Varsano » Thu Mar 03, 2016 2:47 pm

Dear Boachang,
What yambo can store is the (static or dynamical) dielectric matrix \eps^-1_GG' (q). It is stored in the databases ./SAVE/ndb.em1s(d)
You can either read it using the netcdf command ncdump, or put it in a readable file adding write instructions in the code.
It is this the quantity you need? Depending on the components you need it could be a big matrix.
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/
User avatar
Daniele Varsano
 
Posts: 2026
Joined: Tue Mar 17, 2009 2:23 pm

Re: the output of screened Coulomb potential

Postby baochang » Fri Mar 04, 2016 3:10 pm

Daniele Varsano wrote:Dear Boachang,
What yambo can store is the (static or dynamical) dielectric matrix \eps^-1_GG' (q). It is stored in the databases ./SAVE/ndb.em1s(d)
You can either read it using the netcdf command ncdump, or put it in a readable file adding write instructions in the code.
It is this the quantity you need? Depending on the components you need it could be a big matrix.
Best,
Daniele


Dear Daniele,

Thank you very much for your response.
I think it is what I want. I will check the file.

By the way, does yambo support the LDA + U now? I am working on strong correlated systems mainly metal oxides. Do you have any suggestions on the possibility of using Yambo to deal with these materials? Thanks a lot.

Sincerely,
Baochang
Chalmers Institute of Technology
baochang
 
Posts: 2
Joined: Tue Jan 15, 2013 10:31 am

Re: the output of screened Coulomb potential

Postby Daniele Varsano » Fri Mar 04, 2016 3:13 pm

Dear Baochang,
Unfortunately at the moment Yambo do not support LDA+U calculation, but it is in the list of the next priority, there is people working on it and we hope to have it working in the next releases.

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/
User avatar
Daniele Varsano
 
Posts: 2026
Joined: Tue Mar 17, 2009 2:23 pm


Return to Other issues

Who is online

Users browsing this forum: No registered users and 1 guest

cron