Hubbard parameter

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)

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pyadav
Posts: 86
Joined: Thu Nov 26, 2020 2:56 pm
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Re: Hubbard parameter

Post by pyadav » Wed Nov 02, 2022 6:38 pm

Dear Daniele,

I did the following change in yambo 5.0.1 at two different lines in the interface/p2y/mod_p2y.F file

Code: Select all

 if(pw_lda_plus_u) call warning(' LDA+U. Hubbard correction is not considered in yambo.')
but facing the same problem.
Do I need to build the yambo again for this change?

Thank you,
Pushpendra
Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.

https://sites.google.com/site/amitkag1/

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Hubbard parameter

Post by Daniele Varsano » Mon Nov 07, 2022 8:13 am

Dear Pushendra,
yes, you need to recompile the code after the change.
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/

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