Dear Marzieh,
in this case it is enough to converge the gap as you are interested in energy differences.
Best,
Daniele
Convergence study issue
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Daniele Varsano
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Re: Convergence study issue
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/
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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Marzieh
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Re: Convergence study issue
Dear Dnaiele,
Sorry for asking again to be sure:
Then can I take NGsBlkXp=7 and BndsRnXp=300 as converged values for continuing of the calculation or?
Best,
Marzieh
Sorry for asking again to be sure:
Then can I take NGsBlkXp=7 and BndsRnXp=300 as converged values for continuing of the calculation or?
Best,
Marzieh
Marzieh Ghoohestani, PhD
Institute of Condensed Matter and Nanosciences,
Université Catholique de Louvain,
8 Chemin des étoiles, 1348 Louvain-la-Neuve, Belgium
https://uclouvain.be/en/directories/marzieh.ghoohestani
Institute of Condensed Matter and Nanosciences,
Université Catholique de Louvain,
8 Chemin des étoiles, 1348 Louvain-la-Neuve, Belgium
https://uclouvain.be/en/directories/marzieh.ghoohestani
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Daniele Varsano
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Re: Convergence study issue
Dear Marzieh,
I would say yes, they are pretty converged.
Best,
Daniele
I would say yes, they are pretty converged.
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/
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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Marzieh
- Posts: 30
- Joined: Sun Feb 28, 2021 8:46 pm
Re: Convergence study issue
Dear Daniele,
As I mentioned before I want to use gw correction in BSE and SHG calculations (for LiNbO3).
I am writing to ask you if ppa is enough or do I need to do this part :Beyond the plasmon pole approximation: a full frequency approach - real axis integration to see what happens (it effects on the result or no)?
I am asking because it takes time to do this part.
Best,
Marzieh
As I mentioned before I want to use gw correction in BSE and SHG calculations (for LiNbO3).
I am writing to ask you if ppa is enough or do I need to do this part :Beyond the plasmon pole approximation: a full frequency approach - real axis integration to see what happens (it effects on the result or no)?
I am asking because it takes time to do this part.
Best,
Marzieh
Marzieh Ghoohestani, PhD
Institute of Condensed Matter and Nanosciences,
Université Catholique de Louvain,
8 Chemin des étoiles, 1348 Louvain-la-Neuve, Belgium
https://uclouvain.be/en/directories/marzieh.ghoohestani
Institute of Condensed Matter and Nanosciences,
Université Catholique de Louvain,
8 Chemin des étoiles, 1348 Louvain-la-Neuve, Belgium
https://uclouvain.be/en/directories/marzieh.ghoohestani
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claudio
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- Location: Marseille
- Contact:
Re: Convergence study issue
Dear Marzieh
the non-linear part of the code use the GW correction on the energies to modify the Hamiltonian,
usually the ppa is enough to have good GW corrections.
best
Claudio
the non-linear part of the code use the GW correction on the energies to modify the Hamiltonian,
usually the ppa is enough to have good GW corrections.
best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com