DOJO pseudopotentials

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

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8813204602
Posts: 58
Joined: Tue Jun 15, 2021 5:53 pm

DOJO pseudopotentials

Post by 8813204602 » Mon Sep 12, 2022 10:04 am

Dear developers,

I performed GW calculations for a two-dimensional magnetic material with both ONCV and DOJO pseudopotentials. The DFT band structure and QP corrections were apparently the same for both pseudopotentials (figure 1,2). But when I did the GW-BSE calculations, the absorption spectrum obtained from the ONCV pseudopotential was completely correct, while the absorption spectrum obtained from the DOJO pseudopotential was wrong (figure 3). However, when I performed GW-BSE calculations with scissor for DOJO pseudopotentials, the correct absorption spectrum was obtained (figure 4).
Is there a way to solve this problem? Because I want to perform GW-BSE calculations for a material whose scf calculations do not converge with ONCV pseudopotentials, while they converge easily with DOJO pseudopotentials.
The r-setups of GW-BSE calculations with full GW for both pseudopotentials are attached.

Thanks and Regards,
Mitra Helmi
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Last edited by 8813204602 on Mon Sep 19, 2022 6:27 pm, edited 1 time in total.
Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran

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Daniele Varsano
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Re: DOJO pseudopotentials

Post by Daniele Varsano » Mon Sep 12, 2022 10:23 am

Dear Mitra,

at first glance there are some differences between the two calculations:
1) Different number of k points
2) Slightly different lattice constants
3) Different number of QP corrections
4) Different QP gap (about 0.1 eV of difference)

As a first test, I would compare the two calculations using the same parameters.
Looking at your QP corrections, it seems that the scissor operator approximation here does not apply.

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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