Hello,
In the QE input file, I have two types of O atoms labeled as O and Ox. When I analyze the r_setup file, I see that Yambo identifies Ox as "xx". Is it safe to continue the calculation like this?
Here I have attached the report file and the SCF input.
Thanks
Niranji
issue with r_setup file
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issue with r_setup file
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Niranji Ekanayake
PhD Candidate
Department of Chemistry
Queen's University
Kingston, ON K7L 3N6
Canada
PhD Candidate
Department of Chemistry
Queen's University
Kingston, ON K7L 3N6
Canada
- Daniele Varsano
- Posts: 4098
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: issue with r_setup file
Dear Niranji,
this should not be an issue. Just verify that the number of electrons in the unit cell is correct.
From the report file you have 292 filled bands, which means 584 electrons.
If you are using sg15 Ti pseudo (z_valence electrons=12), it seems ok:
12*24+49*6+2=584
Best,
Daniele
this should not be an issue. Just verify that the number of electrons in the unit cell is correct.
From the report file you have 292 filled bands, which means 584 electrons.
If you are using sg15 Ti pseudo (z_valence electrons=12), it seems ok:
12*24+49*6+2=584
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/
-
- Posts: 35
- Joined: Mon Oct 24, 2022 7:23 pm
Re: issue with r_setup file
Hello Daniele,
Thank you for the quick reply!
Niranji
Thank you for the quick reply!
Niranji
Niranji Ekanayake
PhD Candidate
Department of Chemistry
Queen's University
Kingston, ON K7L 3N6
Canada
PhD Candidate
Department of Chemistry
Queen's University
Kingston, ON K7L 3N6
Canada