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issue with r_setup file

Posted: Tue Jun 25, 2024 4:27 pm
by nthiliniek
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
files.zip

Re: issue with r_setup file

Posted: Tue Jun 25, 2024 6:03 pm
by Daniele Varsano
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

Re: issue with r_setup file

Posted: Tue Jun 25, 2024 8:14 pm
by nthiliniek
Hello Daniele,

Thank you for the quick reply!

Niranji