[QE-users] q1, q2, q3 values for turbo_eels.x method

[Vivek Christhunathan]

Hi Everyone,

Greetings!!!

I am trying to do absorption spectrum calculation for anatase TiO2 which
consist of 48 atoms (2x2x1 supercell) by using turbo_eels.x method. I have
done scf calculation for this.
The default value for q1, q2, and q3 is 1. So, to get the correct output
data for the calculation what value should I give for q1, q2, and q3 tags
which are present in the turbo_eels.x.

Please find the attached files for the reference.

Your response is highly appreciated.

Thanks in advance.

Kind Regards,

Vivek C


__________________________________

Vivek Christhunathan

PhD researcher

Mechanical Engineering

College of Engineering and Informatics

Room 2053

Alice Perry Engineering Building

National University of Ireland Galway

Ireland
E-mail: v.christhunathan1 at nuigalway.ie
Phone: +353 899811181, +91 9600752742
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