[QE-users] How to find ground state energy??

[Vivek Christhunathan]

Hi Everyone,

I want to find ground state energy of the HCP Ti and O atoms
to do formation energy calculation. Is there any other individual
calculation to get ground state energy for the above atoms or the total
energy of a relax calculation is enough??

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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