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: [email protected] Phone: +353 899811181, +91 9600752742
relax.in
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relax.out
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