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: [email protected] Phone: +353 899811181, +91 9600752742
eels.in
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scf.in
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ts_eels.in
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