Hi, Does anyone know anything regarding the question I have asked already in my previous mail regarding hybrid calculation in siesta-3.2. It would be really helpful for me if someone kindly helps me about it.
Thanking you. SUKANYA GHOSH ---------- Forwarded message ---------- From: Sukanya Ghosh <ghosh.sukanya1...@gmail.com> Date: Tue, Aug 16, 2016 at 2:26 AM Subject: Query regarding calculation using hybrid functional To: siesta-l@uam.es Dear siesta-users, I have some query regarding DFT calculations using hybrid functional in Siesta-3.2. According to Siesta-3.2 manual, one has to insert a block like (shown below) in the .fdf file for hybrid calculation: %block XC.hybrid 2 GGA PBE 0.5 0.75 LDA CA 0.5 0.25 %endblock XC.hybrid I would like to know how to insert such block in the .fdf file. Because we have .psf file of any given element for either GGA or LDA exchange correlation. I do not understand how to combine them for hybrid calculation. Does one need to modify the .psf file to do hybrid calculation? If yes, then please let me know how it can be done. It would be really helpful for me if anyone kindly helps me to solve my query (doubt). I have already searched in web but unfortunately have not found any example file or any useful instruction regarding it. I would again request you all to help me to solve my doubt. Thanking you. SUKANYA GHOSH
