Although the above link is for QE, I thought it might help. On Wed, Aug 17, 2016 at 4:33 PM, Seyed Mohammad Tabatabaei <smt...@gmail.com > wrote:
> Hi, > > This is also my own problem. I would refer you to the following link. But > still do not know if it would help. > > http://www.quantum-espresso.org/faq/pseudopotentials/ > 2.7 Where can I find pseudopotentiaIs for hybrid/nonlocal functionals?Short > answer: nowhere, for the time being. Use pseudopotentials for the > non-hybrid functional that is closer to the hybrid you like: PBE for PBE0 > and HSE, BLYP for B3LYP. Same for nonlocal (e.g. vdw-DF) functionals: use > pseudopotentials generated for the closest GGA functional. > > On Wed, Aug 17, 2016 at 4:19 PM, Sukanya Ghosh < > ghosh.sukanya1...@gmail.com> wrote: > >> 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 >> >> >> >
