HSE calculations-details

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apple · #1 Post by **apple** » Tue Nov 02, 2010 4:50 pm

hi all,
can someone explain me the difference between HFSCREEN and LTHOMAS flags in HSE calculations. According to the manual, by setting the HFSCREEN flag to some real number, the long range Fock exchange potential will be truncated and represented by the corresponding DFT counterpart. If LTHOMAS flag is set, the manual reads, a similar decomposition of the exchange functional is used. So what is the difference? Which one should we select to achieve fast, yet well converged results ?
Thank you.

#2 Post by **admin** » Wed Nov 03, 2010 9:50 am

you need vasp.5.2 fo use these features

apple · #3 Post by **apple** » Wed Nov 03, 2010 6:51 pm

Dear admin,
I know I have to use vasp.5.2 to run HSE calculations. My question is different though: what is the difference between HFSCREEN and LTHOMAS flags, and which one should we select to achieve fast, yet well converged results.

apple · #4 Post by **apple** » Mon Nov 15, 2010 12:51 am

Dear admin,
would you please try to answer my questions from Nov 02, 2010 about the difference between HFSCREEN and LTHOMAS? The manual is not clear about them.
Thanks.