Thank you sir for the reply . I was just confused how to use DFT+Ueff . Still I have some query If I follow the first method for DFT+Ueff (U-J) then isn't just like DFT+U method which will just use a small U=Ueff (Ueff=U-J) instead of large original U ? Then how will the code differentiate DFT+U and DFT+Ueff ?
Kind Regards Paresh On Wed, Sep 30, 2015 at 10:28 PM, Matteo Cococcioni <mat...@umn.edu> wrote: > > dear Paresh, > > for 2) the code does what is explained in PRB 84, 115108 (2011), which is > not Ueff = U-J > > if you need DFT+Ueff just use 1) with U = Ueff. > > Best, > > Matteo > > On Sat, Sep 26, 2015 at 8:58 AM, paresh rout <paresh.rou...@gmail.com> > wrote: > >> Dear all, >> I want to confirm DFT+U , DFT+Ueff and DFT+U+J method that quantum >> espresso uses . So far I understand >> 1- For simply DFT+U calculation I have to use >> lda_plus_u=.true. >> lda_plus_u_kind=0 >> Hubbard_U(i)=U value >> 2-For DFT+Ueff (where Ueff=U-J) >> lda_plus_u=.true. >> lda_plus_u_kind=0 >> Hubbard_U(i)=U value >> Hubbard_J0(i)=J values >> 3-For DFT+U+J method >> lda_plus_u=.true. >> lda_plus_u_kind=1 >> Hubbard_U(i)=U value >> Hubbard_J(i,ityp)=J values >> If the above ways are right then for DFT+Ueff case >> does the code will do Ueff=U-J ? >> Any help would be highly appreciated . >> >> Kind Regards >> Paresh Chandra Rout >> Research Scholar >> Indian Institute of Science Education and Research Bhopal >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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