Dear Gabriele, i`m new to PW code and i wanted to know how LDA+U works with a non-magnetic calculation. Basically how the term U is treated in non-magnetic calculation. i used "mean-field" as LDA+u is a mean-field solution.
cheers, G. On Mon, Feb 22, 2010 at 4:49 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote: > > > Gianluca Giovannetti wrote: > > Sorry. it stands for "mean-field". > > I suspected... > > So your question is not much clear to me... > > PWscf implements standard DFT with the usual approximations to the XC > functional (LDA, > GGA,...) > > Or are you maybe referring to AMF (around-mean-field) for double counting > in LDA+U? > > > GS > > > > > > cheers, > > > > Gianluca > > > > On Mon, Feb 22, 2010 at 4:19 PM, Gabriele Sclauzero <sclauzer at sissa.it > > <mailto:sclauzer at sissa.it>> wrote: > > > > > > > > Gianluca Giovannetti wrote: > > > Dear All, > > > > > > i`m performing LDA+U calculations on a non magnetic state (NM). > > > This is my input file: > > [...] > > > > > > i`m wondering how in PW the MF approximation is enforced in NM > case. > > > > Please, can you tell me what does MF stand for? > > > > > > Thanks, > > > > > > GS > > > > > > > Can you give me some details? > > > > > > thank you. > > > > > > Gianluca > > > > > > > > > > > > ------------------------------------------------------------------------ > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > > > > > > o ------------------------------------------------ o > > | Gabriele Sclauzero, PhD Student | > > | c/o: SISSA & CNR-INFM Democritos, | > > | via Beirut 2-4, 34014 Trieste (Italy) | > > | email: sclauzer at sissa.it <mailto:sclauzer at sissa.it> > > | > > | phone: +39 040 3787 511 | > > | skype: gurlonotturno | > > o ------------------------------------------------ o > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100222/dade01a0/attachment.htm
