H, sometime ago LDA-1/2 in pwscf was working. I saw some numbers for TiO2 anatase, But I do not remember the details.
i'll ask around bests regards Layla 2011/3/29 Nicola Marzari <nicola.marzari at materials.ox.ac.uk> > > > Hi, > > If I understand correctly, you generated a lda-1/2 pseudo > with the atomic code, but did a lda calculation on silicon > with pwscf - so you will have gotten very similar but not perfectly > identical results, of lda bulk silicon done with a consistent > pseudo (lda) or an inconsistent pseudo . > > 2) not sure if lda-1/2 is in pwscf (I think not) or if it > can be applied to solids. > > nicola > > > > On 3/29/11 3:28 PM, Rajan Pandey wrote: > > Dear Quantum Espresso Community, > > > > I built the latest release (perhaps alpha) of QE-4.3a. Tried to look > > into the latest LDA -1/2 (assumed to be similar to SIC) in atomic code > > (ld1), and from the available test case of Silicon, > > I decided to check if I get a corrected band gap of bulk Si (from > > example05). First I generated LDA - 0.5 pseudo (input deck for the same > > is supplied with the distribution). Subsequently, > > to run a band structure calculation of Si, I used the template in > > example05. First I did band structure calculation with Si.pz-vbc.UPF, > > and then another calculation with the LDA - 0.5 pseudo (Si.LDA.0.5.UPF). > > I checked the output of scf calculation of the latter (I am copying the > > portion from output): > > > > > > PseudoPot. # 1 for Si read from file Si.LDA.0.5.UPF > > MD5 check sum: ac6493edff0fd6b486246c8fa11d17dc > > Pseudo is Norm-conserving, Zval = 4.0 > > Generated using LDA-1/2 implemented by Leonardo Matheus Marion > Jorge > > Using radial grid of 431 points, 2 beta functions with: > > l(1) = 0 > > l(2) = 1 > > > > atomic species valence mass pseudopotential > > Si 4.00 28.08600 Si( 1.00) > > > > 48 Sym.Ops. (with inversion) > > > > However, the end results of the two calculations are the same. That is > > the band structure and hence the band gap in two cases are same - nearly > > 50% underestimated. > > Not sure if I am missing something. I have attached the two scripts: > > run_example-0 ==> uses LDA pseudo, and run_example ==> uses LDA - 1/2 > > pseudo. > > I shall appreciate any suggestion. > > > > Thanks, and regards, > > > > Rajan > > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari Department of Materials University of Oxford > Chair of Materials Modelling Director, Materials Modelling Laboratory > nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM > _______________________________________________ > 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/20110329/bf9f7c2b/attachment.htm
