[Pw_forum] Problem with newly implemented LDA -1/2 in atomic code (ld1)

[Layla Martin-Samos]

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://lists.quantum-espresso.org/pipermail/users/attachments/20110329/bf9f7c2b/attachment.html>