ure calculation of several materials using VASP<br>and SIESTA and obtained = the band gaps in excellent agreement with experiments. So my guess is that = they are propagating <br> the "LDA-1/2" pseudo in the extended system as is. <br><br>Hi Lay= la, <br><br>Thanks a lot. I am looking forward to hear from you about the d= etails of LDA-1/2 in QE-4.3a.<br><br>Thanks, and regards,<br><br>Rajan<br> <br>Rajan K. Pandey, Ph.D.<br><br>Advisory Research Engineer,<br>Semiconduc= tor Research & Development Center <br>India Systems & Technology En= gineering Lab<br> IBM India Pvt. Ltd.<br>MD3 1F B354<br>Manyata Embassy=A0 Business Park<br>N= agawara, Outer Ring Road<br>Bangalore - 560045, India<br>Phone: +91-80-2806= 1262 <br>Mobile: +91-9901850981<br>Email: <a href=3D"mailto:rajapand at in.ibm= .com" target=3D"_blank">rajapand at in.ibm.com</a><br>
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 <a href=3D"mailto:rajanpandey at gmail.com" = target=3D"_blank">rajanpandey at gmail.com</a><br><br><div class=3D"gmail_quot= e">On Tue, Mar 29, 2011 at 9:17 PM, Layla Martin-Samos <span dir=3D"ltr">&l= t;<a href=3D"mailto:lmartinsamos at gmail.com">lmartinsamos at gmail.com</a>><= /span> wrote:<br> <blockquote class=3D"gmail_quote" style=3D"margin: 0pt 0pt 0pt 0.8ex; borde= r-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">H,<br>sometime ag= o LDA-1/2 in pwscf was working. I saw some numbers for TiO2 anatase, But I = do not remember the details.<br> <br>i'll ask around<br><br>bests regards<br><font color=3D"#888888"><br= >Layla</font><div><div></div><div class=3D"h5"><br><br><br><br><div class= =3D"gmail_quote"> 2011/3/29 Nicola Marzari <span dir=3D"ltr"><<a href=3D"mailto:nicola.mar= zari at materials.ox.ac.uk" target=3D"_blank">nicola.marzari at materials.ox.ac.u= k</a>></span><br><blockquote class=3D"gmail_quote" style=3D"margin: 0pt = 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex= ;"> <br> <br> Hi,<br> <br> If I understand correctly, you generated a lda-1/2 pseudo<br> with the atomic code, but did a lda calculation on silicon<br> with pwscf - so you will have gotten very similar but not perfectly<br> identical results, of lda bulk silicon done with a consistent<br> pseudo (lda) or an inconsistent pseudo .<br> <br> 2) not sure if lda-1/2 is in pwscf (I think not) or if it<br> can be applied to solids.<br> <br> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0nicola<br> <div><div></div><div><br> <br> <br> On 3/29/11 3:28 PM, Rajan Pandey wrote:<br> > Dear Quantum Espresso Community,<br> ><br> > I built the latest release (perhaps alpha) of QE-4.3a. Tried to look<b= r> > into the latest LDA -1/2 (assumed to be similar to SIC) in atomic code= <br> > (ld1), and from the available test case of Silicon,<br> > I decided to check if I get a corrected band gap of bulk Si (from<br> > example05). First I generated LDA - 0.5 pseudo (input deck for the sam= e<br> > is supplied with the distribution). Subsequently,<br> > to run a band structure calculation of Si, I used the template in<br> > example05. First I did band structure calculation with Si.pz-vbc.UPF,<= br> > and then another calculation with the LDA - 0.5 pseudo (Si.LDA.0.5.UPF= ).<br> > I checked the output of scf calculation of the latter (I am copying th= e<br> > portion from output):<br> ><br> ><br> > =A0 =A0 =A0 PseudoPot. # 1 for Si read from file Si.LDA.0.5.UPF<br> > =A0 =A0 =A0 MD5 check sum: ac6493edff0fd6b486246c8fa11d17dc<br> > =A0 =A0 =A0 Pseudo is Norm-conserving, Zval =3D =A04.0<br> > =A0 =A0 =A0 Generated using LDA-1/2 implemented by Leonardo Matheus Ma= rion Jorge<br> > =A0 =A0 =A0 Using radial grid of =A0431 points, =A02 beta functions wi= th:<br> > =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0l(1) =3D =A0 0<br> > =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0l(2) =3D =A0 1<br> ><br> > =A0 =A0 =A0 atomic species =A0 valence =A0 =A0mass =A0 =A0 pseudopoten= tial<br> > =A0 =A0 =A0 =A0 =A0Si =A0 =A0 =A0 =A0 =A0 =A0 4.00 =A0 =A028.08600 =A0= =A0 Si( 1.00)<br> ><br> > =A0 =A0 =A0 48 Sym.Ops. (with inversion)<br> ><br> > However, the end results of the two calculations are the same. That is= <br> > the band structure and hence the band gap in two cases are same - near= ly<br> > 50% underestimated.<br> > Not sure if I am missing something. I have attached the two scripts:<b= r> > run_example-0 =3D=3D> uses LDA pseudo, and run_example =3D=3D> u= ses LDA - 1/2<br> > pseudo.<br> > I shall appreciate any suggestion.<br> ><br> > Thanks, and regards,<br> ><br> > Rajan<br> ><br> </div></div><font color=3D"#888888">--<br> ----------------------------------------------------------------------<br> Prof Nicola Marzari =A0 =A0Department of Materials =A0 =A0University of Oxf= ord<br> Chair of Materials Modelling =A0Director, Materials Modelling Laboratory<br= > <a href=3D"mailto:nicola.marzari at materials.ox.ac.uk" target=3D"_blank">nico= la.marzari at materials.ox.ac.uk</a> =A0 =A0 <a href=3D"http://mml.materials.o= x.ac.uk/NM" target=3D"_blank">http://mml.materials.ox.ac.uk/NM</a><br> </font><div><div></div><div>_______________________________________________= <br> Pw_forum mailing list<br> <a href=3D"mailto:Pw_forum at pwscf.org" target=3D"_blank">Pw_forum at pwscf.org<= /a><br> <a href=3D"http://www.democritos.it/mailman/listinfo/pw_forum"; target=3D"_b= lank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br> </div></div></blockquote></div><br> </div></div><br>_______________________________________________<br> Pw_forum mailing list<br> <a href=3D"mailto:Pw_forum at pwscf.org">Pw_forum at pwscf.org</a><br> <a href=3D"http://www.democritos.it/mailman/listinfo/pw_forum"; target=3D"_b= lank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br> <br></blockquote></div><br> --000325557c86cafc59049fa1b5d8--
