Hi Nicola,<br><br>Your comment prompted me to get the reference [ L. G. Ferreira, M. Marques<br>and L. K. Teles, Phys. Rev. B 78 125116 (2008) ] and try to figure out the way authors worked out LDA - 1/2 method, in general.<br>
>From what I see quickly in the above paper, that they have done band structure 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 Layla, <br><br>Thanks a lot. I am looking forward to hear from you about the details 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>Semiconductor Research & Development Center <br>India Systems & Technology Engineering Lab<br>
IBM India Pvt. Ltd.<br>MD3 1F B354<br>Manyata Embassy Business Park<br>Nagawara, Outer Ring Road<br>Bangalore - 560045, India<br>Phone: +91-80-28061262 <br>Mobile: +91-9901850981<br>Email: <a href="mailto:rajapand@in.ibm.com" target="_blank">rajapand@in.ibm.com</a><br>
<a href="mailto:rajanpandey@gmail.com" target="_blank">rajanpandey@gmail.com</a><br><br><div class="gmail_quote">On Tue, Mar 29, 2011 at 9:17 PM, Layla Martin-Samos <span dir="ltr"><<a href="mailto:lmartinsamos@gmail.com">lmartinsamos@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">H,<br>sometime ago 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="#888888"><br>Layla</font><div><div></div><div class="h5"><br><br><br><br><div class="gmail_quote">
2011/3/29 Nicola Marzari <span dir="ltr"><<a href="mailto:nicola.marzari@materials.ox.ac.uk" target="_blank">nicola.marzari@materials.ox.ac.uk</a>></span><br><blockquote class="gmail_quote" style="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>
nicola<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<br>
> 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 same<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 the<br>
> portion from output):<br>
><br>
><br>
> PseudoPot. # 1 for Si read from file Si.LDA.0.5.UPF<br>
> MD5 check sum: ac6493edff0fd6b486246c8fa11d17dc<br>
> Pseudo is Norm-conserving, Zval = 4.0<br>
> Generated using LDA-1/2 implemented by Leonardo Matheus Marion Jorge<br>
> Using radial grid of 431 points, 2 beta functions with:<br>
> l(1) = 0<br>
> l(2) = 1<br>
><br>
> atomic species valence mass pseudopotential<br>
> Si 4.00 28.08600 Si( 1.00)<br>
><br>
> 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 - nearly<br>
> 50% underestimated.<br>
> Not sure if I am missing something. I have attached the two scripts:<br>
> run_example-0 ==> uses LDA pseudo, and run_example ==> uses 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="#888888">--<br>
----------------------------------------------------------------------<br>
Prof Nicola Marzari Department of Materials University of Oxford<br>
Chair of Materials Modelling Director, Materials Modelling Laboratory<br>
<a href="mailto:nicola.marzari@materials.ox.ac.uk" target="_blank">nicola.marzari@materials.ox.ac.uk</a> <a href="http://mml.materials.ox.ac.uk/NM" target="_blank">http://mml.materials.ox.ac.uk/NM</a><br>
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