No subject
Tue May 11 17:31:48 CEST 2010
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>
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