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Hi Paul,<br>
<br>
I know of two Abinit pseudopotentials for Pr (one Troullier-Martins
and another Hartwigsen-Godecker-Hutter one). I have included them
in the database of pseudopotentials I am constructing at Cornell.
You can find them here:<br>
<br>
<a class="moz-txt-link-freetext" href="http://charter.cnf.cornell.edu/psplist.php?element=Pr">http://charter.cnf.cornell.edu/psplist.php?element=Pr</a><br>
<br>
With a little bit of luck, you may be able to convert them to
Quantum Espresso or at least gain some insight into how to construct
your own. Please note that I have not tried any calculations with
these pseudopotentials, so I can't attest to their accuracy. Paolo
may be able to use his magic to construct something much better.<br>
<br>
If you end up testing them out, please let me know the results so I
can include that info in the database. If you convert them to other
formats, I would be interested in those files as well.<br>
<br>
Best of luck!<br>
<br>
Derek<br>
<br>
<pre class="moz-signature" cols="72">################################
Derek Stewart, Ph. D.
Senior Research Associate
** New Webpage **
<a class="moz-txt-link-freetext" href="http://sites.google.com/site/dft4nano/">http://sites.google.com/site/dft4nano/</a>
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856
</pre>
<br>
On 8/25/2010 5:31 PM, w2agz wrote:
<blockquote cite="mid:5D8E94FB08604D5A8B02CA10F5079BAF@w2agzhp9280"
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<p style="margin: 0in 0in 0pt;" class="MsoNormal">Ciao Tutti
(especially Paolo, Mateo etc.),<o:p></o:p></p>
<p style="margin: 0in 0in 0pt;" class="MsoNormal"><o:p> </o:p></p>
<p style="margin: 0in 0in 0pt;" class="MsoNormal">OK, I’ve
been away for a while, busy with energy issues and trying to
understand why Alex Mueller may have been on the right track
wrt to explaining why high temperature superconductivity
manifests in the copper oxide perovskites. PW_FORUM is not
the right place to “advertize” one’s publications, but I owe
much to the QE community and its creators and contributors.
Contact me if you’re interested in further info.<o:p></o:p></p>
<p style="margin: 0in 0in 0pt;" class="MsoNormal"><o:p> </o:p></p>
<p style="margin: 0in 0in 0pt;" class="MsoNormal">The reason
for this posting is as follows:<o:p></o:p></p>
<p style="text-indent: -0.25in; margin: 0in 0in 0pt 0.5in;"
class="MsoListParagraph"><span style=""><span style="">(1)<span
style="font: 7pt 'Times New Roman';"> </span></span></span>I’d
like to investigate via QE-DFT the “properties” of several
Pr, alkaline earth-oxide perovskites, and thus need to have
an appropiate Pr pseudopotential, one that would be
compatible with the PP library of QE.<o:p></o:p></p>
<p style="text-indent: -0.25in; margin: 0in 0in 0pt 0.5in;"
class="MsoListParagraph"><span style=""><span style="">(2)<span
style="font: 7pt 'Times New Roman';"> </span></span></span>Browsing
the QE, Vanderbilt, Opium, Haber and Martins sites (US-PS,
NC-PS), I could find “none” that were pregenerated.<o:p></o:p></p>
<p style="text-indent: -0.25in; margin: 0in 0in 0pt 0.5in;"
class="MsoListParagraph"><span style=""><span style="">(3)<span
style="font: 7pt 'Times New Roman';"> </span></span></span>Therefore,
I may be “on my own,” and would appreciate advice:<o:p></o:p></p>
<p style="text-indent: -0.25in; margin: 0in 0in 0pt 1in;"
class="MsoListParagraph"><span style=""><span style="">a.<span
style="font: 7pt 'Times New Roman';"> </span></span></span>Is
the community aware of any suitable Pr PPs I could obtain
and use?<o:p></o:p></p>
<p style="text-indent: -0.25in; margin: 0in 0in 0pt 1in;"
class="MsoListParagraph"><span style=""><span style="">b.<span
style="font: 7pt 'Times New Roman';"> </span></span></span>If
not, I’d appreciate advice on how to generate my own, using
either the “famous” ld1.x, or a suitable equivalent</p>
<p style="text-indent: -0.25in; margin: 0in 0in 0pt 1in;"
class="MsoListParagraph">c. Does anyone know about or use
the "Octopus" site (<a moz-do-not-send="true"
title="http://www.tddft.org/programs/octopus
CTRL + Click to follow link"
href="http://www.tddft.org/programs/octopus">http://www.tddft.org/programs/octopus</a>)</p>
<p style="text-indent: -0.25in; margin: 0in 0in 0pt 0.5in;"
class="MsoListParagraph"><span style=""><span style="">(4)<span
style="font: 7pt 'Times New Roman';"> </span></span></span>Pr
is a particular pernicious element ([Xe] 4f3-6s2) . Simply
put, it can be either 3+ or 4+…or somewhere in between – the
4f states are known to hybidize extensively. Studies I did
at IBM on the Pr-1237 system indicated its ground quantum
state may be in some sort of “heavy fermion” configuration.
Think about it. Why is not Pr-1237 superconducting…or even
metallic, even though its crystal structure is nearly
identical to Y-1237? That’s the most unsolved mystery of 20<sup>th</sup>
century condensed matter physics…next to why the copper
oxide perovskites are superconducting at all.<o:p></o:p></p>
<p style="margin: 0in 0in 0pt;" class="MsoNormal"><o:p> </o:p></p>
<p style="margin: 0in 0in 0pt;" class="MsoNormal">Finally, I
remind all of the wisdom of David Vanderbilt’s remark,
something to the effect, “Pseudopotential generation is a
black art.”<o:p></o:p></p>
<p style="margin: 0in 0in 0pt;" class="MsoNormal"><o:p> </o:p></p>
<p style="margin: 0in 0in 0pt;" class="MsoNormal">Paolo, can
you work your magic?<o:p></o:p></p>
<p style="margin: 0in 0in 0pt;" class="MsoNormal"><o:p> </o:p></p>
<p style="margin: 0in 0in 0pt;" class="MsoNormal">Ciao, -Paul<o:p></o:p></p>
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