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<P style="MARGIN: 0in 0in 0pt" class=MsoNormal><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d; FONT-SIZE: 11pt">Thanks,
Derek,<o:p></o:p></SPAN></P>
<P style="MARGIN: 0in 0in 0pt" class=MsoNormal><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d; FONT-SIZE: 11pt"><o:p> </o:p></SPAN></P>
<P style="MARGIN: 0in 0in 0pt" class=MsoNormal><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d; FONT-SIZE: 11pt">I’ll
download your Abinit PPs and let you know the results. It will be a while,
though.</SPAN></P>
<P style="MARGIN: 0in 0in 0pt" class=MsoNormal><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d; FONT-SIZE: 11pt"><o:p> </o:p></SPAN></P>
<P style="MARGIN: 0in 0in 0pt" class=MsoNormal><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d; FONT-SIZE: 11pt">I
also hope Paolo will “wave his wand” as well!<o:p></o:p></SPAN></P>
<P style="MARGIN: 0in 0in 0pt" class=MsoNormal><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d; FONT-SIZE: 11pt"><o:p> </o:p></SPAN></P>
<P style="MARGIN: 0in 0in 0pt" class=MsoNormal><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d; FONT-SIZE: 11pt">Regards,
-Paul<o:p></o:p></SPAN></P></FONT></DIV>
<DIV style="FONT: 10pt Tahoma">
<DIV><BR></DIV>
<DIV style="BACKGROUND: #f5f5f5">
<DIV style="font-color: black"><B>From:</B> <A
title="mailto:stewart@cnf.cornell.edu
CTRL + Click to follow link"
href="mailto:stewart@cnf.cornell.edu">Derek Stewart</A> </DIV>
<DIV><B>Sent:</B> Wednesday, August 25, 2010 7:06 PM</DIV>
<DIV><B>To:</B> <A
title="mailto:pw_forum@pwscf.org
CTRL + Click to follow link"
href="mailto:pw_forum@pwscf.org">PWSCF Forum</A> </DIV>
<DIV><B>Subject:</B> Re: [Pw_forum] Praseodymium
Pseudopotential(s)</DIV></DIV></DIV>
<DIV><BR></DIV>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
title="http://charter.cnf.cornell.edu/psplist.php?element=Pr
CTRL + Click to follow link"
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 type="cite">
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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><SPAN>(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><SPAN>(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><SPAN>(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><SPAN>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><SPAN>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
title="http://www.tddft.org/programs/octopus
CTRL + Click to follow link"
href="http://www.tddft.org/programs/octopus"
moz-do-not-send="true">http://www.tddft.org/programs/octopus</A>)</P>
<P style="TEXT-INDENT: -0.25in; MARGIN: 0in 0in 0pt 0.5in"
class=MsoListParagraph><SPAN><SPAN>(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></FONT></DIV><PRE wrap=""><FIELDSET class=mimeAttachmentHeader></FIELDSET>
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