<div dir="ltr">Dear Ari,<div><br></div><div>Thank you but I am not looking for a new GTH-type pseudopotential for Ge, nor am I trying to generate a new Ge pseudo. I am looking for the generation information of the specific Ge GTH pseudo that is hosted on the QE website, with file name "Ge.pz-hgh.UPF". See first attachment. </div><div><br></div><div>Thank you for the link, I used your instructions to get the 2nd attached file. Seeing as lmax is different here compared to Ge.pz-hgh.UPF, I am presuming these are different pseudopotentials (not just different file formats). </div><div><br></div><div>Specifically, I am looking for lmax, r_cut for each l-channel, and generating XC functional for Ge.pz-hgh.UPF. I have lmax (2) and the XC funct (PZ-LDA), so really I just need the cutoff radii that were used to generate this pseudo, if available.<br></div><div><br></div><div><br></div><div>On another point, I find that the link to M. Kracks pseudopotentials on the page <a href="http://www.quantum-espresso.org/pseudopotentials/about/">http://www.quantum-espresso.org/pseudopotentials/about/</a> is currently broken (leads to a "phonebook" page, no pseudo details anywhere). Thank you again for the correct link to this page.<br></div><div><br></div><div><br></div><div>Thanks again,</div><div><br></div><div>Gabriel</div><div><pre style="color:rgb(0,0,0);word-wrap:break-word;white-space:pre-wrap"><font face="arial, helvetica, sans-serif">Research Associate,</font></pre><pre style="color:rgb(0,0,0);word-wrap:break-word;white-space:pre-wrap"><font face="arial, helvetica, sans-serif">Atomistic Simulation Centre,</font></pre><pre style="color:rgb(0,0,0);word-wrap:break-word;white-space:pre-wrap"><font face="arial, helvetica, sans-serif">School of Mathematics and Physics,</font></pre><pre style="color:rgb(0,0,0);word-wrap:break-word;white-space:pre-wrap"><font face="arial, helvetica, sans-serif">Queen's University Belfast</font></pre></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Oct 21, 2016 at 5:51 PM, Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Gabriel,<br>
<br>
You find many GTH/HTH-type pseudo potential via Matthias Karck's site:<br>
<br>
<a href="https://www.cp2k.org/static/potentials/" rel="noreferrer" target="_blank">https://www.cp2k.org/static/po<wbr>tentials/</a><br>
<br>
I could see pseudo potentials with LDA - in CPMD format, that you would then convert with the UPF tools of QE into the .UPF files - containing four or 14 valence electrons (the latter most likely being preferred). The parametrisation of the LDA is not Perdew-Zunger though, but probably the form with PADE interpolation is very close (experts please correct me).<br>
<br>
Greetings from Paris,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr>-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : <a href="tel:%2B33%20789%2037%2024%2025" value="+33789372425" target="_blank">+33 789 37 24 25</a> (CH) : <a href="tel:%2B41%2079%2071%2090%20935" value="+41797190935" target="_blank">+41 79 71 90 935</a><div class="HOEnZb"><div class="h5"><br>
<br>
<br>
On Fri, 21 Oct 2016, Gabriel Greene wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear QE community,<br>
I am wondering if it is possible to retrieve the pseudopotential generation information of the Ge pseudopotential Ge.pz-hgh.UPF which can be<br>
downloaded on the QE pseudopotential page?<br>
<br>
In the PP_INFO section, it states<br>
<br>
Generation configuration: not available.<br>
Converted from CPMD format using cpmd2upf v.5.0.1 - PG 10Jul201<br>
<br>
Which prompted me to check the CPMD website page<br>
<br>
<a href="http://cpmd.org/downloadable-files/no-authentication/pseudo-potentials/germanium" rel="noreferrer" target="_blank">http://cpmd.org/downloadable-f<wbr>iles/no-authentication/pseudo-<wbr>potentials/germanium</a><br>
<br>
but there I do not see a Ge Goedecker-Teter-Hutter PP generated with the PZ-LDA functional (the closest I can see is a GTH PP generated with the B<br>
LYP functional). <br>
Thanks very much,<br>
<br>
Gabriel Greene-Diniz<br>
<br>
Research Associate,<br>
<br>
Atomistic Simulation Centre,<br>
<br>
School of Mathematics and Physics,<br>
<br>
Queen's University Belfast<br>
<br>
<br>
</blockquote>
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