Hi Daniel,<br><br>Take a look at <a href="http://www.quantum-espresso.org/input-syntax/INPUT_LD1.html" target="_blank">http://www.quantum-espresso.org/input-syntax/INPUT_LD1.html</a> and also check a very recent post (<span>[Pw_forum] about PWscf PP generation</span>) answered by Emine Kucukbenli in this forum.<br>
<br>Best,<br><br>--<br>Ary Rodrigues Ferreira Junior<br>Universidade Federal de Juiz de Fora<br>Departamento de Química<br><br><div class="gmail_quote">
On Wed, Sep 21, 2011 at 7:23 PM, Daniel Lima <span dir="ltr"><<a href="mailto:aguiardlm@iq.ufrj.br" target="_blank">aguiardlm@iq.ufrj.br</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div style="font-family:Times New Roman;font-size:12pt;color:#000000"><div style="font-family:Times New Roman;color:#000000;font-size:12pt">
<p><span>Dear All, </span></p>
<p><span></span> </p>
<p><span>My name is Daniel Aguiar and I´m a begginer in "pseudopotential generation art".</span></p>
<p><span>My PhD thesis is about organic molecules solid state NMR GIPAW calculations and in QE website gipaw pseudopotentials are limited. So, I´m trying build my own pseudopotentials.</span></p>
<p><span>I´m following the classical Silicon example ( <a href="http://www.fisica.uniud.it/%7Egiannozz/Corsi/MetNum/LectureNotes/metnum-ex2.pdf" target="_blank">http://www.fisica.uniud.it/~giannozz/Corsi/MetNum/LectureNotes/metnum-ex2.pdf</a> and <a href="http://www.fisica.uniud.it/%7Egiannozz/Atom/doc.pdf" target="_blank">http://www.fisica.uniud.it/~giannozz/Atom/doc.pdf</a>) and some aspects of the tutorials<span>/</span><span lang="en"><span>exercises are not clear for me.</span></span></span></p>
<p><span><span lang="en"><span></span></span></span> </p>
<p><span><span lang="en"><span>1) A typical value to logarithmic derivative is the midpoint of a typical bonding, or the ionic<span>/covalent radii. The chemical bonding is variable to organic molecules, so my choice is the ionic radius of Silicon. However the example value to rlderiv is 2.1, but the silicon is 1.11 Å. How it works<span>?</span></span></span></span></span></p>
<p><span> </span></p>
<p>2) How can I get a razoable value to logarithimic derivative energy parameters ( eminld, emaxld and deld)<span>?</span>. In example the values are eminld=-11.0, emaxld=2.0 and deld=0.01d0, but I think that for other atoms these values can change for a good pseudopotential generation.</p>
<p> </p>
<p>3) In last lines, there is a list of informations about the pseudization. In this input section, I can´t understand the <span lang="en"><span>third column significance. What this numbers means<span>?</span></span></span></p>
<span lang="en"><span><span></span></span></span></div>
<p><span><span lang="en"><span><span></span></span></span></span> </p>
<p><span><span lang="en"><span><span>4) The matching radii for s, p and d silicon orbitals is 2.4. How can I calculate the matching radii for other atoms<span><span lang="en"><span><span><span>? Anyone have some reference to do this<span><span lang="en"><span><span><span>?</span></span></span></span></span></span></span></span></span></span></span></span></span></span></p>
<p><span><span lang="en"><span><span><span><span lang="en"><span><span><span></span></span></span></span></span></span></span></span></span> </p>
<p><span><span lang="en"><span><span><span><span lang="en"><span><span><span>Sorry if my question sounds stupid, </span></span></span></span></span></span></span></span></span></p>
<p><span><span lang="en"><span><span><span><span lang="en"><span><span><span></span></span></span></span></span></span></span></span></span> </p>
<p><span><span lang="en"><span><span><span><span lang="en"><span><span><span>Thanks in advance,</span></span></span></span></span></span></span></span></span></p>
<p style="font-family:Times New Roman;color:#000000;font-size:12pt"><br><font color="#888888"><br>-- <br>Daniel Lima Marques de Aguiar<br>Universidade Federal do Rio de Janeiro / Centro de Tecnologia<br>Instituto de Química<br>
Programa de Pós Graduação em Química<br>Laboratório de Ressonância Magnética Nuclear - Salas 605/608/614<br></font></p></div></div><br>_______________________________________________<br>
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