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<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/~giannozz/Corsi/MetNum/LectureNotes/metnum-ex2.pdf">http://www.fisica.uniud.it/~giannozz/Corsi/MetNum/LectureNotes/metnum-ex2.pdf</A> and <A href="http://www.fisica.uniud.it/~giannozz/Atom/doc.pdf">http://www.fisica.uniud.it/~giannozz/Atom/doc.pdf</A>) and some aspects of the tutorials<SPAN id=8daba029-9cb5-46d1-a651-7c5dd2b04618>/</SPAN><SPAN id=result_box lang=en class=short_text closure_uid_s86tu5="96" td="null" c="4" a="undefined"><SPAN class=hps closure_uid_s86tu5="206">exercises are not clear for me.</SPAN></SPAN></SPAN></P>
<P><SPAN><SPAN lang=en class=short_text closure_uid_s86tu5="96" td="null" c="4" a="undefined"><SPAN class=hps closure_uid_s86tu5="206"></SPAN></SPAN></SPAN> </P>
<P><SPAN><SPAN lang=en class=short_text closure_uid_s86tu5="96" td="null" c="4" a="undefined"><SPAN class=hps closure_uid_s86tu5="206">1) A typical value to logarithmic derivative is the midpoint of a typical bonding, or the ionic<SPAN id=8daba029-9cb5-46d1-a651-7c5dd2b04618>/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 id=8daba029-9cb5-46d1-a651-7c5dd2b04618>?</SPAN></SPAN></SPAN></SPAN></SPAN></P>
<P><SPAN> </P>
<P>2) How can I get a razoable value to logarithimic derivative energy parameters ( eminld, emaxld and deld)<SPAN id=8daba029-9cb5-46d1-a651-7c5dd2b04618>?</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 id=result_box lang=en class=short_text td="null" c="4" a="undefined" closure_uid_o00xmk="104"><SPAN class=hps td="null" closure_uid_o00xmk="95">third column significance. What this numbers means<SPAN id=8daba029-9cb5-46d1-a651-7c5dd2b04618>?</SPAN></SPAN></SPAN></P><SPAN lang=en class=short_text td="null" c="4" a="undefined" closure_uid_o00xmk="104"><SPAN class=hps td="null" closure_uid_o00xmk="95"><SPAN></SPAN></SPAN></SPAN></SPAN></DIV>
<P><SPAN><SPAN lang=en class=short_text td="null" c="4" a="undefined" closure_uid_o00xmk="104"><SPAN class=hps td="null" closure_uid_o00xmk="95"><SPAN></SPAN></SPAN></SPAN></SPAN> </P>
<P><SPAN><SPAN lang=en class=short_text td="null" c="4" a="undefined" closure_uid_o00xmk="104"><SPAN class=hps td="null" closure_uid_o00xmk="95"><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 class=short_text td="null" c="4" a="undefined" closure_uid_o00xmk="104"><SPAN class=hps td="null" closure_uid_o00xmk="95"><SPAN><SPAN id=8daba029-9cb5-46d1-a651-7c5dd2b04618>? Anyone have some reference to do this<SPAN><SPAN lang=en class=short_text td="null" c="4" a="undefined" closure_uid_o00xmk="104"><SPAN class=hps td="null" closure_uid_o00xmk="95"><SPAN><SPAN id=8daba029-9cb5-46d1-a651-7c5dd2b04618>?</SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></P>
<P><SPAN><SPAN lang=en class=short_text td="null" c="4" a="undefined" closure_uid_o00xmk="104"><SPAN class=hps td="null" closure_uid_o00xmk="95"><SPAN><SPAN><SPAN lang=en class=short_text td="null" c="4" a="undefined" closure_uid_o00xmk="104"><SPAN class=hps td="null" closure_uid_o00xmk="95"><SPAN><SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN> </P>
<P><SPAN><SPAN lang=en class=short_text td="null" c="4" a="undefined" closure_uid_o00xmk="104"><SPAN class=hps td="null" closure_uid_o00xmk="95"><SPAN><SPAN><SPAN lang=en class=short_text td="null" c="4" a="undefined" closure_uid_o00xmk="104"><SPAN class=hps td="null" closure_uid_o00xmk="95"><SPAN><SPAN>Sorry if my question sounds stupid, </SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></P>
<P><SPAN><SPAN lang=en class=short_text td="null" c="4" a="undefined" closure_uid_o00xmk="104"><SPAN class=hps td="null" closure_uid_o00xmk="95"><SPAN><SPAN><SPAN lang=en class=short_text td="null" c="4" a="undefined" closure_uid_o00xmk="104"><SPAN class=hps td="null" closure_uid_o00xmk="95"><SPAN><SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN> </P>
<P><SPAN><SPAN lang=en class=short_text td="null" c="4" a="undefined" closure_uid_o00xmk="104"><SPAN class=hps td="null" closure_uid_o00xmk="95"><SPAN><SPAN><SPAN lang=en class=short_text td="null" c="4" a="undefined" closure_uid_o00xmk="104"><SPAN class=hps td="null" closure_uid_o00xmk="95"><SPAN><SPAN>Thanks in advance,</SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></P>
<P style="FONT-FAMILY: Times New Roman; COLOR: #000000; FONT-SIZE: 12pt"><BR><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></P></SPAN></div></body></html>