<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">just out of curiosity: have you tried to ask the authors to share *their* PP?<div>SB</div><div><br><div><div>On Nov 16, 2009, at 7:20 PM, Lorenzo Paulatto wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Replying to message "Re: [Pw_forum] Li pseudopotential" from Elena Redondo<br>(16/11/09):<br><blockquote type="cite">I think that it is because the 2s orbital has a node before rc=1.00.<br></blockquote><blockquote type="cite">But, Yao et al say they used a cutoff radii of 1.0 for the 2s orbital.<br></blockquote><br>Dear Elena,<br>you are using the Toullier-Martin recipe to pseudize the atomic<br>wavefunctions (tm=.true.). This method always generates node-less<br>wavefunctions hence it cannot be used to generate norm-conserving<br>pseudopotentials that include two orbitals with the same angular momentum<br>(1s and 2s, in your case). In theory it should be possible to generate<br>this kind of pseudo using some other pseudization scheme, but ld1 does not<br>do it, or at least it thinks it does not ;-).<br><br>An exception would be possible if rcut was "inside" the node of the 2s<br>wavefunction, but this is not your case, as the node is at ~0.84 bohr.<br>Indeed, if you put the rcut of 2s orbital to 0.80 you get a good (but very<br>hard) pseudopotential (you also have to remove of the tm=.true. switch,<br>otherwise it will have a ghost state).<br><br>Considering what Paolo Giannozzi said, I think you could try some other<br>pseudopotential generatio software (such as Opium) for this specific<br>purpose.<br><br>cheers<br><br>-- <br>Lorenzo Paulatto<br>SISSA & DEMOCRITOS (Trieste)<br>phone: +39 040 3787 511<br>skype: paulatz<br>www: <a href="http://people.sissa.it/~paulatto/">http://people.sissa.it/~paulatto/</a><br><br> *** save italian brains ***<br> <a href="http://saveitalianbrains.wordpress.com/">http://saveitalianbrains.wordpress.com/</a><br><br><br>----------------------------------------------------------------<br> SISSA Webmail <a href="https://webmail.sissa.it/">https://webmail.sissa.it/</a><br> Powered by SquirrelMail <a href="http://www.squirrelmail.org/">http://www.squirrelmail.org/</a><br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></div></blockquote></div><br><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; 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"><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"> </div><br></div></body></html>