<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Stefano,<div><br></div><div>Sorry, I forgot to add it. My input is:</div><div><br></div><div>***************</div><div><div> &input</div><div> title='Cr',</div><div> zed=24.,</div><div> rel=2,</div><div> config='[Ar] 3d5.0 4s1.0 4p0',</div><div> dft='PBE',</div><div> iswitch=3</div><div> /</div><div> &inputp</div><div> lloc=0,</div><div> pseudotype=3,</div><div> file_pseudopw='Cr.UPF',</div><div> nlcc=.false.,</div><div> author='FNOG',</div><div> /</div><div>10</div><div>3P 2 1 2.00 0.00 1.60 2.40 0.5</div><div>3P 2 1 4.00 0.00 1.60 2.40 1.5</div><div>4S 2 0 1.00 0.00 1.60 2.40 0.5</div><div>4P 3 1 0.00 0.00 1.60 2.40 0.5</div><div>4P 3 1 0.00 0.00 1.60 2.40 1.5</div><div>3D 3 2 3.00 0.00 1.60 2.40 1.5</div><div>3D 3 2 0.00 -0.20 1.60 2.40 1.5</div><div>3D 3 2 2.00 0.00 1.60 2.40 2.5</div><div>3D 3 2 0.00 -0.20 1.60 2.40 2.5</div><div>3S 1 0 2.00 0.00 1.60 2.40 0.5</div></div><div>**************************</div><div><br></div><div>Thanks,</div><div><br></div><div>Fernando</div><div><br><div><div>On May 22, 2008, at 12:22, Stefano de Gironcoli wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Fernando Nogueira wrote:<br><blockquote type="cite">Dear pwscf users,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I have been trying to generate a relativistic ultrasoft potential for <br></blockquote><blockquote type="cite">Cr that includes semi-core electrons. So far I had no sucess: I keep <br></blockquote><blockquote type="cite">getting the same error message about a discrepancy in the number of <br></blockquote><blockquote type="cite">pseudo and all-electron electrons. Am I doing something wrong? Is this <br></blockquote><blockquote type="cite">combination available through the atomic code?<br></blockquote>without seeing your input is quite difficult to have any ideas about <br>your problem...<br>stefano<br><br><blockquote type="cite">Thanks!<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Fernando<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Fernando Nogueira<br></blockquote><blockquote type="cite">Centre for Computational Physics and<br></blockquote><blockquote type="cite">Physics Department<br></blockquote><blockquote type="cite">University of Coimbra<br></blockquote><blockquote type="cite">Rua Larga<br></blockquote><blockquote type="cite">3004-516 COIMBRA<br></blockquote><blockquote type="cite">PORTUGAL<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Phone: + 351 239410114<br></blockquote><blockquote type="cite">Fax: + 351 239829158<br></blockquote><blockquote type="cite">email: fnog@teor.fis.uc.pt <<a href="mailto:fnog@teor.fis.uc.pt">mailto:fnog@teor.fis.uc.pt</a>><br></blockquote><blockquote type="cite">URL: http://nautilus.fis.uc.pt/~fnog/ <<a href="http://nautilus.fis.uc.pt/%7Efnog/">http://nautilus.fis.uc.pt/%7Efnog/</a>><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">------------------------------------------------------------------------<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite">Pw_forum mailing list<br></blockquote><blockquote type="cite"><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></blockquote><blockquote type="cite"><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote><blockquote type="cite"><br></blockquote><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><br></blockquote></div><br><div> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>Fernando Nogueira</div><div>Centre for Computational Physics and</div><div>Physics Department</div><div>University of Coimbra</div><div>Rua Larga</div><div>3004-516 COIMBRA</div><div>PORTUGAL<br><br></div><div>Phone: + 351 239410114</div><div>Fax: + 351 239829158</div><div>email: <a href="mailto:fnog@teor.fis.uc.pt">fnog@teor.fis.uc.pt</a><br>URL: <a href="http://nautilus.fis.uc.pt/~fnog/">http://nautilus.fis.uc.pt/~fnog/</a></div></div></div></div></div></span> </div><br></div></body></html>