<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">I have an even simpler question: what do you mean by "relaxing an atom"<br><div><div>Stefano</div><div>oh, yes: please let us know your current affiliation ...</div><div><br></div><div>On Feb 8, 2009, at 4:20 PM, Eyvaz Isaev wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Dear Meghdad,<br><br>I have a very simple question: are you sure these pseudopotentials taken from CASINO library are suitable for QE? <br><br>Bests,<br>Eyvaz.<br><br>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Condensed Matter Theory Group, Uppsala University, Sweden <br><a href="mailto:Eyvaz.Isaev@fysik.uu.se">Eyvaz.Isaev@fysik.uu.se</a>, <a href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a>, <a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a><br><br><br>--- On Sun, 2/8/09, meghdad saeedian <<a href="mailto:meghdad_saeedian@yahoo.com">meghdad_saeedian@yahoo.com</a>> wrote:<br><br><blockquote type="cite">From: meghdad saeedian <<a href="mailto:meghdad_saeedian@yahoo.com">meghdad_saeedian@yahoo.com</a>><br></blockquote><blockquote type="cite">Subject: [Pw_forum] relaxation<br></blockquote><blockquote type="cite">To: "PWscf" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br></blockquote><blockquote type="cite">Date: Sunday, February 8, 2009, 5:46 PM<br></blockquote><blockquote type="cite">Dear all, <br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I am trying to relax Ni atom by using the converted<br></blockquote><blockquote type="cite">pseudopotential of CASINO format<br></blockquote><blockquote type="cite">(<a href="http://www.tcm.phy.cam.ac.uk/~mdt26/casino2_pseudopotentials.html">http://www.tcm.phy.cam.ac.uk/~mdt26/casino2_pseudopotentials.html</a>).<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">But the pressure obtained from it is<br></blockquote><blockquote type="cite">too far of the desired value. That's according to it:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> total stress <br></blockquote><blockquote type="cite">(Ry/bohr**3) <br></blockquote><blockquote type="cite">(kbar) P=********<br></blockquote><blockquote type="cite"> -0.59082488 0.00000000 0.00000000 <br></blockquote><blockquote type="cite">-86913.33 0.00 0.00<br></blockquote><blockquote type="cite"> 0.00000000 -0.59082488 <br></blockquote><blockquote type="cite">0.00000000 0.00 -86913.33 0.00<br></blockquote><blockquote type="cite"> 0.00000000 <br></blockquote><blockquote type="cite"> 0.00000000 -0.59082488 0.00 0.00<br></blockquote><blockquote type="cite">-86913.33<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Would you please help me and tell me where the problem is?<br></blockquote><blockquote type="cite">I have also attached the converted pseudopotential file as<br></blockquote><blockquote type="cite">well as the input and output files. <br></blockquote><blockquote type="cite">Thanks in advance.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Yours,<br></blockquote><blockquote type="cite">Saeedian<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"><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><br><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; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; 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; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; 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: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; 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: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; 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: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><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://www.sissa.it/~baroni">http://www.sissa.it/~baroni</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><br></body></html>