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Hi! I understand from Paolo that the PP that he refers to is not the one originally used in our paper. It may be boring to copy by hands, but the form of the PP used therein is reported in the text of the paper. Cheers - Stefano Baroni<div><br><div><div>On Nov 15, 2007, at 11:46 AM, Paolo Giannozzi wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">On Nov 15, 2007, at 3:26 , 岩 李 wrote:</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> <blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">The<span class="Apple-converted-space"> </span>Cs pseudopotential on pwscf.org considers only one electron.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">But<span class="Apple-converted-space"> </span>more<span class="Apple-converted-space"> </span>electrons should be considered as valence electrons if</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">I want study the characters of Cs under very high pressure.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Therefore, I considered the configurations 5s2 5p6 6s1 for Cs.</div> </blockquote><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">my first first-principle calculation was about phase transitions in</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">CsI under pressure (PRB 35, 765 (1987)) : see the "Notes on</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Pseudopotential Generation" in atomic_doc/pseudo-gen.pdf .</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">We used a 9-electron PP (in semilocal form, so unsuitable</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">for today's usage). Most likely, if you get bad results, your</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">pseudopotential has a ghost, as explained in the above</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">mentioned "Notes", or you haven't followed the correct</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">procedure in generating it.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">I have four 9-e PP's on my disk, generated in 2005.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">They are PBE and PZ (Perdew-Zunger LDA), 5s2 5p6 6s0</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">and 5s2 5p6 6s1, L=0 is the local part for all of them.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">I don't remember why they are there and whether they</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">work or not. They come with some atomic tests, plus</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">tests for metallic Cs that somebody did somewhere,</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">whose results I ignore. Here they are:</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><a href="http://www.fisica.uniud.it/~giannozz/public/Cs.tar.gz">http://www.fisica.uniud.it/~giannozz/public/Cs.tar.gz</a></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">No warranty. If some of them seem to work, please</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">report (nobody does it, but I keep asking)</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Paolo</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">---</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Paolo Giannozzi, Dept of Physics, University of Udine</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">via delle Scienze 208, 33100 Udine, Italy</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Phone +39-0432-558216, fax +39-0432-558222</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">_______________________________________________</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Pw_forum mailing list</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a></div> </blockquote></div><br><div> <span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); 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margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">---</span></span></span></span></span></span></span></span></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;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "> </span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">&</span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; 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"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "> </span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; 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"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "> </span></span></span></span></span></span></span></span></span></font><a href="http://www.gnu.org/philosophy/no-word-attachments.html"><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px;; color: rgb(0, 35, 233); -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; ">http://www.gnu.org/philosophy/no-word-attachments.html</span></span></span></span></span></span></span></span></span></font></a></div><div><br class="khtml-block-placeholder"></div><br class="Apple-interchange-newline"></span></span></span></span></span></span></span></span></span> </div><br></div></body></html>