<div>Thanks to all of you for the helpful suggestions. I will test the feasibility of the Cs pp and report the results.</div> <div> </div> <div>Yours sincerely,</div> <div> </div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="FONT-SIZE: 12pt"><FONT face="Times New Roman">Yan Li PhD<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="FONT-SIZE: 12pt"><FONT face="Times New Roman">National Lab of Superhard Materials, <o:p></o:p></FONT></SPAN></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman"><?xml:namespace prefix = st1 ns = "urn:schemas-microsoft-com:office:smarttags" /><st1:PlaceName w:st="on"><SPAN lang=EN-US style="FONT-SIZE: 12pt">Jilin</SPAN></st1:PlaceName><SPAN lang=EN-US style="FONT-SIZE: 12pt"> <st1:PlaceType w:st="on">University</st1:PlaceType>,
<st1:place w:st="on"><st1:City w:st="on">Changchun</st1:City></st1:place> 130012, P. R. China.<o:p></o:p></SPAN></FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="FONT-SIZE: 12pt"><FONT face="Times New Roman">Email: </FONT><A href="mailto:liyanpcl@yahoo.com.cn"><FONT face="Times New Roman">liyanpcl@yahoo.com.cn</FONT></A><o:p></o:p></SPAN></div> <div><BR><BR><B><I>pw_forum-request@pwscf.org</I></B> дµÀ£º</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Send Pw_forum mailing list submissions to<BR>pw_forum@pwscf.org<BR><BR>To subscribe or unsubscribe via the World Wide Web, visit<BR>http://www.democritos.it/mailman/listinfo/pw_forum<BR>or, via email, send a message with subject or body 'help' to<BR>pw_forum-request@pwscf.org<BR><BR>You can reach the person managing the list at<BR>pw_forum-owner@pwscf.org<BR><BR>When replying, please edit your Subject line so it is more
specific<BR>than "Re: Contents of Pw_forum digest..."<BR><BR><BR>Today's Topics:<BR><BR>1. Re: Why the calculated equilibrium lattice parameters<BR>(Stefano Baroni)<BR><BR><BR>----------------------------------------------------------------------<BR><BR>Message: 1<BR>Date: Sat, 17 Nov 2007 09:28:42 +0100<BR>From: Stefano Baroni <BARONI@SISSA.IT><BR>Subject: Re: [Pw_forum] Why the calculated equilibrium lattice<BR>parameters<BR>To: PWSCF Forum <PW_FORUM@PWSCF.ORG><BR>Message-ID: <07EFCE39-BC6A-4A01-868E-0AC17CDD8A80@sissa.it><BR>Content-Type: text/plain; charset="utf-8"<BR><BR>Hi! I understand from Paolo that the PP that he refers to is not the <BR>one originally used in our paper. It may be boring to copy by hands, <BR>but the form of the PP used therein is reported in the text of the <BR>paper. Cheers - Stefano Baroni<BR><BR>On Nov 15, 2007, at 11:46 AM, Paolo Giannozzi wrote:<BR><BR>><BR>> On Nov 15, 2007, at 3:26 , ? ? wrote:<BR>><BR>>> The Cs
pseudopotential on pwscf.org considers only one electron.<BR>>> But more electrons should be considered as valence electrons if<BR>>> I want study the characters of Cs under very high pressure.<BR>>> Therefore, I considered the configurations 5s2 5p6 6s1 for Cs.<BR>><BR>> my first first-principle calculation was about phase transitions in<BR>> CsI under pressure (PRB 35, 765 (1987)) : see the "Notes on<BR>> Pseudopotential Generation" in atomic_doc/pseudo-gen.pdf .<BR>> We used a 9-electron PP (in semilocal form, so unsuitable<BR>> for today's usage). Most likely, if you get bad results, your<BR>> pseudopotential has a ghost, as explained in the above<BR>> mentioned "Notes", or you haven't followed the correct<BR>> procedure in generating it.<BR>><BR>> I have four 9-e PP's on my disk, generated in 2005.<BR>> They are PBE and PZ (Perdew-Zunger LDA), 5s2 5p6 6s0<BR>> and 5s2 5p6 6s1, L=0 is the local part for all of
them.<BR>> I don't remember why they are there and whether they<BR>> work or not. They come with some atomic tests, plus<BR>> tests for metallic Cs that somebody did somewhere,<BR>> whose results I ignore. Here they are:<BR>> http://www.fisica.uniud.it/~giannozz/public/Cs.tar.gz<BR>> No warranty. If some of them seem to work, please<BR>> report (nobody does it, but I keep asking)<BR>><BR>> Paolo<BR>> ---<BR>> Paolo Giannozzi, Dept of Physics, University of Udine<BR>> via delle Scienze 208, 33100 Udine, Italy<BR>> Phone +39-0432-558216, fax +39-0432-558222<BR>><BR>><BR>><BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR><BR>---<BR>Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - <BR>Trieste<BR>[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)<BR><BR>Please, if possible,
don't send me MS Word or PowerPoint attachments<BR>Why? See: http://www.gnu.org/philosophy/no-word-attachments.html<BR><BR><BR><BR>-------------- next part --------------<BR>An HTML attachment was scrubbed...<BR>URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071117/f6c3013a/attachment.html <BR><BR>------------------------------<BR><BR>_______________________________________________<BR>Pw_forum mailing list<BR>Pw_forum@pwscf.org<BR>http://www.democritos.it/mailman/listinfo/pw_forum<BR><BR><BR>End of Pw_forum Digest, Vol 5, Issue 28<BR>***************************************<BR></BLOCKQUOTE><BR><p> 
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