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<BR> Dear Paolo and <SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span>Stefano,</SPAN><BR>
<SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span></SPAN> <BR>
<SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span> That's very helpful Indeed, Thanks a lot!</SPAN><BR>
<SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span></SPAN> <BR>
<SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span>Regards</SPAN><BR>
Jianchun Wu<BR>
<BR>
PhD candidate <BR>
Department of Phyiscs, Soochow University, China<BR>
<BR>
<BR>
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From: baroni@sissa.it<BR>To: pw_forum@pwscf.org<BR>Date: Sun, 1 Nov 2009 11:56:41 +0100<BR>Subject: Re: [Pw_forum] which is the local potential<BR><BR>one further reason why the bare+Hartree potential should be used for estimating the value of the potential in the vacuum far from a surface (or from a molecule), even if the simple LDA is used, is that the exchange potential tends to zero as (\rho)^{1\over 3}, while the Hartree+bare potential tends to zero as \rho, hence faster.
<DIV>SB</DIV>
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<DIV>On Nov 1, 2009, at 9:11 AM, Paolo Giannozzi wrote:</DIV><BR class=ecxApple-interchange-newline>
<BLOCKQUOTE>
<DIV><BR>On Oct 31, 2009, at 10:23 , wujianchun wrote:<BR><BR>
<BLOCKQUOTE>The question is which one, 1 total potential V_bare+V_H+V_xc,<BR></BLOCKQUOTE>
<BLOCKQUOTE>11 the V_bare+V_H potential or 12 the electric field potential in<BR></BLOCKQUOTE>
<BLOCKQUOTE>plot_num, corresponds the above-mentioned "local potentials"?<BR></BLOCKQUOTE><BR>definitely not 12; the local potential is 1. The case "11" is useful<BR>to calculate the average potential far from a surface (e.g. for<BR>work function calculation) since the XC potential has often a<BR>nasty behavior when the charge density vanishes<BR><BR>
<BLOCKQUOTE>PS: which is the unit of the potentials in the outfiles, eV or Ry?<BR></BLOCKQUOTE><BR>Ry<BR><BR>P.<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><A>Pw_forum@pwscf.org</A><BR>http://www.democritos.it/mailman/listinfo/pw_forum<BR></DIV></BLOCKQUOTE></DIV><BR>
<DIV><SPAN style="TEXT-TRANSFORM: none; TEXT-INDENT: 0px; BORDER-COLLAPSE: separate; FONT: 14px Helvetica; WHITE-SPACE: normal; LETTER-SPACING: normal; COLOR: rgb(0,0,0); WORD-SPACING: 0px" class=ecxApple-style-span>
<DIV style="WORD-WRAP: break-word"><SPAN style="TEXT-TRANSFORM: none; TEXT-INDENT: 0px; BORDER-COLLAPSE: separate; FONT: 14px Helvetica; WHITE-SPACE: normal; LETTER-SPACING: normal; COLOR: rgb(0,0,0); WORD-SPACING: 0px" class=ecxApple-style-span>
<DIV style="WORD-WRAP: break-word"><SPAN style="TEXT-TRANSFORM: none; TEXT-INDENT: 0px; BORDER-COLLAPSE: separate; FONT: 14px Helvetica; WHITE-SPACE: normal; LETTER-SPACING: normal; COLOR: rgb(0,0,0); WORD-SPACING: 0px" class=ecxApple-style-span>
<DIV style="WORD-WRAP: break-word"><SPAN style="TEXT-TRANSFORM: none; TEXT-INDENT: 0px; BORDER-COLLAPSE: separate; FONT: 14px Helvetica; WHITE-SPACE: normal; LETTER-SPACING: normal; COLOR: rgb(0,0,0); WORD-SPACING: 0px" class=ecxApple-style-span>
<DIV style="WORD-WRAP: break-word"><SPAN style="TEXT-TRANSFORM: none; TEXT-INDENT: 0px; BORDER-COLLAPSE: separate; FONT: 14px Helvetica; WHITE-SPACE: normal; LETTER-SPACING: normal; COLOR: rgb(0,0,0); WORD-SPACING: 0px" class=ecxApple-style-span>
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<DIV style="MARGIN-BOTTOM: 0px; MARGIN-LEFT: 0px; MARGIN-RIGHT: 0px"><FONT class=ecxApple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span>---</SPAN></FONT></DIV>
<DIV style="MARGIN-BOTTOM: 0px; MARGIN-LEFT: 0px; MARGIN-RIGHT: 0px"><FONT class=ecxApple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span>Stefano Baroni - SISSA</SPAN></FONT><FONT class=ecxApple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span> </SPAN></FONT><FONT class=ecxApple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span>&</SPAN></FONT><FONT class=ecxApple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span> </SPAN></FONT><FONT class=ecxApple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span>DEMOCRITOS National Simulation Center - Trieste</SPAN></FONT></DIV>
<DIV style="MARGIN-BOTTOM: 0px; MARGIN-LEFT: 0px; MARGIN-RIGHT: 0px"><FONT class=ecxApple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span><A>http://stefano.baroni.me</A> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</SPAN></FONT></DIV>
<DIV style="MIN-HEIGHT: 14px; FONT: 12px Helvetica; MARGIN-BOTTOM: 0px; MARGIN-LEFT: 0px; MARGIN-RIGHT: 0px"><BR style="FONT-SIZE: 12px"></DIV>
<DIV style="MIN-HEIGHT: 14px; FONT: 12px Helvetica; MARGIN-BOTTOM: 0px; MARGIN-LEFT: 0px; MARGIN-RIGHT: 0px"><SPAN style="FONT-SIZE: 14px" class=ecxApple-style-span>
<DIV style="MARGIN-BOTTOM: 0px; MARGIN-LEFT: 0px; MARGIN-RIGHT: 0px"><FONT class=ecxApple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span>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-BOTTOM: 0px; MARGIN-LEFT: 0px; MARGIN-RIGHT: 0px"><FONT class=ecxApple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span><BR></SPAN></FONT></DIV></SPAN></DIV>
<DIV style="MARGIN-BOTTOM: 0px; MARGIN-LEFT: 0px; MARGIN-RIGHT: 0px"><FONT class=ecxApple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span>Please, if possible, don't</SPAN></FONT><FONT class=ecxApple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span> </SPAN></FONT><FONT class=ecxApple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span>send me MS Word or PowerPoint attachments</SPAN></FONT></DIV>
<DIV style="MARGIN-BOTTOM: 0px; MARGIN-LEFT: 0px; MARGIN-RIGHT: 0px"><FONT class=ecxApple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span>Why? See:</SPAN></FONT><FONT class=ecxApple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span> </SPAN></FONT><FONT class=ecxApple-style-span color=#0023e9 size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span><A>http://www.gnu.org/philosophy/no-word-attachments.html</A></SPAN></FONT></DIV>
<DIV><FONT class=ecxApple-style-span color=#0023e9 size=3><SPAN style="FONT-SIZE: 12px" class=ecxApple-style-span><BR class=ecxwebkit-block-placeholder></SPAN></FONT></DIV></DIV></DIV></SPAN><BR class=ecxApple-interchange-newline></DIV></SPAN><BR class=ecxApple-interchange-newline></DIV></SPAN><BR class=ecxApple-interchange-newline></DIV></SPAN><BR class=ecxApple-interchange-newline></DIV></SPAN><BR class=ecxApple-interchange-newline></DIV><BR></DIV> <br /><hr />Messenger保护盾2.0，更安全可靠的Messenger聊天！ <a href='http://im.live.cn/safe/' target='_new'>现在就下载！</a></body>
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