Hi Stefano,<BR><BR>I want to plot the unoccupied state in an energy window, so it can be finite. Because i'm calculating the X-ray absorbtion<BR>spectra of SiO2. This is the reason i need the wannier function plotted in an energy window above the Fermi level.<BR><BR>Cheers,<BR><BR>Wu Min<BR>2010-11-25<BR><BR>>From: Stefano Baroni <baroni@sissa.it><BR>>Reply-To: <BR>>To: wumindt2 <wumindt2@zju.edu.cn>,PWSCF Forum <pw_forum@pwscf.org><BR>>Subject: Re: [Pw_forum] wannier function<BR>>Date: Fri, 26 Nov 2010 08:18:48 +0530<BR>><BR>Not sure i understand what you mean, but the "unoccupied charge density" (i.e. the sum of the squared moduli of the unoccupied orbitals is infinite, for whatever reason you may need it). Or you rather mean the squared modulus of a specific Wannier function obtained from specific energy bands above the Fermi energy? SB
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<DIV>On Nov 26, 2010, at 5:35 AM, wumindt2 wrote:</DIV><BR class=Apple-interchange-newline>
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<P>Dear All,<BR><BR>I have a problem using the wannier90.x.<BR>Does the wannier90.x can plot the wannier function above the fermi level, i.e. the unocuppied charge density?<BR><BR>Thanks!<BR><BR>Min Wu<BR>2010-11-25</P>_______________________________________________<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></BLOCKQUOTE></DIV><BR>
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<DIV style="MARGIN: 0px; FONT-SIZE: 14px"><FONT class=Apple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=Apple-style-span>Stefano Baroni - SISSA</SPAN></FONT><FONT class=Apple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=Apple-style-span> </SPAN></FONT><FONT class=Apple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=Apple-style-span>&</SPAN></FONT><FONT class=Apple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=Apple-style-span> </SPAN></FONT><FONT class=Apple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=Apple-style-span>DEMOCRITOS National Simulation Center - Trieste</SPAN></FONT></DIV>
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<DIV style="MARGIN: 0px"><FONT class=Apple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=Apple-style-span>La morale est une logique de l'action comme la logique est une morale de la pens¨Ĥe - Jean Piaget</SPAN></FONT></DIV>
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<DIV style="MARGIN: 0px; FONT-SIZE: 14px"><FONT class=Apple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=Apple-style-span>Please, if possible, don't</SPAN></FONT><FONT class=Apple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=Apple-style-span> </SPAN></FONT><FONT class=Apple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=Apple-style-span>send me MS Word or PowerPoint attachments</SPAN></FONT></DIV>
<DIV style="MARGIN: 0px; FONT-SIZE: 14px"><FONT class=Apple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=Apple-style-span>Why? See:</SPAN></FONT><FONT class=Apple-style-span size=3><SPAN style="FONT-SIZE: 12px" class=Apple-style-span> </SPAN></FONT><FONT class=Apple-style-span color=#0023e9 size=3><SPAN style="FONT-SIZE: 12px" class=Apple-style-span><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>
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