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Dear PWSCF users and developers,<BR>
<BR>
I am trying trying to find the band structure of bi layer graphene using pw package. Everything goes fine until i execute?<BR>
<BR>
/espresso-4.1.2/bin/bands.x<bigraphene.bands.in>bigraphene.bands.out then the output looks like:<BR>
<BR>
<BR>
<BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>Program POST-PROC v.4.1.2<SPAN style="mso-spacerun: yes"> </SPAN>starts ...<BR><SPAN style="mso-spacerun: yes"> </SPAN>Today is 25Mar2010 at 15:13:13 <BR><SPAN style="mso-spacerun: yes"> </SPAN>file C.pz-rrkjus.UPF: wavefunction(s)<SPAN style="mso-spacerun: yes"> </SPAN>2S renormalized<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN><STRONG>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.214E-04 0.000E+00</STRONG></FONT><BR></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">what does the negative rho means and why the up rho is not exactly zero? When the graph is plotted using plotband.x I get a fairly decent graph but at the left corner I get some vertical thick lines (appearing on the negative side whereas the graph looks ok). I need to know what is this rho related to and how to make it exactly zero. is it by choosing a convenient degauss value?</SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">Thanks</SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">Elie Moujaes</SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">University of Nottingham</SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">NG7 2RD</SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">Nottingham</P></SPAN> <br /><hr />We want to hear all your funny, exciting and crazy Hotmail stories. <a href='http://clk.atdmt.com/UKM/go/195013117/direct/01/' target='_new'>Tell us now</a></body>
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