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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Dear Wien Users,</FONT></P>
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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>I am having a bit of bother plotting the ELNES for HfN (Fm3m).<SPAN
style="mso-spacerun: yes"> </SPAN>I am using the most recent release of
Wien.<SPAN style="mso-spacerun: yes"> </SPAN>This calculation worked on a
previous version but now no longer works even though the parameters input into
the calculation are the same.<SPAN style="mso-spacerun: yes"> </SPAN>No
error files are generated for either the SCF or telnes2.<SPAN
style="mso-spacerun: yes"> </SPAN>The output spectrum is either a
horizontal flat line or a sharp peak with a full-width half-max of about 2eV at
the fermi energy, depending on the parameters in the .in1_st input file.<SPAN
style="mso-spacerun: yes"> </SPAN>A similar question has previously been
posted on the mailing list regarding flat elnes but there was no corresponding
reply.<SPAN style="mso-spacerun: yes"> </SPAN>Calculations have also been
carried out for TiN (same space group) and hafnia with no major problems.<SPAN
style="mso-spacerun: yes"> </SPAN>I would be grateful for any comments or
suggestions.</FONT></P>
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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Regards</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <o:p></o:p></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Catriona</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <o:p></o:p></FONT></FONT></P>
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face="Times New Roman"> <o:p></o:p></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Catriona McGilvery</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Department of Materials</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Imperial College London</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Prince Consort Road</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>London</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>SW7 2AZ</FONT></P></FONT></DIV></BODY></HTML>