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<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Dear Wien users,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Firstly, thank you Stefaan for your advice
on how to fix segmentation faults. My WIEN2k_05 is now working smoothly.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>I am attempting to simulate Cu L-edge absorption
spectra of Cu2S. All was going well with the initialize calculation and SCF until
the XSPEC section.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Following the advise in the manual, I increased
EMAX in <i><span style='font-style:italic'>case.in1</span></i> up to 4.0 Ry and
rerun <i><span style='font-style:italic'>x lapw1</span></i>. Then I edited <i><span
style='font-style:italic'>case.inxs</span></i> to calculate <i><span
style='font-style:italic'>L<sub>III</sub>-</span></i>spectrum in the energy
range between -2 and 15 eV. However, when I plotted the spectrum, the energy is
only between -2 to ~ 2.5 eV! I do not understand why this is so when it had plotted
an energy range between -2 to 15 eV when I attempted TiC as an example.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>It looked like somehow the energy range
created by <i><span style='font-style:italic'>lapw2</span></i> calculation is
limited to just ~2.5 eV! Where do I go wrong? How do I go about increasing the energy
range to higher energies?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>On another attempt, I tried to change the emin/emax
windows in <i><span style='font-style:italic'>case.</span></i>in1 (K-VECTORS
FROM UNIT) from “4 -7.0 4.0” to “4
-2.0 4.0”. This inadvertently decreases the max energy from ~2.5 to
1.0 eV.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Can anybody help shed a light on this
problem and advice me on what to do? Thank you in advance…<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><i><font size=2 color=navy face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:navy;font-style:italic'><o:p> </o:p></span></font></i></p>
<p class=MsoNormal><font size=2 color=navy face=Tahoma><span style='font-size:
10.0pt;font-family:Tahoma;color:navy'>Regards,</span></font><font color=navy><span
style='color:navy'><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 color=navy face="Times New Roman"><span
style='font-size:12.0pt;color:navy'> <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Tahoma><span style='font-size:
10.0pt;font-family:Tahoma;color:navy'>Siew Wei GOH</span></font><font
color=navy><span style='color:navy'><o:p></o:p></span></font></p>
<p class=MsoNormal><st1:place w:st="on"><st1:PlaceType w:st="on"><font size=2
color=navy face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma;
color:navy'>School</span></font></st1:PlaceType><font size=2 color=navy
face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma;color:navy'> of <st1:PlaceName
w:st="on">Chemistry</st1:PlaceName></span></font></st1:place><font color=navy><span
style='color:navy'><o:p></o:p></span></font></p>
<p class=MsoNormal><st1:place w:st="on"><st1:PlaceType w:st="on"><font size=2
color=navy face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma;
color:navy'>University</span></font></st1:PlaceType><font size=2 color=navy
face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma;color:navy'> of <st1:PlaceName
w:st="on">New South Wales</st1:PlaceName></span></font></st1:place><font
color=navy><span style='color:navy'><o:p></o:p></span></font></p>
<p class=MsoNormal><st1:City w:st="on"><font size=2 color=navy face=Tahoma><span
style='font-size:10.0pt;font-family:Tahoma;color:navy'>Sydney</span></font></st1:City><font
size=2 color=navy face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma;
color:navy'> NSW 2052, <st1:country-region w:st="on"><st1:place w:st="on">Australia</st1:place></st1:country-region></span></font><font
color=navy><span style='color:navy'><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Tahoma><span style='font-size:
10.0pt;font-family:Tahoma;color:navy'>Tel: +61 (2) 9385 5519</span></font><o:p></o:p></p>
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12.0pt'><o:p> </o:p></span></font></p>
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