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<DIV><FONT face=Arial size=2>I have done import of the bandstructure data
to Excel and Origin without any problem and had the same (at least I didn't
noticed any difference) picture like the one plotted by Wien2k.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>From which file have you imported
spaghetti data? The data you need are written in file case.spaghetti_ene.
There are 5 columns in this file with data for all bands, first 3 columns are k
vectors coordinates, 4th is the distance between k points (as far as I remember
it is taken as distance between following k point in cartesian coordinates
- the change in distance means changing direction in k-space starting from given
k-point - usually one of the special points and for this k vector in Wien2k
vertical line is plotted at bandstructure plot), and the last column give you
the values of respective energies. So basically you need only column 4 and 5 to
make bandstructure plot :). </FONT></DIV>
<DIV><FONT face=Arial size=2>If you need band character you can take data from
file case.qtl (after running lapw2 -qtl) or directly from files help.0XX -
but the data stored there demand some extra work (to collect partial charges
written separately for every band in every k-point with some weight), which is
done by lapw2 with qtl option.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Regards,</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>Andrzej Kolezynski</FONT></DIV>
<DIV><FONT face=Arial size=2>Faculty of Materials Science and
Ceramics</FONT></DIV>
<DIV>AGH University of Science and Technology</DIV>
<DIV>Cracow, POLAND</DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV>----- Original Message ----- </DIV>
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<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=zhylimin@tom.com href="mailto:zhylimin@tom.com">张振华</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A
title=wien@zeus.theochem.tuwien.ac.at
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</A>
</DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Monday, July 12, 2004 3:12 PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] bandstructure!</DIV>
<DIV><FONT face=Arial size=2></FONT><BR></DIV>Dear users: I want to plot the
bandstructure using origin . but when I export the andstructre data into and
plot with origin, the picture is not the same as that ploted by Wien2k
program.Have anyone ploted the bandstructure with origin? Could you likt to
help me!? yours icesword 7.12.2004<BR>
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