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<DIV>The "36"th entry in your .qtl is the contribution from interstitial. </DIV>
<DIV>So all (total) contributions should sum up to unity. </DIV>
<DIV>(Just a recall : total DOS of each atom -column 0 - in includes the
atom multiplicity, but partial DOS for atomic orbitals do not include it)</DIV>
<DIV> </DIV>
<DIV>You are talking about layers, therefore you work on surfaces and may use
large unit cells. In this case (and in others) the contribution of each atom in
a band may be quite small due to normalization, so that setting to 0 all small
contributions may be misleading. Your script should be ran carefully, by testing
it with different thresholds for "small" contributions. </DIV>
<DIV>In any case I suggest you to start with a fat band representation, or
simply check partial DOS, to have a first idea of where the bands from the
bulk lie. </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Antoine Villesuzanne<BR>Department of Chemistry<BR>North Carolina State
University<BR>Raleigh, NC 27695-8204<BR>USA<BR>Tel (+1) 919-515-8919</DIV>
<BLOCKQUOTE dir=ltr
style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=michael.gurnett@kau.se href="mailto:michael.gurnett@kau.se">Michael
Gurnett</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> Friday, March 18, 2005 6:03
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] case.QTL</DIV>
<DIV><BR></DIV>
<DIV><FONT face=Arial size=2>I've been looking at the case.qtl file, and have
a couple of questions. Firstly, for a system of 35 atoms, why is there a 36
entry which only seems to hold a a value to reach up to unity. Is this all it
is meant to do. Also I've been looking in to the idea of creating a script
that will remove all bands in the band plots that don't have significant
contributions from a given list of atoms, so that for example only bands that
are due to the upper most surface layer are shown by plot band structure.
Would it be possible to do this by simply setting all atoms not of interest to
0 in QTL before running spaghetti. Would be nice to remove all bulk like
bands.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thank you</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Mick</FONT></DIV>
<DIV><FONT face=Arial
size=2>----------------------------------------------------------------<BR>Michael
Gurnett<BR>Dept. of Physics,<BR>Inst. of Engineering Sciences, Physics and
Mathematics,<BR>Karlstad University,<BR>S-651 88 Karlstad, SWEDEN<BR>Tel. +46
54 700 2175, Fax. +46 54 700 1829,<BR>Mobile phone +46 70 590 6495<BR>E-mail:
<A href="mailto:michael.gurnett@kau.se">michael.gurnett@kau.se</A>, WWW: <A
href="http://www.ingvet.kau.se/fys/">http://www.ingvet.kau.se/fys/</A><BR>-----------------------------------------------------------------<BR></FONT></DIV></BLOCKQUOTE></BODY></HTML>