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<DIV>Dear Michael,</DIV>
<DIV> </DIV>
<DIV>By "Fat band representation" I mean using spaghetti with band-character
plotting. This is well documented in the "Spaghetti" part of the user's
guide.</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 6:58
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> Re: [Wien] case.QTL</DIV>
<DIV><BR></DIV>
<DIV><FONT face=Arial size=2>Thanks for the reply. Could you possibly explain
what you meant with "<FONT face="Times New Roman" size=3>fat band
representation</FONT>" and how I go about doing this.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thanks</FONT></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=ville@icmcb-bordeaux.cnrs.fr
href="mailto:ville@icmcb-bordeaux.cnrs.fr">Antoine Villesuzanne</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 6:37
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> Re: [Wien] case.QTL</DIV>
<DIV><BR></DIV>
<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></BLOCKQUOTE></BLOCKQUOTE></BODY></HTML>