<html><div style='background-color:'><DIV>
<P><BR>And get the *.qtl file.<BR><BR>------------------------------------------------------------------- </P></DIV>
<DIV></DIV>Address: National Synchrotron Radiation Laboratory,
<DIV></DIV>HeFei, AnHui,China
<DIV></DIV>PHone: 086-0551-3602087
<DIV></DIV>------------------------------------------------------------------
<DIV></DIV>
<DIV></DIV>
<DIV></DIV>
<DIV></DIV>>From: Lukasz Plucinski <PLUTO@BUPHY.BU.EDU>
<DIV></DIV>>Reply-To: wien@zeus.theochem.tuwien.ac.at
<DIV></DIV>>To: <WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT>
<DIV></DIV>>Subject: Re: [Wien] Bandstructure with band character plotting?
<DIV></DIV>>Date: Wed, 12 Nov 2003 22:40:20 -0500
<DIV></DIV>>
<DIV></DIV>> > I am caculating the surface of GaN (1010) surface using a slab
<DIV></DIV>> > model. When I get a bandstructure of this surface, I want to select the
<DIV></DIV>> > surface sates bands, so I use the bandstructure with band character
<DIV></DIV>> > plotting. I have set the jatom and jtype in the *.insp file,
<DIV></DIV>> > but I got a bandstructure without character plotting. I cant understand
<DIV></DIV>> > it. I using the WIEN2K02. Would you please to help me resolve this
<DIV></DIV>> > problem?
<DIV></DIV>>
<DIV></DIV>>Hello,
<DIV></DIV>>
<DIV></DIV>>Probably I can't help much, just 2 notes:
<DIV></DIV>>
<DIV></DIV>>1. Simplest stupid guess: did you calculate
<DIV></DIV>>
<DIV></DIV>>x lapw2 -band -qtl -c (Calculate partial charges ("qtl"-file))
<DIV></DIV>>
<DIV></DIV>>before editing *.insp file and running spaghetti?
<DIV></DIV>>
<DIV></DIV>>2. I know one paper somehow related to your subject: Wichert et al. Phys.
<DIV></DIV>>Stat. Sol. 215, 751 (1999).
<DIV></DIV>>
<DIV></DIV>>Regards,
<DIV></DIV>>
<DIV></DIV>>Lukasz
<DIV></DIV>>
<DIV></DIV>>_______________________________________________
<DIV></DIV>>Wien mailing list
<DIV></DIV>>Wien@zeus.theochem.tuwien.ac.at
<DIV></DIV>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
<DIV></DIV></div><br clear=all><hr>MSN 8 helps <a href="http://g.msn.com/8HMBEN/2743??PS=">ELIMINATE E-MAIL VIRUSES. </a> Get 2 months FREE*.</html>