<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=iso-8859-1">
<META content="MSHTML 6.00.2900.2963" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<DIV><FONT face=Arial size=2>Hi Konstantin. <BR>The supercell
command only allows you to generate in a simple way de struct file. After this,
you need to initialize the calculation, as usual, and the run lapw until
convergence. After this process you will have all the necessary input files for
running all the routines you want. <BR>Regards</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>ricardo</FONT></DIV>
<DIV>-------------------------------------------------------------------------<BR>-----
Ing. Quím. Ricardo Faccio<BR> <BR> Mail: Cryssmat-Lab., Cátedra de
Física, DETEMA<BR> Facultad de Química, Universidad de la
República<BR> Av. Gral. Flores 2124, C.C.
1157<BR> C.P. 11800, Montevideo,
Uruguay.<BR> E-mail: <A
href="mailto:rfaccio@fq.edu.uy">rfaccio@fq.edu.uy</A><BR> Phone: 598 2
9241860 Int.
109<BR>
598 2 9290705<BR> Fax: 598 2 9241906<BR>
Web: <A
href="http://cryssmat.fq.edu.uy/ricardo/ricardo.htm">http://cryssmat.fq.edu.uy/ricardo/ricardo.htm</A></DIV>
<BLOCKQUOTE
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=nefedev@gate.sinica.edu.tw
href="mailto:nefedev@gate.sinica.edu.tw">Konstantin Nefedev</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, June 11, 2007 12:31
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] Calculation of Properties
in Complex Case</DIV>
<DIV><BR></DIV>
<DIV>Dear all,</DIV>
<DIV> </DIV>
<DIV>I am calculating the antiferromagnetic structure Pnma, after constructing
of the supercell struct file with P type of lattice. The
programme has defined that it is complex case. </DIV>
<DIV> </DIV>
<DIV>The simple copying of case.in2c to case.in2 allows to calculate
only electron density.</DIV>
<DIV> </DIV>
<DIV>How is it possible to calculate properties such as band structure, dos,
x-ray specter in complex case?</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Regarding, </DIV>
<DIV>Konstantin. </DIV>
<P>
<HR>
<P></P>_______________________________________________<BR>Wien mailing
list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE></BODY></HTML>