<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=gb2312">
<META content="MSHTML 6.00.2900.2963" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<DIV><FONT face=Arial size=2>Hi</FONT><FONT face=Arial
size=2> <BR> After plotting the spin-up and spin-dn density in
xcrysden I save the individual xsf files for each polarization. Then I copy the
dn block from the rho-dn.xsf file, into the rho-up.xsf one.
<BR> Finally you can open this "new"-xsf file, and you can go to the
"tools" -> "data grid" selecting multiplicity equals to "1" for each block.
This allows you to plot both blocks at once. <BR> Maybe this is an
inefficient way to do this, but it works for me! <BR>Regards
<BR>Ricardo</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2> </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=zhchwsd@163.com href="mailto:zhchwsd@163.com">zhchwsd@163.com</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> Thursday, October 25, 2007 2:21
AM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] spin charge density</DIV>
<DIV><BR></DIV>
<P>Dear,</P>
<P> I want to calculate the total charge density and spin
density using spin-polizaed method.After scf,the spin-up and spin-down charge
density are used with "x lapw5 up" and x lapw5 down". but how the total charge
density are calculated?</P>
<P> In order to calculate difference of spin up and spin down
spin density, I used the in5 file as follows: </P>
<P> 15000000
15000000 5000000
10000000<BR> 15000000
15000000 15000000
10000000<BR> 5000000
5000000 5000000
10000000<BR>3 2 3<BR>114 81<BR>DIFF SUB <BR>ATU VAL NODEBUG<BR>NONORTHO</P>
<P> However, I don't hnow which program , i.e., "x lapw5 up" or "x
lapw5 down" should be used. </P>
<P> Another problem:</P>
<P> when the data rho file is imported into orgin, how the row
of the data is changed into matrix. i.e., in rho file, the matrx
is 5X20000 changed to 100X100 matrix.</P>
<P> Thinks you very much.</P>
<P> </P>
<P> </P>
<P> </P><BR><!-- footer --><BR>
<HR>
<TABLE cellSpacing=0 cellPadding=0 width="100%" border=0>
<TBODY>
<TR>
<TD width=50 height=50><IMG height=50 alt=LOGO
src="http://mimg.163.com/hd/163/163footer/163footer_50.jpg" width=50></TD>
<TD
style="PADDING-RIGHT: 5px; PADDING-LEFT: 5px; PADDING-BOTTOM: 5px; PADDING-TOP: 5px"><A
style="FONT-SIZE: 12px; COLOR: black; LINE-HEIGHT: 20px; TEXT-DECORATION: none"
href="http://popme.163.com/link/003515_0929_938.html">把爱心注入牛奶，共同凝聚这份力量</A><BR><A
style="FONT-SIZE: 12px; COLOR: black; LINE-HEIGHT: 20px; TEXT-DECORATION: none"
href="http://popme.163.com/link/003515_0929_938.html">快来参加蒙牛免费赠奶爱心行动
</A></TD></TR></TBODY></TABLE>
<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>