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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">Hi
Marcos</SPAN><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><?xml:namespace
prefix = o ns = "urn:schemas-microsoft-com:office:office"
/><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">The m
decomposition depends on the symmetry of your system. Take a look at the
"isplit" parameter in the struct file which instructs the decomposition of the
charge density during the SCF, according to your comments isplit=5 (in the
struct file) should be fine.</SPAN><SPAN lang=EN-GB
style="mso-ansi-language: EN-GB"><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">The other
way is to use QTL.</SPAN><SPAN lang=EN-GB
style="mso-ansi-language: EN-GB"><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">Best
regards and nice to see you in one more mailing-list<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">Ricardo</SPAN><o:p></o:p></P></FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV>-------------------------------------------------------------------------<BR>
Dr. Ricardo Faccio<BR> Prof. Adjunto de Física <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 2 924
98
59<BR>
598 2 929 06 48<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><BR>---------------------------------------------------------------------------------</DIV>
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<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=marcos.verissimo.alves@gmail.com
href="mailto:marcos.verissimo.alves@gmail.com">Marcos Veríssimo Alves</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">A Mailing list for WIEN2k
users</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Saturday, August 07, 2010 9:48
AM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] m-decomposed PDOS</DIV>
<DIV><BR></DIV>Hi all,
<DIV><BR></DIV>
<DIV>I have a system with Ru andf Ti atoms, for which I would like to plot an
m-decomposed PDOS. After the end of the spin-polarized calculation, when I
configure the input file for tetra, the web interface gives me the following
options for the Ru and Ti orbitals:</DIV>
<DIV><BR></DIV>
<DIV>tot, s,p,PZ,PX+PY,d,DZ2,DXY,DX2Y2,DXZ+DYZ,f</DIV>
<DIV><BR></DIV>
<DIV>Why doesn't it give me the option of getting separately DXZ and DYZ?
Would it be possible to get these PDOS separately in some way?</DIV>
<DIV><BR></DIV>
<DIV>Thanks,</DIV>
<DIV><BR></DIV>
<DIV>Marcos</DIV>
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