Hi Marcos
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.
The other way is to use QTL.
Best regards and nice to see you in one more mailing-list
Ricardo
-------------------------------------------------------------------------
Dr. Ricardo Faccio
Prof. Adjunto de F?sica
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq.edu.uy
Phone: 598 2 924 98 59
598 2 929 06 48
Fax: 598 2 9241906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
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----- Original Message -----
From: Marcos Ver?ssimo Alves
To: A Mailing list for WIEN2k users
Sent: Saturday, August 07, 2010 9:48 AM
Subject: [Wien] m-decomposed PDOS
Hi all,
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:
tot, s,p,PZ,PX+PY,d,DZ2,DXY,DX2Y2,DXZ+DYZ,f
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?
Thanks,
Marcos
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