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 --------------------------------------------------------------------------------- ----- 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 ------------------------------------------------------------------------------ _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100807/192fd9ec/attachment.htm>