[Wien] m-decomposed PDOS

[Ricardo Faccio]

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 Física 
  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
       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 Veríssimo 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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