[Pw_forum] PDOS for P symmetry lacking in Ni

[Eduardo Ariel Menendez Proupin]

Hi,
I am doing a tutorial example of calculation of the projected DOS in Ni. It
produces the PDOS projected on S and D states, but not on P.
There are no bound P valence states in nickel. Is that the cause for not
having a P partial DOS?

States with P-symmetry component may be present in an empty band. Is there
an option to produce the P-PDOS?


Support information:
this is from the help file INPUT_PROJWFC.txt

      In the collinear case and the non-collinear, non spin-orbit case
      projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),
      where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
      (one file per atomic wavefunction found in the pseudopotential file)


this is the head of the pseudopotential
<PP_INFO>
Generated using Andrea Dal Corso code (rrkj3)

Author: Andrea Dal Corso   Generation date: unknown

Info:      Ni

    1        The Pseudo was generated with a Scalar-Relativistic Calculation
  1.70000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
4S  1  0  1.00      2.00000000000      2.50000000000      0.00000000000
4S  1  0  0.00      2.00000000000      2.50000000000      0.00000000000
4P  2  1  0.00      2.40000000000      2.60000000000      0.00000000000
4P  2  1  0.00      2.40000000000      2.60000000000      0.00000000000
3D  3  2  9.00      1.60000000000      2.50000000000      0.00000000000
3D  3  2  0.00      1.60000000000      2.50000000000      0.00000000000
</PP_INFO>


Thanks
-- 


Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez

They did it!
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