[Pw_forum] PDOS for P symmetry lacking in Ni

[Juan Manuel Lopez]

Hi Eduardo,

This is because pseudopotential(PP), in need to choose a PP that include
semicore states p in valance.  I think you can use
Ni.pbe-sp-mt_gipaw.UPF<http://www.pwscf.org/pseudo/1.3/UPF/Ni.pbe-sp-mt_gipaw.UPF>,
download this from the QE website.



On Thu, Nov 11, 2010 at 4:45 PM, Eduardo Ariel Menendez Proupin <
eariel99 at gmail.com> wrote:

> 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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>


-- 
Best regards,
--------------------------------------
Juan M. Lopez Encarnacion
Research associate, Institute of Physics, Universidad Autónoma de Santo
Domingo, Dominican Republic
Graduate Student Doctoral Program in Chemical Physics, University of Puerto
Rico, Rio Piedras Campus
P.O.Box 23343
San Juan, PR 00931-3343
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