[Pw_forum] PDOS for P symmetry lacking in Ni

[Gabriele Sclauzero]

I forgot that a problem may arise if the wavefunctions are not bound: even it the 4p levels are not bound, the code can use them to generate the beta projector since it needs the wavefunctions only up to the core radius. If you want to make projections on it you'll need instead to integrate the wavefunction also beyond the core radius. If the wavefunction is not bound this integral will not make much sense. If this is the case, what you can do is to fix the 4p pseudization energy to a small negative value. This might however complicate or hinder the PP generation procedure...


GS


Il giorno 12/nov/2010, alle ore 09.41, Gabriele Sclauzero ha scritto:

> Dear Eduardo,
> 
>    I think that the PP you are using does not include the 4p wavefunctions
> <PP_HEADER>
>    0                   Version Number
>   Ni                   Element
>    US                  Ultrasoft pseudopotential
>     T                  Nonlinear Core Correction
>  SLA  PW   PBE  PBE    PBE  Exchange-Correlation functional
>    10.00000000000      Z valence
>   -72.87827664100      Total energy
>   0.0000000  0.0000000 Suggested cutoff for wfc and rho
>     2                  Max angular momentum component
>  1203                  Number of points in mesh
>     2    6             Number of Wavefunctions, Number of Projectors
>  Wavefunctions         nl  l   occ
>                        4S  0  1.00
>                        3D  2  9.00
> </PP_HEADER>
> 
> probably because the 4p states have 0 occupation and the ld1.x code stores in the PP file only atomic wavefunctions with occupation > 0. Hence the projections on the 4p atomic wavefunctions cannot be computed because they are not available to the code.
> However, I think that the 4p wavefunctions are still computed by ld1.x when generating the PP, since there are beta projectors on the l=1 channel (grep BETA inside the PP file). You could try to modify the default behavior of ld1.x so that it will include those wavefunctions in the PP. Then the projection code should detect them in the PP data and compute the additional projections.
> 
> 
> HTH
> 
> GS
> 
> Il giorno 11/nov/2010, alle ore 21.45, Eduardo Ariel Menendez Proupin ha scritto:
> 
>> 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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> 
> 
> § Gabriele Sclauzero, EPFL SB ITP CSEA
>    PH H2 462, Station 3, CH-1015 Lausanne
> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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