[Pw_forum] Calculational equation of PDOS

[xirainbow]

Dear Professor Gabriele Sclauzero:
After reading your thesis, I examine the Si.pbe-rrkj.UPF and find that there
is not d orbital for Si.

This the date in Si.pbe-rrkj.UPF:
______________________________________________________
    2    3             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       3S  0  2.00
                       3P  1  2.00
<PP_BETA>
    1    0             Beta    L
    2    0             Beta    L
    3    1             Beta    L
—————————————————————————————

However, in the table II of Phys. Rev. B 26, 4199 (1982,Pseudopotentials
that work From H to Pu), the configurations used to derive pseudopotential
always have d orbital for all kinds of atoms, including H.

Does this sugguest that there is no pseudopotential for d orbital in
Si.pbe-rrkj.UPF?
Does this sugguest that the pdos of d orbital is always zero based on
Si.pbe-rrkj.UPF?
I am a little confused:(

On Fri, Apr 1, 2011 at 4:04 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:

>
> Il giorno 01/apr/2011, alle ore 07.09, xirainbow ha scritto:
>
> Dear Professor
>
>
> Thanks for upgrading my position :D
>
> Gabriele Sclauzero:
> Thank you for your prompt help.
> I read your thesis and benefit a lot from it:)
>
>
> I'm glad of that, at least all the efforts I put in writing it could be
> useful to someone (thanks also to those who corrected the manuscript...)
>
>
> Cheers,
>
>
> GS
>
> Thanks again:P
>
>
> On Thu, Mar 31, 2011 at 7:58 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:
>
>> Dear Wang,
>>
>>     I remember that I put down a formula for that in my PhD thesis (
>> http://www.sissa.it/cm/thesis/2010/SclauzeroG_PhDthesis.pdf), if this may
>> help you (see eq. 2.74 at page 58). I'm sure you could find it in many other
>> places, though.
>>
>>    I believe there's no such thing as the Rcut you write in your formula
>> below. As you say, the atomic wavefunctions are built from the radial part
>> R_nl(r), which is taken from the pseudopotential file, and the spherical
>> harmonics. However you should not forget that there is also structure factor
>> which comes from the translation of the nucleus from the origin.
>> The integral is done in reciprocal space for each k-point, hence a
>> k-dependence is added to the atomic wavefunction when transforming it to the
>> G-basis (have a look in PW/atomic_wfc.f90).
>>
>> The following paper might also be useful to you:
>>
>> Solid State Communications, Vol. 95, No. 10, pp. 685-690, 1995
>>
>>
>>
>>
>> HTH
>>
>> GS
>>
>> Il giorno 31/mar/2011, alle ore 12.27, xirainbow ha scritto:
>>
>> Dear all:
>>           I want to know the calculational equation of partial density of
>> state(PDOS) in QE.
>>           I could not find the equation on any paper. I think it may be:
>> \int_0^{Rcut}  \Psi(\vec r)*R_n(r)*Y_{lm}(\theta,\phi)*r^2 dr d\theta
>> d\phi.
>> where the Psi(\vec r) is the KS wave function of solid.
>> Y_{lm}(\theta,\phi) is the spherical harmonics. R_n(r) is the the radial
>> wave function of a isolated atom.
>>     If I was right, what is the formation of R_n(r)?
>>
>> Thanks in advance:)
>>
>> --
>> ____________________________________
>> Hui Wang
>> School of physics, Fudan University, Shanghai, China
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>>
>>
>>
>> § Gabriele Sclauzero, EPFL SB ITP CSEA
>> *   PH H2 462, Station 3, CH-1015 Lausanne*
>>
>>
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>>
>
>
> --
> ____________________________________
> Hui Wang
> School of physics, Fudan University, Shanghai, China
>  _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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>
>
>
> § Gabriele Sclauzero, EPFL SB ITP CSEA
> *   PH H2 462, Station 3, CH-1015 Lausanne*
>
>
> _______________________________________________
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>


-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
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