# [Pw_forum] Calculational equation of PDOS

xirainbow nkxirainbow at gmail.com
Fri Apr 1 07:09:33 CEST 2011

Dear Professor Gabriele Sclauzero:
Thank you for your prompt help.
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)?
>
>
> --
> ____________________________________
> 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
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