Dear Professor Gabriele Sclauzero: Thank you for your prompt help. I read your thesis and benefit a lot from it:) 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > * PH H2 462, Station 3, CH-1015 Lausanne* > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ____________________________________ Hui Wang School of physics, Fudan University, Shanghai, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110401/eb55a317/attachment-0001.htm
