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 >> _______________________________________________ >> 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 > _______________________________________________ > 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110401/66a85f70/attachment.htm
