Thank you nick, that saves me. On Mon, Mar 31, 2008 at 2:14 PM, Nicholas E. Singh-Miller <nedward at mit.edu> wrote:
> Hi Wei, > > from v_of_rho.f90 > ... > ! > ehart = ehart + ( rgtot_re**2 + rgtot_im**2 ) * fac > ! > aux1(1,ig) = rgtot_re * fac > aux1(2,ig) = rgtot_im * fac > ! > ... > > the potential in Fourier space is being stored in the array "aux1". > > "ehart" is the Hartree energy term that is later used in the > determination of "etot": > > etot = eband + ( etxc - etxcc ) + ewld + ehart + deband + demet > > hope that helps, > > Nick > > On Mon, 2008-03-31 at 13:57 -0400, willy kohn wrote: > > Hi, every one: > > > > I'm new to the field of DFT self-consistent calculation and now > > reading the pwscf code. I have been very puzzled for awhile on the > > calculation of the hartree potential which is in the subroutine 'v_h' > > of file 'v_of_rho.f90'. In the literature, v_hartree(G) = rho(G)/G^2, > > but in the subroutine, it seems v_hartree(G) = |rho(G)|^2/G^2. > > > > Anyone can tell me what is going on here? Did I understand the formula > > correctly? > > > > > > Best, > > > > Wei > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > -- > ***************************************** > Nicholas E. Singh-Miller > Ph.D. Candidate > Prof. Marzari Group (quasiamore.mit.edu) > Materials Science and Engineering > Massachusetts Institute of Technology > 13-4066 > (617)324-0372 > ***************************************** > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080331/1a3eb570/attachment.htm
