Dear Paolo, It is understandable that including the point "r=0" in a mesh demands special care, and so needs revision of some subroutines. Of course this is(?!) needless and more boring than that of just writing a small code to do the interpolations. Thank you very much for your comments.
Best regards, mahmoud > > On Nov 12, 2011, at 14:09 , Paolo Giannozzi wrote: > >> this is an old problem. The atomic code uses as radial grid: >> r(i) = r_0 exp(i*dx) . The Vanderbilt code uses instead: >> r(i) = r_0 (exp(i*dx)-1). Some time ago I tried to convince >> the atomic code to accept the latter grid, but it turned out >> not to be an easy task. A straightforward but boring >> solution is to interpolate all quantities from grids of type 2 > > ...to grids of type 1 (sorry for the incomplete message) > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
