I believe the initial density is constructed from the atomic densities. On Thu, Apr 8, 2010 at 12:23 PM, S. K. S. <sks.jnc at gmail.com> wrote: > > ?Dear All, > > ?First, let me thank Ngoc Linh Nguyen for his helpful reply. > ?A part of his reply is as follows: > In general, the scf processes are similar, but in QE a density > convergence check is applied to accelerate convergence in scf > caculation, i.e. see in PRB 38, ?12807 (1988). > > This reference is indeed helpful. > I have still one confusion: what, in fact, QE starts with? as > an initial density n(r)? at the 0th iteration, i.e. what is n_0(r) ???? > Is that simply constant or r dependent or both r and R dependent???? > Then,? n0(r, R) = what ????? > Here, r and R are electronic and nuclei co-ordinates, respectively. > > Thanking you and with my best regards, > ?Saha SK > ?R&D assistant > ?JNCASR > ?Bangalore > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
-- Nichols A. Romero, Ph.D. Argonne Leadership Computing Facility Argonne, IL 60490 (630) 252-3441 (O) (630) 470-0462 (C)
