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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100408/218f0cb4/attachment.htm
