Respected Prof. Andrei Postnikov and all siesta users, I have few queries..
> > However, you should know what you are doing, because the structure > of wave atomic function inside the cutoff radius indeed starts to differ, > and the error increases as you come closer. > > Instead of paying to much attention to wave-functions, shouldn't we attend to norm-conservation condition (to potentials generated by ATOM code in siesta). Because satisfying norm-conservation (equal charge density inside cutoff radii for both all electron and pseudo-wave functions) implies that logarithmic derivatives and first energy derivatives of logarithmic derivatives corresponding to all electron and pseudo-wave functions agree at cutoff radii. Which means better scattering properties of the ion core. or may be this condition is best satisfied only by best choice of cut-off radii for each angular momentum components at particular energy or at multiple energy references. > > Moreover I think this is basically difficult to cover in Siesta, > using the same fixed basis, a large range of varying interatomic distances > with the same accuracy. since the basis is fixed, but if i increase the size of basis say DZ --> DZP ---> TZP ---> TZP and diffuse functions, can i expect better behaviour of basis over a range of interatomic distances, say from 0.9 Ang to 2.0 Ang in system under consideration ? > > > If not, shall I reduce the cutoff radii of my input file for the > > pseudopotential generation? > > This is good for transferability but results in harder pseudopotential > and introduce other kind of problems. > > will you please elaborate, what kind of problems in addition to computational time ? > > > Thank you very much. With regards, Sonu Kumar Phd Student IITD
