[SIESTA-L] Help: Why is the Carbon pseudo potential coming with siesta 2.0 onlycontains 2s and 2p?

Hello, dear siesta developers: I was wondering why the Carbon pseudo potential coming with siesta 2.0 only contains 2s and 2p? I figured this out since I can't set DZP in the basis set for carbon. Is there any particular reason for this? Thanks.

Re: [SIESTA-L] KB projector

atom: Maximum radius for r*vlocal+2*Zval: 27.49097 KBproj: WARNING: KB projector does not decay to zero KBproj: WARNING: Rc( 0)= 6.1334 KBproj: WARNING: Cut of radius for the KB projector too big All this tells that you have the problems with your pseudo generation (too big radii).

Re: [SIESTA-L] KB projector

If you post you .fdf, we might be better able to help you. On 2/5/07, Saswata Bhattacharya [EMAIL PROTECTED] wrote: dear frnds, i have got a very peculiar problem..whenever i make a test run with a very simple .fdf file and the required .psf files it gives lots of warnings as follows

[SIESTA-L] KB projector

dear frnds, i have got a very peculiar problem..whenever i make a test run with a very simple .fdf file and the required .psf files it gives lots of warnings as follows comlocal: WARNING It might be a good idea to increase comlocal: WARNING parameter ntbmax (in file atmparams.f) comlocal:

Re: [SIESTA-L] Bug in bands.F ?

Sorry, could you please explain this part in some more detail? 2007/2/2, Fabio Bernardini [EMAIL PROTECTED]: Hello In version 2.0 it seems there is a bug in Bands.F file. When you run a spin polarized bandstructure the values for the fermi energy in the first line of .bands are wrong. I think

Re: [SIESTA-L] User.Basis

Perhaps you should consider consulting the literature about various basis set kinds and their peculiarities: Gaussian functions, all sorts of plane waves and wavelets, localized muffin-tin orbitals, numerical atomic orbitals, finite grids and splines... -- just to understand why you don't want