[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). You

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 "c

[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 thin

Re: [SIESTA-L] User.Basis

Thank you for the reply. But your message does not give clear answer on my question. If you insist that it is possible then would you be so kind to show us HOW one can use block PAO.UserBasis in order to set up manually for example the following basis set into siesta: C 0 S 9 1.00

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 Gau

Re: [SIESTA-L] User.Basis

If I understood you correctly SIESTA does not support any of Dunning-Hay, Huzinaga basis sets? And it is impossible to set them manually in input.