Re: [SIESTA-L] KB projector

2007-02-05 Thread Oleksandr Voznyy
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

2007-02-05 Thread Nichols A. Romero
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

2007-02-05 Thread Saswata Bhattacharya
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: