Dear Anglada:
Thanks a lot for the help. I think I begin to understand how it goes.
On Thu, 18 Jan 2007, Eduardo Anglada wrote:
> Dear You Lin,
>
> Siesta reads the pseudopotential in semilocal form and computes the
> non-local
> projectors (Kleiman-Bylander), so if you specify use.basis true then
> siesta reads
> from the files all the information it needs.
>
> If you have just started using siesta I recommend the standard
> procedure for basis
> set generation. Set:
> a) The basis size with the variable PAO.Basissize
> b) The energy shift (PAO.EnergyShift).
>
> Regards,
> Eduardo
>
> >
> > I have difficulty understanding how basis is defined in siesta. For
> > example, in the manual, section 7.3
> > ----------------------------------------------------------------------
> > User.Basis
> > (logical):
> > If true, the basis, KB projector, and other information is read
> > from
> > files Atomlabel.ion, where Atomlabel is the atomic species label
> > specified
> > in block ChemicalSpeciesLabel. These files can be generated by a
> > previous
> > SIESTA run or (one by one) by the standalone program GEN-BASIS. No
> > pseudopotential files are necessary.
> > ----------------------------------------------------------------------
> > ---
> >
> > I'm confused by this since basis generation doesn't seem to have
> > any info
> > about pseudopotential. Could somebody help?
> >
>
************************************************
Physics explains everything!
-- You Lin
************************************************
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You Lin
Department of Physics
University of South Florida
4202 East Fowler Avenue
Tampa, FL 33620
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Homepage: http://shell.cas.usf.edu/~ylin
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