[CPMD-list] the basis sets of CPMD

[Juerg Hutter]

Hi

The &BASIS section in the CPMD input refers to the local basis set
used for the initial guess and the projection of wavefunctions
in a properties calculation.

The (many) different options available are explained in the manual.
If only needed for the initial guess, the default Slater functions
are sufficient for almost all cases.

The recommended functions for projections in property calculations
are the pseudo atomic wavefunctions. If you have used numerical
pseudopotentials with the Kleinman-Bylander options, these functions are
available in the pseudopotential file (Section &WAVEFUNCTION).
The example you give is such a case:

On Mon, 25 Nov 2002, Rongjian Sa wrote:

> Dear Everyone:
>
> I want to use other basis sets or gaussian basis sets, but I do not know how to write the input file.  So who can tell me the meaning of every line as N atom. Any help of you will be greatly appreciated.
>
> &BASIS
> PSEUDO ATOMIC ORBITALS
> PSEUDO AO 3 OCCUPATION
> 0                 1                   2
> 1.45         0.10               3.45
> &END
>
> Sincerely yours,
> Rongjian Sa

This would read 3 orbitals from the PP file:
The l quantum numbers of the orbitals are assumed to be 0, 1, and 2
(s,p,d) and you have changed the default occupations (only used
for the initial guess) to 1.45, 0.1 and 3.45 electrons (rather peculiar
choice).

Juerg