The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Shinekin,

On 21 Jul 2007, at 10:31, shinekin wrote:

> Dear abinit users,
>
> After i run the pdos calculation, i got 5 differents angular  
> momentum datas,from l=0 to 4. but from the .psp file of the element i
>
> calculated ,i know that the lmax=3, Does it means that the datas i  
> needed are just s,p,d,f ? Why the g angular momentum were
>
> generated by the abinit since there is no defination about l=4 in  
> the .psp file?

The pseudopotential file contains a local part (that act on all  
angular momentum channels, well beyond g),
as well as some non-local separable corrections for s,p,d,f channels  
at most.
Then, the wavefunction are described with plane waves, that include  
"all" angular momentum channels,
from l=0 to the largest allowed by the kinetic energy cut-off,  
definitely well beyond g .
So, there is no real difficulty in computing pdos for l=0 to 4 while  
the pseudopotential files contain
non-local separable parts only for s, p, d and f channels at most.

Best,
X.