Dr. Andrei Postnikov,
Many thanks for sharing valuable information with us.
Regards,
Nidhi
[EMAIL PROTECTED] wrote: > Sir,
>
> As per your instructions "to include 5d in the basis of Te"
Nidhi:
who ever gave you instructions "to include 5d in the basis of Te"?
The previous discussion was about Sm5d, which you now included.
As for d-states of Te - there might be a good reason
to include some if you find it necessary; but these must be
semicore 4d states (in which case, also taken as valence ones
in the generation of pseudopotential). Te5d are too far away
and not bound, as SIESTA correctly informs you:
> SPLIT: Basis orbitals for state 5d
> SPLIT: ERROR Orbital with angular momentum L= 2 not bound in the atom
Note that you'd probably need Te4d (if at all) only in order to get
good elastic properties, otherwise the basis with Te 5s+5p
(add polarization orbitals on Te5p!) could be quite good.
Best regards
Andrei Postnikov
> When I define the PAO basis as
> Sm 4 # Label, l-shells
> n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
> 0.000 0.000
> 1.000 1.000
> n=6 1 2
> 0.000 0.000
> 1.000 1.000
> n=5 2 2
> 0.000 0.000
> 1.000 1.000
> n=4 3 2
> 0.000 0.000
> 1.000 1.000
> Te 3 # Species label, number of l-shells
> n=5 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
> 0.000 0.000
> 1.000 1.000
> n=5 1 2 # n, l, Nzeta
> 0.000 0.000
> 1.000 1.000
> n=5 2 2
> 0.000 0.000
> 1.000 1.000
>
> it displayed the following error for Te
> SPLIT: Orbitals with angular momentum L= 2
>
> SPLIT: Basis orbitals for state 5d
>
> SPLIT: ERROR Orbital with angular momentum L= 2 not bound in the atom
> SPLIT: ERROR a cut off radius must be explicitely given
> Stopping Program from Node: 0
>
> But when I remove the 5d in the basis of Te it ran successfully.
> Please guide me how can I define 5d in the basis of Te.
>
> Regards and thanks,
> Nidhi
---------------------------------
Best Jokes, Best Friends, Best Food. Get all this and more on Best of Yahoo!
Groups.
