I'm trying to perform a CeO2 molecule calculation. But it don´t converge and in the ceo2.out has a message that the
" For Ce, standard SIESTA heuristics set lmxkb to 4
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
Warning: For Ce lmxkb would have been set to 4
Setting it to maximum value of 3 (f projector)
For O, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override."
How can I change the lmxkb to 4.
Since now, thanks
Luiz Adolfo
Em 06/11/2010 16:26, Carlo Motta < [email protected] > escreveu:
Yes, I guessed that a solution of that kind was possible..
Thank you very much,
C. Motta
2010/11/6 cornil david <[email protected]>
Hi,I think a solution to what your looking for is mentioned in the beginning of the SIESTA user's manual.What you need to do is to define your atomic species in the block Chemical_Species_label as follow (example for a Si surface):%block Chemical_Species_label1 14 Si_DZP2 14 Si_SZP%endblock Chemical_Species_labelSo that a same atomic species can be treated differently (in this case your first layer will be constructed with element 1 and remaining layers with element 2) and you can define a pseudo and a basis set for each species.Hope that's helpDavid "Pocket" Cornil
De : Carlo Motta <[email protected]>
À : [email protected]
Envoyé le : Sam 6 novembre 2010, 10h 53min 07s
Objet : [SIESTA-L] Basis set Question
Dear SIESTA experts,
I have a question related to basis set.
I know that with the %block PAO.BasisSizes it is possible to use different basis sets for different atomic species.
My question is: it is possible to use different basis sets for different atoms?
For example, in a slab I would like to use DZP for the first layer and SZP for the remaining layers.
Maybe it could be possible to use the trick of give two names to the same pseudo file?
Thank you,
C. Motta
