Hello I try to generate basis set for VCA atom but unfortunatly I tried every possible BasisType. And siesta gives me the same mistake everytime:
“ERROR Orbital with angular momentum L=2 not bound in the atom
ERROR a cut off radius must be explicitly given”
Is there any oprtunity to solve this problem or it means that this VCA can`t exist?
Hi, could you please post the information about the pseudo and the basis set you are using.
Javier Junquera in the tutorial is using the VCA for O and F atoms (2s, 2p valence configuration), in your case the Al and Cu have different valence orbitals. Could you share with us the pseudos and the basis sets you tried to use?
And is there any literature about VCA generaly in siesta besides this presentation?
Thank you, could you post the basis set block as well?
In the presentation it is well exaplined how to use VCA in SIESTA in general temrs. Unfortunately, I am not aware of an example of the VCA in SIESTA for Cu and Al.
Hi, without knowing what you did exactly for your specific case I cannot really help. If you share the basis set block you used I might try to help.
Okay lets look on this issue from different angle, I have an atom, and I don`t have basis set for it, what should I do?
If the pseudopotential has been generated including core electron in valence you need to provide a specific basis set block (%block PAO.Basis) where you declare the orbitals included in valence.
In your case you have to include such block for the hybrid atom. Please refer to this tutorial for more info about this topic:
In this case yes, you should to include the valence orbitals of both elements (3s, 3p, 3d , 4s) in the basis set block, you cannot just use one basis. This is why I was asking you which basis block you were using.