DFTB hamiltonian with d-electrons

[Ben Hourahine]

Hello,

I'm using a DFTB parameter set which has a closed fully occupied d-shell included for one atom type. But the count of basis functions in the calculation and the printed atomic occupations indicate that it is being treated as an sp basis atom.

The relevant part of the manual doesn't seem to describe how to require d-states for given atoms, so how can I enable them in this case?

Thanks in advance for any suggestions,

Ben 

[Jürg Hutter]

Hi

the interface for DFTB is from 2007 and we didn't keep up with all the new
features that might be available.
However, there is a keyword in the &KIND section (LMAX_DFTB) that might
be the solution for your problem.
If this doesn't work, you have to send us the input and skf files for further
investigation.

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Ben Hourahine <bhour...@gmail.com>
Sent: Saturday, October 18, 2025 10:55 PM
To: cp2k
Subject: [CP2K:21906] DFTB hamiltonian with d-electrons

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/af89338e-4cfb-4ff3-b815-8139cb6087a3n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/af89338e-4cfb-4ff3-b815-8139cb6087a3n%40googlegroups.com?utm_medium=email&utm_source=footer>.