[CP2K-user] [CP2K:18853] OT for added MOS

Lorenzo Agosta phaneir at gmail.com
Thu May 25 11:40:59 UTC 2023

Dear developers,

I know that is not possible to perform SCF calculations using the OT scheme 
when extra molecular orbitals are requested.

The problem is that for many not trivial systems the OT scheme is always 
able to reach a SCF convergence, while the standard DIAGONALIZATION 
algorithms ( no matter which combinations of parameters are used for the 
mixing ) fail, even starting from a  fully converged electron density 
reached with the OT scheme.
Strict diagonalization algorithms  are also required in various subroutines 
like KPOINT, XAS and GW for example.

Having the possibility to calculate added MOS using the OT scheme would be 
enormously beneficial in terms of applicability of the CP2K software and a 
considerable gain in computational resources.  

So, I was wondering if there is a specific reason why extra MO cannot be 
computed with the OT scheme, or more simply it has not been implemented yet.

Thank you in advance for the help and clarifications.

Kind regards,
Lorenzo Agosta

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