[CP2K-user] [CP2K:18856] OT for added MOS

[Jürg Hutter]

Hi

OT is a direct energy optimization method. As the energy doesn't depend on the virtual states, they cannot
be calculated directly within the optimization.
However, you can calculate additional states (LUMO +++) after an OT optimization. Several property options
allow for such calculations (e.g. PRINT/MO_CUBES). Another possibility is to restart an optimized structure
and  requesting a single diagonalization step.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Lorenzo Agosta <phaneir at gmail.com>
Sent: Thursday, May 25, 2023 1:40 PM
To: cp2k
Subject: [CP2K:18853] OT for added MOS

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

--
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+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1d8bf378-a519-464e-893d-4fdeced35373n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/1d8bf378-a519-464e-893d-4fdeced35373n%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
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+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB07597FCA556BD165AB91555A9F479%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.