[CP2K-user] [CP2K:16659] Ignored Convergence Criteria For UKS Triplet Calculation

[Jürg Hutter]

Hi

your SCF didn't converge. The CG stepsize was zero and so the energy change also was zero.
There are many problems in your input that might have caused this behavior.
I have attached an updated version (but not tested!) that I would have used as a stating
point. Please fine tune all the changes to your needs.

regards

Juerg Hutter

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Josh W <jwheels91 at gmail.com>
Sent: Wednesday, March 2, 2022 10:33 PM
To: cp2k
Subject: [CP2K:16657] Ignored Convergence Criteria For UKS Triplet Calculation

Hi all,

I'm trying to run a single point calculation of a triplet organometallic complex. Under my DFT section I use the following keywords:

        &DFT
                BASIS_SET_FILE_NAME BASIS_MOLOPT
                POTENTIAL_FILE_NAME GTH_POTENTIALS
                UKS TRUE
                MULTIPLICITY 3
                ....
                ....
        &END

Although I have set EPS_DEFAULT to 1E-7, the change in energy during my SCF cycle goes down to about 1E-14 but the calculation continues regardless. If I change my multiplicity to 1, then the calculation has no problems (except that now I have a singlet). Normaly I would just take the energy from the last SCF cycle, but I plan on performing geometry optimizations in the future and would like to have CP2K to move onto the next step once the iteration has reached convergence.

I have attatched my input and output, I'm using ver 7.1.


On another note, I came across this in the manual:

Section COUPLING<https://manual.cp2k.org/cp2k-7_1-branch/index.html#CP2K_INPUT/FORCE_EVAL/MIXED/COUPLING.html>

  *   Coupling between two force_eval: E=(E1+E2 - sqrt((E1-E2)**2+4*H12**2))/2

  *   Section path: CP2K_INPUT<https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT.html> / FORCE_EVAL<https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL.html> / MIXED<https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/MIXED.html> / COUPLING<https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/MIXED/COUPLING.html>

Is there a reference for the above equation? Is H12 defined anywhere?

Thanks!

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