[CP2K-user] [CP2K:21241] How to run UKS ?

['Irikura, Karl K. Dr. (Fed)' via cp2k]

Hi again,

This syntax seems to work:
    &XC
      &XC_FUNCTIONAL
        &HYB_GGA_XC_B3LYP
        &END HYB_GGA_XC_B3LYP
      &END XC_FUNCTIONAL
    &END XC

But now I don't know the syntax for the "potential" part of the basis-set specification. The job runs with this
    &KIND F
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-HCTH120-q7
    &END KIND
But I guess that this is tailored incorrectly for B3LYP.  I tried simply replacing the string "HCTH120" with "B3LYP" or with "HYB_GGA_XC_B3LYP" but those did not work.

Thanks again,
Karl


From: Irikura, Karl K. Dr. (Fed)
Sent: Monday, March 3, 2025 1:10 PM
To: cp2k at googlegroups.com
Subject: RE: [CP2K:21226] How to run UKS ?

Hi Matthias,

Thank you for the info!

I am having trouble with the syntax to use LIBXC.  These attempts failed:
    &XC
      &XC_FUNCTIONAL HYB_GGA_XC_B3LYP
      &END XC_FUNCTIONAL
    &END XC

And
    &XC
      &HYB_GGA_XC_B3LYP
      &END HYB_GGA_XC_B3LYP
    &END XC

And also
    &HYB_GGA_XC_B3LYP
    &END HYB_GGA_XC_B3LYP

Thanks for any further tips!
-Karl

P.S.  B3LYP because I have used it with success on a closely related system.


From: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> On Behalf Of Krack Matthias
Sent: Friday, February 28, 2025 7:13 PM
To: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>
Subject: Re: [CP2K:21226] How to run UKS ?

Hi Karl

The xc functional HCTH120 is not implemented in CP2K for LSD. You can try the libxc version<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL.html#gga-xc-hcth-120> instead.

HTH

Matthias

From: 'Karl Irikura' via cp2k <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>
Date: Saturday, 1 March 2025 at 00:09
To: cp2k <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>
Subject: [CP2K:21226] How to run UKS ?
Hi,

I'm trying to run metadynamics on a system that contains a loosely-bound radical anion but am having trouble.
In isolating the trouble, I reduced the system to just one F atom (fluoride) in the box.  I get fatal error "CPASSERT failed" when UKS=.TRUE. (input file attached).  The test job runs successfully if UKS=.FALSE.  It is CP2K version 2024.1.

Thanks for any hints!
Regards,
Karl

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