How to run UKS ?

[Karl Irikura]

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

[Krack Matthias]

Hi Karl

 

The xc functional HCTH120 is not implemented in CP2K for LSD. You can try the libxc version instead.

 

HTH

 

Matthias

 

--
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.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/918521a1-eada-4a83-82a5-831de599c544n%40googlegroups.com.

[Irikura, Karl K. Dr. (Fed)]

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.

To view this discussion visit https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827439A1677F7D8E9BA0C1EF4CF2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM.

[Krack Matthias]

Hi Karl

 

Try

 

&XC

  &XC_FUNCTIONAL

    &GGA_XC_HCTH_120

    &END GGA_XC_HCTH_120

  &END XC_FUNCTIONAL

&END XC

 

HTH

 

Matthias

 

To view this discussion visit https://groups.google.com/d/msgid/cp2k/SA1PR09MB868809A57271BE7B33A20BD2EFC92%40SA1PR09MB8688.namprd09.prod.outlook.com.

[Irikura, Karl K. Dr. (Fed)]

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