[CP2K-user] [CP2K:20129] Issue with SOC calculations (more generally multiplicity) using the wB97XD functional

[Jürg Hutter]

Hi

it seems this is an internal inconsistency of CP2K for the specific case of
ADMM EXCH_CORRECTION_FUNC  BECKE88   and
TDDFT with LSD or TRIPLET

The solution that will work is to replace BECKE88 by BECKE88_libxc
or change to another available functional.

I only tested this for standard calculations (not SOC), but I think it should
work also for your input. If not, let us know.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Raphaël Rullan <raphael.rullan at gmail.com>
Sent: Wednesday, April 24, 2024 11:07 AM
To: cp2k
Subject: [CP2K:20129] Issue with SOC calculations (more generally multiplicity) using  the wB97XD functional

Dear all,
I am trying to do SOC calculations with TDDFT using the wB97XD functional and I observed an error. This is an error I already observed when I tried to run TDDFT with wB97XD onto a system with a multiplicity of 3 (and a charge of 0).


 *******************************************************************************

 *   ___                                                                       *

 *  /   \                                                                      *

 * [ABORT]                                                                     *

 *  \___/                             CPASSERT failed                          *

 *    |                                                                        *

 *  O/|                                                                        *

 * /| |                                                                        *

 * / \                                               xc/xc_rho_set_types.F:315 *

 *******************************************************************************


           11 xc_calc_2nd_deriv_analytical

           10 tddfpt_apply_xc_analytic

            9 fhxc_kernel

            8 tddfpt_compute_Aop_evects

            7 tddfpt_davidson_solver

            6 tddfpt_energies

            5 tddfpt_soc_energies

            4 tddfpt

            3 qs_energies_properties

            2 qs_energies

            1 CP2K


We think that it may be an issue with how the MIX_CL_TRUNC potential is treated for triplets as it is not an error we observed when using PBE0.  Maybe we are not setting the functional right. The input file can be found below (TDDFT_wB97XD.inp). We tried two different versions of CP2K, 2023.2 and 2024.2, and they gave the same error. I used the GTH_POTENTIALS_SOC with the MOLOPT Basis. We have the same error with CAM-B3LYP.

Thank you for your help.
Best regards,
Raphael Rullan

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