[CP2K-user] [CP2K:20946] DC-DFT; ADMM with Non-Hybrid DFA

[Jürg Hutter]

Hi

let's use the following nomenclature for DC-DFT  :  SCAN at HF  means use SCAN on top of HF density.

Your input suggests you want to do LDA at HF(ADMM).
For this to work you have to set ADMM to false in the ENERGY_CORRECTION section, and to avoid later problems
change the ADMM section to

    &AUXILIARY_DENSITY_MATRIX_METHOD
      ADMM_PURIFICATION_METHOD NONE
      EXCH_CORRECTION_FUNC PBEX
      EXCH_SCALING_MODEL NONE
      METHOD BASIS_PROJECTION
    &END AUXILIARY_DENSITY_MATRIX_METHOD

BTW the following combinations are currently possible with CP2K

GGA at GGA
GGA at hybrid(ADMM)
hybrid(ADMM)@hybrid(ADMM)

what is not working (due to a bug) is hybrid(ADMM)@GGA

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Will Borrelli <will.roccob at gmail.com>
Sent: Thursday, December 5, 2024 3:08 AM
To: cp2k
Subject: [CP2K:20946] DC-DFT; ADMM with Non-Hybrid DFA

Hi all,
I am trying to implement DC-DFT using the ENERGY_CORRECTION feature. I want to do this using both a hybrid functional and a non-hybrid functional, but my system is too large to do this without ADMM. By doing ADMM T in the ENERGY_CORRECTION section with the hybrid functional everything works, but when I try this with the non-hybrid it does not. I get an error that ADMM can't work if there is no HF section within XC, which of course I do not have since the XC functional is not a hybrid. I do have a HF section under my ENERGY_CORRECTION section (see attached input file).

Thanks in advance for any guidance.


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