[CP2K-user] [CP2K:20952] DC-DFT; ADMM with Non-Hybrid DFA

[Will Borrelli]

JH, 

Thank you for the reply, I will give that a go. I would also like to verify 
that my setup (see newly attached file - efp_pb0.inp) is correct for doing 
PBE0(admm)@HF(ADMM). The calculation seems to be working as expected but I 
would like to verify. Also, just to make sure I understand, your 
possibilities mean: 

GGA at GGA: GGA functional corrected with GGA density
GGA at hybrid(ADMM): GGA functional corrected with hybrid density with ADMM 
used
hybrid(ADMM)@hybrid(ADMM): hybrid functional with ADMM corrected with 
hybrid density with ADMM

Best,
Will

On Thursday, December 5, 2024 at 5:01:51 AM UTC-8 Jürg Hutter wrote:

> 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Will 
> Borrelli <will.... 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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