Thank you Jurg! I really appreciate your help.<div> </div><div>Will </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, December 6, 2024 at 2:18:56 AM UTC-8 Jürg Hutter wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi yes, looks good to me. I just submitted a patch, so now all possible combinations of functionals with ADMM approximations will be possible (including hybrid(ADMM)@GGA) fun(A)@ fun(B) means: use functional B to calculate a Kohn-Sham density and then evaluate the energy using functional A. regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Will Borrelli <<a href data-email-masked rel="nofollow">will....@gmail.com</a>> Sent: Thursday, December 5, 2024 4:52 PM To: cp2k Subject: Re: [CP2K:20952] DC-DFT; ADMM with Non-Hybrid DFA 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@GGA: GGA functional corrected with GGA density GGA@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@HF means use SCAN on top of HF density. Your input suggests you want to do LDA@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@GGA GGA@hybrid(ADMM) hybrid(ADMM)@hybrid(ADMM) what is not working (due to a bug) is hybrid(ADMM)@GGA regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Will Borrelli <<a href data-email-masked rel="nofollow">will....@gmail.com</a>> 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. -- 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 <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. 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