JH, <div><br /></div><div>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: </div><div><br /></div><div>GGA@GGA: GGA functional corrected with GGA density<br />GGA@hybrid(ADMM): GGA functional corrected with hybrid density with ADMM used</div><div>hybrid(ADMM)@hybrid(ADMM): hybrid functional with ADMM corrected with hybrid density with ADMM</div><div><br /></div><div>Best,</div><div>Will</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, December 5, 2024 at 5:01:51 AM UTC-8 Jürg Hutter wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>let's use the following nomenclature for DC-DFT : SCAN@HF means use SCAN on top of HF density.
<br>
<br>Your input suggests you want to do LDA@HF(ADMM).
<br>For this to work you have to set ADMM to false in the ENERGY_CORRECTION section, and to avoid later problems
<br>change the ADMM section to
<br>
<br> &AUXILIARY_DENSITY_MATRIX_METHOD
<br> ADMM_PURIFICATION_METHOD NONE
<br> EXCH_CORRECTION_FUNC PBEX
<br> EXCH_SCALING_MODEL NONE
<br> METHOD BASIS_PROJECTION
<br> &END AUXILIARY_DENSITY_MATRIX_METHOD
<br>
<br>BTW the following combinations are currently possible with CP2K
<br>
<br>GGA@GGA
<br>GGA@hybrid(ADMM)
<br>hybrid(ADMM)@hybrid(ADMM)
<br>
<br>what is not working (due to a bug) is hybrid(ADMM)@GGA
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>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>>
<br>Sent: Thursday, December 5, 2024 3:08 AM
<br>To: cp2k
<br>Subject: [CP2K:20946] DC-DFT; ADMM with Non-Hybrid DFA
<br>
<br>Hi all,
<br>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).
<br>
<br>Thanks in advance for any guidance.
<br>
<br>
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