Question about ACE Operator for hybrid functionals

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reynaldo.putra
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Question about ACE Operator for hybrid functionals

#1 Post by reynaldo.putra » Mon Nov 24, 2025 5:29 pm

Hello all,

I noticed that the tag LFOCKACE is only set True by default when using Algo = Normal. Is there a reason against using LFOCKACE for Algo = Damped or Algo = All?

Thank you, and best regards,
Reynaldo

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fabien_tran1
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Re: Question about ACE Operator for hybrid functionals

#2 Post by fabien_tran1 » Mon Nov 24, 2025 8:27 pm

Hi,

The ACE technique is (and can be) implemented only for the Davidson minimization method (ALGO=Normal). Other related threads that may be useful are
https://www.vasp.at/forum/viewtopic.php?t=19841
https://www.vasp.at/forum/viewtopic.php?t=20426

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