Thank you for your clarification regarding its limitations with hybrid functionals.
Best regards, Takahisa Ishiyama -----Original Message----- From: Paolo Giannozzi <[email protected]> Sent: Friday, December 6, 2024 1:15 AM To: Ishiyama,Takahisa_石山 貴久 <[email protected]>; Quantum ESPRESSO users Forum <[email protected]> Subject: Re: [QE-users] Issue with ACE potentail in XAS calculation using hse functional I inquired with the authors and found that xspectra.x does not (yet) support hybrid functionals Paolo On 12/2/24 09:38, Ishiyama,Takahisa_石山 貴久 wrote: > [Non ricevi spesso messaggi di posta elettronica da > [email protected]. Per informazioni sull'importanza di > questo fatto, visita https://aka.ms/LearnAboutSenderIdentification.] > > Dear Paolo > > Thank you for replay. > I checked whether the ace1.dat is empty or not. > I found it is not empty, but its size is 1.6GiB. > > -----Original Message----- > From: Paolo Giannozzi <[email protected]> > Sent: Monday, December 2, 2024 4:33 PM > To: Quantum ESPRESSO users Forum <[email protected]> > Cc: Ishiyama,Takahisa_石山 貴久 <[email protected]> > Subject: Re: [QE-users] Issue with ACE potentail in XAS calculation > using hse functional > > I am not sure xspectra.x works with hybrid functionals. The file > "ace.dat1" you see might be an empty one, created by the code when > opening it > > Paolo > > On 02/12/2024 07:13, Ishiyama,Takahisa_石山 貴久 wrote: >> >> Non ricevi spesso messaggi di posta elettronica da >> [email protected]. Scopri perché è importante <https:// >> aka.ms/LearnAboutSenderIdentification> >> >> >> Dear QE users, >> >> I am currently performing XAS calculations for the C-K edge using hse >> functional. >> >> After completing a scf calculation with hse functional, >> >> I attempted to perform an xas calculation using xspectra.x. >> >> However, I encountered the following error. >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> task # 0 >> >> from aceinit0 : error # 2 >> >> file with ACE potential not found or not readable >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> I have confirmed that the ace1.dat file is present in the save directory. >> >> I would greatly appreciate any advice or guidance on this matter. >> >> Thank you in advance for your assistance. >> >> Best Regards, >> >> Takahisa Ishiyama >> >> >> _______________________________________________ >> The Quantum ESPRESSO community stands by the Ukrainian people and >> expresses its concerns about the devastating effects that the Russian >> military offensive has on their country and on the free and peaceful >> scientific, cultural, and economic cooperation amongst peoples >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users >> mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
