[QE-users] Issue with ACE potentail in XAS calculation using hse functional

[Ishiyama,Takahisa_石山 貴久]

Thank you for your clarification regarding its limitations with hybrid functionals.

Best regards,
Takahisa Ishiyama

-----Original Message-----
From: Paolo Giannozzi <paolo.giannozzi at uniud.it> 
Sent: Friday, December 6, 2024 1:15 AM
To: Ishiyama,Takahisa_石山 貴久 <takahisa.ishiyama at jp.yazaki.com>; Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
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 
> takahisa.ishiyama at jp.yazaki.com. 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 <paolo.giannozzi at uniud.it>
> Sent: Monday, December 2, 2024 4:33 PM
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Cc: Ishiyama,Takahisa_石山 貴久 <takahisa.ishiyama at jp.yazaki.com>
> 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 
>> takahisa.ishiyama at jp.yazaki.com. 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
>>
>>
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> --
> 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