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

[Paolo Giannozzi]

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:
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> 
> 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