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

[Ishiyama,Takahisa_石山 貴久]

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
> 
> 
> _______________________________________________
> 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 users at lists.quantum-espresso.org 
> 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

-------------- next part --------------
A non-text attachment was scrubbed...
Name: ace1dat.png
Type: image/png
Size: 82163 bytes
Desc: ace1dat.png
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20241202/729b133e/attachment.png>