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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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
_______________________________________________
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 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
