[CP2K-user] [CP2K:20772] Re: MP2 atomic energy

[Frederick Stein]

Dear Niamh,
This is a bug which was fixed with version 2024.2  (see 
https://github.com/cp2k/cp2k/commit/b19582577794ce6d375e9544ab82269d114d84ee).
Best,
Frederick

Niamh O'Neill schrieb am Montag, 14. Oktober 2024 um 19:32:13 UTC+2:

> Dear CP2K developers,
>
> I am having issues trying to compute the atomic energy of carbon with MP2 
> and get the error attached below (slurm-6136536.out).
> I attach below the MP2 output (MP2.out), MP2 error (slurm-6136536.out), 
> MP2 input file (MP2.inp), initial configuration (init.xyz), the PBE 
> restart file (PBE-TZ-RESTART.wfn) and the basis set file (BASIS).
>
> Thank you in advance for any help you can give.
> Best wishes,
> -Niamh
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1cedca25-33cf-45b0-b98d-c86509406f65n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241014/615ad83f/attachment.htm>