[CP2K-user] [CP2K:18762] How can I found a example for BSE calculations?

[Jürg Hutter]

Hi
this option is currently not available. I'm not sure if someone is actively developing it.
regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Leili Rassouli <rassouli.leili at gmail.com>
Sent: Monday, May 1, 2023 8:26 PM
To: cp2k
Subject: Re: [CP2K:18747] How can I found a example for BSE calculations?


Hi everyone,

I am attempting to perform GW/BSE calculations using cp2k 2022.1 and have been following the instructions provided in the CP2K manual at this link: CP2K_INPUT / FORCE_EVAL / DFT / XC / WF_CORRELATION / RI_RPA / GW.  (https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/XC/WF_CORRELATION/RI_RPA/GW.html).
However, when attempting to add the BSE subsection to my input file, I noticed that nothing changes in the output file and no sections regarding BSE are printed. Additionally, when I added "BSE .TRUE." in the keywords, I received a CPASSERT error message stating "failed mp2 integrals.F:325".

Are there any available tests to help me check the input file in this version of CP2K? Or is it possible that BSE calculations are not yet available in CP2K 2022.1 or the latest version (2023)?

Thank you in advance for any help or guidance you can provide.
Lili Rassouli
On Monday, December 13, 2021 at 7:44:45 AM UTC-5 dylan chen wrote:
Hi Juerg,

Thank you for your reply!

Best,
Dylan

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