[CP2K-user] [CP2K:18775] How can I found a example for BSE calculations?

[Leili Rassouli]

Dr. Hutter, I appreciate you letting me know. Thank you for your timely 
response.
Best,
Lili
On Thursday, May 4, 2023 at 4:39:03 AM UTC-4 Jürg Hutter wrote:

> Hi
> this option is currently not available. I'm not sure if someone is 
> actively developing it.
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Leili 
> Rassouli <rassoul... 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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