How can I found a example for BSE calculations?

dylan chen

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Dec 13, 2021, 3:50:02 AM12/13/21

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Dear CP2K developers and users,

Is the Bethe-Salpeter equation (BSE) is available in CP2K-8.2? I want to use GW-BSE calculations in CP2K. However, only GW examples could be found in CP2K tests/. No BSE calculation file is available.

Could anyone provide some examples or suggestions for BSE calculations?

Any suggestions will be appreciated.

Best,

Dylan

hut...@chem.uzh.ch

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Dec 13, 2021, 6:22:28 AM12/13/21

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Hi

BSE calculations are not available in CP2K.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie E-mail: hut...@chem.uzh.ch
Universität Zürich
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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Subject: [CP2K:16365] How can I found a example for BSE calculations?

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dylan chen

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Dec 13, 2021, 7:44:45 AM12/13/21

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Hi Juerg,

Thank you for your reply!

Best,

Dylan

Leili Rassouli

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May 1, 2023, 2:26:01 PM5/1/23

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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

Jürg Hutter

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May 4, 2023, 4:39:03 AM5/4/23

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

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Sent: Monday, May 1, 2023 8:26 PM
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Subject: Re: [CP2K:18747] How can I found a example for BSE calculations?

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Leili Rassouli

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May 5, 2023, 12:47:32 PM5/5/23

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Dr. Hutter, I appreciate you letting me know. Thank you for your timely response.
Best,
Lili

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