ADMM only works with GAPW without DFT exchange correction

ma455...@gmail.com

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Apr 20, 2021, 1:33:07 AM4/20/21

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Hi,

I'm a beginner of using cp2k 7.1.

When I did an HSE06 calculation with ADMM, I encountered an error message "ADMM only works with GAPW without DFT exchange correction". I understand this message is pretty clear but I couldn't figure out how exactly to solve this issue. Could someone help me how to solve this without changing the GAPW and BASIS_SET?

Thanks & Regards,

Hongyang

si-s-01-inp.txt

si-s-01-out.txt

augusti...@chem.uzh.ch

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Apr 20, 2021, 3:57:34 AM4/20/21

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Dear Hongyang,

GAPW support for ADMM was only recently implemented. It is available from version 8.1 of CP2K. Alternatively, setting EXCH_CORRECTION_FUNC to NONE will allow CP2K 7.1 to run, but the results may suffer in accuracy.

Best,

Augustin

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Date: 04/20/2021 07:33AM
Subject: [CP2K:15158] ADMM only works with GAPW without DFT exchange correction

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[attachment "si-s-01-inp.txt" removed by Augustin Bussy/at/UZH]
[attachment "si-s-01-out.txt" removed by Augustin Bussy/at/UZH]

ma455...@gmail.com

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Apr 20, 2021, 4:31:56 AM4/20/21

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Dear Augustin,

Thank you very much for letting me know. The HPC I used only compiled cp2k 7.1. I tried to compile cp2k 8.1 by myself but the calculation speed is only half of their cp2k 7.1.. Anyway, thank you for help!