[CP2K-user] [CP2K:15158] ADMM only works with GAPW without DFT exchange correction

[ma...@gmail.com]

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!

Regards,
Hongyang

在2021年4月20日星期二 UTC+10 下午5:57:34<Augustin Bussy> 写道：

> 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
>
> ----... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "ma... at gmail.com" 
> Sent by: c... at googlegroups.com
> Date: 04/20/2021 07:33AM
> Subject: [CP2K:15158] ADMM only works with GAPW without DFT exchange 
> correction
>
>
> 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
>
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> [attachment "si-s-01-inp.txt" removed by Augustin Bussy/at/UZH]
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