[CP2K-user] [CP2K:15394] WARNING: The Kohn Sham matrix is not 100% occupied

[ma...@gmail.com]

Hi Prof. Hutter,

Thanks for this information.

Regards,
Hongyang

在2021年5月18日星期二 UTC+10 上午12:05:32<jgh> 写道：

> Hi
>
> this is a Warning to remind people that in CP2K the overlap matrix and
> the density matrix used in HFX calculations have the same sparsity.
> This is due to an ancient design choice and could lead to inaccurate
> results. If you are confident, that your choice of parameters is
> sufficiently accurate, you can ignore the warning.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "ma... at gmail.com" 
> Sent by: c... at googlegroups.com
> Date: 05/17/2021 06:50AM
> Subject: [CP2K:15394] WARNING: The Kohn Sham matrix is not 100% occupied
>
> Hi,
>
> I'm currently calculating a 1700 atoms system using HSE with cp2k 8.1. 
> However, the calculation shows a message of "WARNING in 
> hfx_energy_potential.F:592 :: The Kohn Sham matrix is not 100% occupied.". 
> I have tried reducing EPS_PGF_ORB to extremely small value (1E-80) but the 
> WARNING is still there. I'm wondering is there any other ways to solve this 
> issue? Thanks.
>
> Regards,
> Hongyang 
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>
> [attachment "si-01-out.txt" removed by Jürg Hutter/at/UZH]
> [attachment "si-01-inp.txt" removed by Jürg Hutter/at/UZH]
>
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