[CP2K-user] [CP2K:17651] unknown keyword COVALENT_RADIUS in section KIND

[angel Guo]

Dear Thomas
         Thank you so much for your kind response. Actually, I want to
create a fake atom, e.g. Cs, with a larger radius than the normal case.
Someone has suggested me to try the Keywords, such as
COVALENT_RADIUS，VDW_RADIUS in the KIND section, to modify the radius of Cs
atoms. But It seems that the lattice parameter of CsPbI3 has changed little
when the aforementioned keywords have been added. Could you give me some
other feasible suggestion? Do I need to completely optimize a new
Pseupopoetential for Cs atom?

Best regards
zhendong

On Sun, Sep 11, 2022 at 5:44 PM Thomas Kühne <tkuehne at gmail.com> wrote:

> Dear Zhendong Guo,
>
> the keyword was introduced with version 8.2, so maybe you are using
> a cp2k version older than that?
>
> Greetings,
> Thomas Kühne
>
> Am 11.09.2022 um 04:15 schrieb zhendongguozju <zhendongguozju at gmail.com>:
>
> Dear everyone
>          I am a new user of CP2K code and trying to do some simple tests
> now.  I notice that the Reference Manual shows the keyword “COVALENT
> RADIUS” contained in the "KIND" section. But when I add this keyword into
> my input file, the error "unknown keyword COVALENT_RADIUS in section KIND"
> occurs.  I feel very puzzled, Could you help me solve this problem?
>
> The following is my input:
> &KIND  I
>    BASIS_SET                    DZVP-MOLOPT-SR-GTH-q7
>    POTENTIAL                  GTH-PBE-q7
>    COVALENT_RADIUS    1.0
> &END KIND
>
> Thank you very much in advance.
> Best regards
> Zhendong Guo
>
>
>
> zhendongguozju
> zhendongguozju at gmail.com
>
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> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
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-- 
Zhendong Guo
Phone: +86-13962111024
Email:  zhendongguozju at gmail.com

zdguo at suda.edu.cn-------------------------------------------------------------------------------------------------

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