unknown keyword COVALENT_RADIUS in section KIND

[zhendongguozju]

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
zhendon...@gmail.com

[Thomas Kühne]

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

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==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

thomas...@upb.de

+49/(0)5251/60-5726

[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 

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/EC721344-15C6-4B90-AB9F-ADE01DB1010F%40gmail.com.

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Zhendong Guo 

Phone: +86-13962111024

Email:  zhendon...@gmail.com

            zd...@suda.edu.cn-------------------------------------------------------------------------------------------------