Unknown keyword in VORONOI section

[Florian Pabst]

Dear all,

when trying to print out molecular properties obtained via the Voronoi integration in the VORONOI section using the keyword MOLECULAR_PROPERTIES, I get the error message 

"found an unknown keyword MOLECULAR_PROPERTIES in section VORONOI", although it should work according to the manual. Likewise, the MOLPROP_FILE_NAME keyword gives an error, while other keywords from the VORONOI section work. I tried the three pre-compiled .ssmp versions of cp2k since the Voronoi section was implemented, i.e. versions 8.1, 8.2 and 9.1.

Can anybody help me with this?

Thanks in advance,

Florian

[Krack Matthias (PSI)]

Dear Florian

 

The MOLECULAR_PROPERTIES keyword in the &VORONOI section is only available since Jan 31, 2022 in the current CP2K master (see PR #1916). Take care to select the right manual version.

 

Best regards

 

Matthias

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