[CP2K-user] [CP2K:17264] Unknown keyword in VORONOI section

[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<https://github.com/cp2k/cp2k/pull/1916>). Take care to select the right manual version.

Best regards

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Florian Pabst <email.to.pabst at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Saturday, 2 July 2022 at 15:51
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17262] Unknown keyword in VORONOI section

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
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