[CP2K-user] [CP2K:17115] Error after switching off the wfn output

Krack Matthias (PSI) matthias.krack at psi.ch
Fri Jun 10 09:22:54 UTC 2022


Hi

That input snippet looks fine. Your full input is needed for further analysis.

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of yueda wang <ydwangmd at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Thursday, 9 June 2022 at 18:42
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17111] Error after switching off the wfn output

Dear members,

I would like to switch off the wavefuction output during the simulaion,
but the task stopped and the error message is "non-compatible end of section PRINT , File: 'cp2k.inp', Line: 42". When I remove the section and keyword in SCF section below:

        &PRINT
            &RESTART OFF
            &END RESTART
         &END PRINT
the simulation works normally.How to fix it?
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