[CP2K-user] [CP2K:19130] Error in PW_DFT with SIRIUS in v2023.1

[Jürg Hutter]

Hi

most likely your CP2K executables were build without SIRIUS support. You can check by inspecting the line

CP2K| cp2kflags: omp libint fftw3 libxc xsmm spglib sirius ...
                                                                                           ^^^^
towards the start of the output.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Phillips Hutchison <phillips.hutchison at yale.edu>
Sent: Wednesday, July 19, 2023 9:13 PM
To: cp2k
Subject: [CP2K:19130] Error in PW_DFT with SIRIUS in v2023.1

Dear All,

I am new to using CP2K and just compiled a copy of v2023.1. I am running the regtests for SIRIUS, but every test errors out with the message. The sample input is Au.inp in the tests/SIRIUS directory.
 unknown subsection CONTROL of section PW_DFT

I cross checked this with a public build of v2023.1 on my local cluster, and the same error is returned. I would appreciate any advice on how to proceed.

Best,
Phillips

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