[CP2K-user] [CP2K:17577] Kpoint calculations/band structure with hybrid functional HSE06?

[Jürg Hutter]

Hi

This feature (hybrid functionals with k-points) is not available in CP2K.

regards

JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of jade panda <jadepanda0124 at gmail.com>
Sent: Monday, August 29, 2022 1:53 PM
To: cp2k
Subject: [CP2K:17572] Kpoint calculations/band structure with hybrid functional HSE06?

Dear all,
I want to calculation the band structure with hybrid functional PBE0 with cp2k9.1 and I get the "CPASSERT failed  qs_rho_methods.F:150". Is K-point sampling not available for hybrid functionals now?
Thanks!
Aolei Wang

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