[CP2K-user] [CP2K:17572] Kpoint calculations/band structure with hybrid functional HSE06?

jade panda jadepanda0124 at gmail.com
Mon Aug 29 11:53:44 UTC 2022


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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/780ae7be-57ad-4530-b12b-43f422cede90n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220829/c844b0d7/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cocl2.inp
Type: chemical/x-gamess-input
Size: 3904 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220829/c844b0d7/attachment-0001.inp>


More information about the CP2K-user mailing list