[CP2K-user] [CP2K:16890] Slow force calculation step timing using hybrid functionals
Бранислав Миловановић
dr.branislavm at gmail.com
Tue Apr 26 14:10:34 UTC 2022
Dear CP2K users,
I'm experiencing problems when using hybrid functionals such as B3LYP or
M062X and while optimizing simple test system (hydrogen bonded acetic acid
dimer).
SCF convergence appears to be fast and normal but the Force calculation
step is extremely slow. Maybe I made some mistake in the input file?
I attached my input files and output file (B3LYP).
Also, I don't really understand the timings at the end output file.
Thanks in advance!
Branislav
--
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/e568c56a-bfea-411c-9274-119d735cc83cn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220426/76adc9aa/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input
Type: application/octet-stream
Size: 3703 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220426/76adc9aa/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: coord.xyz
Type: chemical/x-xyz
Size: 896 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220426/76adc9aa/attachment-0001.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: output
Type: application/octet-stream
Size: 297437 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220426/76adc9aa/attachment-0003.obj>
More information about the CP2K-user
mailing list