[CP2K-user] [CP2K:17565] dftmd with b3lyp hybrid

Alex nedomacho at gmail.com
Mon Aug 29 07:37:05 UTC 2022

Hi everyone,

I am trying set up a dftmd simulation (room-temp NVT, rectangular box 
periodic in XYZ) of a tiny solvated sheet of graphene (~1700 electrons 
total). I am using the following as my starting point for the force 
calculation: https://github.com/misteliy/cp2k/blob/master/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp.inp 
-- the only two major changes being POISSON set to be periodic in xyz and 
I'm also adding D3 corrections. 
The initial structure comes from classical MD and SCF is refusing to 
converge with that dreaded huge oscillation. Should I abandon this idea and 
use something much more familiar to me (say, PBE + GTH potentials) or am I 
setting it up incorrectly? 
Thank you,


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/a1ef43c3-074e-4100-8098-8c40bd2adcc1n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220829/9471ffb8/attachment-0001.htm>

More information about the CP2K-user mailing list