[CP2K-user] Issues with tight binding methods

Maxime Van den Bossche maxime.cp.... at gmail.com
Tue Feb 25 13:31:15 UTC 2020

Dear Pierre,

I don't know about the effect of dispersion, but this "3ob" parameter set 
is definitely supposed to be used with charge self-consistency. To get the 
SCC cycle to converge, usually only the DIRECT_P_MIXING method works here, 
and with this setting I indeed get good convergence (see attached input 
file, slightly modified from what you sent).

Also the DFTB regtests only feature this mixing method, so I presume the 
other methods like BROYDEN_MIXING don't work well with the current 
implementation of DFTB in cp2k. I don't think this is explicitly documented 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200225/e82c6a5a/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k.inp
Type: chemical/x-gamess-input
Size: 6080 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200225/e82c6a5a/attachment.inp>

More information about the CP2K-user mailing list