Mixing Method Recommendation
chris... at gmail.com
Tue Sep 15 09:04:04 UTC 2015
Hello CP2k Group,
Should first state that I am new the DFT field.
Had a query on which mixing procedure to selected to be applied to the
density matrix. I have selected the BROYDEN_MIXING_NEW method in my system
but without much basis for this other than I observed the first version of
the method being selected in the cp2k tutorial.
Could someone please advise me on the suitability of this mixing method for
my system or suggest possible reading material on this topic.
The system I am modelling is the geometry optimization of the MOF HKUST-1,
my cell is 156 atoms made up of copper, carbon, oxygen and hydrogen. I will
be using the m06-l functional.
Currently my single energy point calculations are converging.
Any information would be greatly appreciated,
Also, apologies if this amount of information is insufficient for my query
and will happily add additional if needed.
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