[CP2K:9450] Re: Hybrid functional calculation results show large difference with VASP

[S Ling]

Hi

I am not sure whether you are using the same ADMM basis sets (see your
initial input) for these new test calculations. One thing which I can see
is that you are not using the largest available ADMM basis sets for some of
the elements, e.g. the largest available ADMM basis sets for Cl, Ag and In
are pFIT3, FIT12 and FIT13, respectively. Taking In as an example, the
FIT13 ADMM basis set of In contains more p and d functions than FIT11,
which may be important for your system.

You mentioned a few different functionals, including PBE, PBE0 and HSE06,
and you have run quite a lot of benchmark tests. It would help if you can
tabulate all the numbers you have got (including the reference), so we can
understand your problem better.

In addition, I can see you're using a CUTOFF of 250 Ry. Please also check
whether your calculation is converged with respect to this parameter.

Please also keep in mind that CP2K and VASP use different pseudopotentials
and basis sets. I wouldn't expect the two codes to give the same numbers
for your target properties. If you look into literatures, you will also
find people reporting different numbers for the same property using the
same method and code.

SL
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