Hybrid functional calculation results show large difference with VASP

[Marcella Iannuzzi]

Hi, 

Can you test your system without ADMM? (maybe a smaller version of it)
You should compare the electronic properties obtained with and without ADMM 
to verify whether the problems is there or somewhere else.
Regards
Marcella


On Tuesday, September 19, 2017 at 8:23:59 AM UTC+2, Xiaoming Wang wrote:
>
> Hi,
>
> I checked the convergence of the primary basis size. To be specific, I 
> compared the DZVP and TZVP basis sets. The difference of the PBE band gap 
> is within 0.01 eV.  The PBE0 band gap without coulomb trunction also shows 
> small difference, say ~0.01 eV. The band gap variation by coulomb 
> truncation as in PBE0-TC-LRC scheme is larger, say 0.05 eV, but still not 
> too much.  
>
> Any other advice?
>
> Best,
> Xiaoming
>
>
>
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