[Wien] hybrids + vdW

[Fabiana Da Pieve]

Dear Prof. Blaha,

thank you very much for this further comment !!

have a nice evening
F.


2017-05-16 18:00 GMT+02:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> Just to comment further on one point:
>
> - I guess it is anyway possible to run an SCF mBJ calculation (adding
>> simultaneously the vdW via the D3 method) to further extract the band
>> structure , on a structure that has been indeed PREVIOUSLY relaxed via
>> combining YS-PBE0 (or HSE06) +D3. I guess the answer is yes, **please
>> correct me in case I am wrong**.
>>
>
> "D3" has NO effect on the electronic eigenvalues (band structure). It is
> just an additional term to Etot (and to the forces acting on the atoms).
>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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