[Wien] hybrids + vdW

[Peter Blaha]

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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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