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
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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