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 <pbl...@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 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > e...@zeus.theochem.tuwien.ac.at/index.html >
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