Dear Wien2k developers I have some simple questions before I start some new calculations:
- is it possible to relax a structure with YS-PBE0 or HSE06, adding also simultaneously van der Waals corrections via the Grimme D3 method ? - if I understand well, one CANNOT relax a structure when considering mBJ. This sounds reasonable as I expect that forces and stresses are not calculated when considering the potential mBJ. Please correct me if I am wrong. I got a bit confused by a post this morning. - 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**. I have anyway some doubt about the adding of the D3 corrections. I am not really sure all this would make a sense, from the point of view of correctly considering vdW corrections in a consistent way. Is there a comment you might want to add ? Thank you very much in advance for your attention F.
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