Dear Dr. Tran, thank you very much for your answer.
Fabiana 2017-05-16 16:57 GMT+02:00 <t...@theochem.tuwien.ac.at>: > Hi, > > In WIEN2k the forces are implemented for LDA/GGA and LDA/GGA+D3, but not > for MGGA and hybrid. So, no relaxation of atomic positions > with MGGA and hybrid. > > mBJ is not a functional derivative such that it is theoretically > impossible to define forces which have a physical meaning. > > If the only way to relax atomic positions is with forces > (too complicated to do it "manually"), then you need to use > GGA or GGA+D3. Then, use hybrid or mBJ at the optimized > geometry for the electronic structure. > > The stress tensor is not implemented in WIEN2k. > > FT > > On Tuesday 2017-05-16 16:28, Fabiana Da Pieve wrote: > > Date: Tue, 16 May 2017 16:28:35 >> From: Fabiana Da Pieve <fabiana.dapi...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >> Subject: [Wien] hybrids + vdW >> >> >> 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. >> >> >> >> >> _______________________________________________ > 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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