Hi Dmitry, I always did wannierisation after a nscf calculation before. I will follow your suggestion and try to do wanniersiation immediately after scf. Thanks a lot for your help.
best, Jianpeng > Dear Jianpeng Liu, > I am not familiar with the hybrid functionals implementation in QE, > but it is not necessary to perform nscf calculation to get the > Hamiltonian matrix elements in WF basis (at least for wannier_ham PP > code). One is allowed to start post processing right after scf > calculation in the case scf's k-mesh is reasonable for Hamiltonian > production. > > 2012/10/22 Jianpeng Liu <jpliu at physics.rutgers.edu>: >> Dear QE developers and users, >> >> I am trying to get Wannier functions and the Hamiltonian matrix elements >> in Wannier basis from a standard DFT calculation calculated with hybrid >> functional(HSE). I downloaded the latest version(5.0.1), based on the >> README file in the EXX_example folder, it seems to me we still can not >> do >> a nscf calculation with hybrid functional, therefore can not do >> wannierisation. I just want to ask if I missed anything recently >> updated. >> Is there any new version of QE(new add-ons) or new approach to >> Wannierise >> a DFT output calculated by hybrid functional? >> >> I appreciate any comments. >> >> best, >> Jianpeng Liu >> Graduate student, >> Department of Physics and Astronomy, >> Rutgers University >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Best regards, > Dr. Dmitry Korotin > > Institute of Metal Physics > S. Kovalevskaya, 18 > 620990 Yekaterinburg > Russia > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
