[Pw_forum] Hybrid functionals& Wannierisation

Jianpeng Liu jpliu at physics.rutgers.edu
Mon Oct 22 10:58:19 CEST 2012

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.

> 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

More information about the users mailing list