[Pw_forum] Hybrid functionals& Wannierisation

Dmitry Korotin dmitry at korotin.name
Mon Oct 22 10:49:50 CEST 2012

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

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
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Best regards,
Dr. Dmitry Korotin

Institute of Metal Physics
S. Kovalevskaya, 18
620990 Yekaterinburg

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