[gpaw-users] Current status of hybrid functionals?

[Rasmus Karlsson]

Hi all,

I am writing to ask about the present functionality of GPAW trunk with 
regard to hybrid functionals.

I am interested in running a self-consistent calculation for a bulk 
system with k-point sampling (i.e. not gamma point only) using the B1WC 
hybrid (which is implemented in libxc).

The documentation on the GPAW web page is said to be out of date, and 
simply looking at the source code doesn't really clear up my question 
completely either, since there are about 4 different "EXX-something.py" 
files (some of which seem redundant?). I've noticed that there have been 
several recent commits related to hybrids in GPAW, so I thought it might 
be a good idea to simply ask what the present status is.

Also, I would greatly appreciate a short explanation of which commands 
(specifically related to setting the right functional in the calculator 
object and how to apply the right amount of HF exchange) I would need to 
supply to GPAW to run the calculation I am interested in.

Thanks,
Rasmus

-- 
Rasmus Karlsson, PhD student
Applied Electrochemistry
School of Chemical Science and Engineering
KTH Royal Institute of Technology
SE-100 44 Stockholm
Sweden