Exact Exchange Energy (ixc = 40)

jeb · Post by **jeb** » Mon Aug 17, 2015 10:05 pm

Dear Abinit community,

I am interested in computing the exact-exchange (EXX) energy of solids using input orbitals from an LDA or PBE calculation. I am aware that the EXX energy can be computed in the GW section, but I found the keyword ixc=40 on the website and am wondering if it is ready for use. Ideally I'd like to do a single iteration of the ground-state code using a converged KSS file without updating the orbitals.

Is this possible with the present release (7.10.4), or is this keyword / option still under development and I should stick to the optdriver = 4 route?

Thank you,

J E Bates
Postdoctoral Researcher
Physics Dept.
Temple University
jeb@temple.edu