Dear Jingyang,
If I remember correctly there is one example (B-doped diamond) in the EPW
folder that uses VCA- might help to look at this. There is also a routine
(virtual.x) but I have never used it.
HTH!
Chris
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic
Dear users,
I would like to implement the VCA method for charge compensation for a
charged defect in a slab (as in Phys. Rev. Lett. 111, 045502 (2013)). To do
this, I need to modify the nuclear charge of some host atoms. I noticed
there is a keyword "zed" in pseudopotential input file which
