I was browsing through the input variables and noticed one I haven’t looked before which is the ‘wfk_task’ input variables. As I am running optic calculations at the moment, I was wondering if this variable could be used and if it would be useful to use.
In the context of optic calculations, the tutorial informs us to generate a dense kpt grid using a nscf calculation on the full BZ (using kptopt = 3 and iscf = -2). However, it seems that using the wfk=“full_wfk” and optdriver = 8 we could use this (starting from a nscf calculation on a dense grid in the IBZ) instead of doing like the tutorial and do another nscf calculation on the FBZ. Would this be doable? I think yes but would this be more efficient in terms of cpu time and memory usage?
Also would this be the same with the ddk calculation that requires the FBZ ddk matrix elements by doing rfdir = [1 1 1], rfelfd = 2, etc. Could we use the option wfk_task=“wfk_ddk” and optdriver = 8 instead? and again would this be doable and more efficient?