[QE-users] HSE Bandstructure with bigger q-Grid possible

[Lorenzo Paulatto]

> you can also give the "open_grid.x" example a shot; just do a scf 


Hello,
just be aware that I recently (as recently as soon as 2 days ago) fixed 
a couple of bugs with open_grid.x, one that would cause random crashes, 
the other would prevent the code from working with spin-orbit when 
wf_collect is true (the default).

I've put the fixed code on the git repository, but I have not 
back-ported it to QE 6.3, it should be as simple as changing 
wavefunctions to wavefunctions_module, but I'm not 100% sure. I can have 
a look, if you are actually going to use it.

https://gitlab.com/QEF/q-e/blob/develop/PP/src/open_grid.f90

cheers


-- 
Lorenzo Paulatto - Paris