After a quick look at the code I think the 5th argument (which is always 1 in
your case) has to be assigned separately to the variable inlc, probably just
ignored in your case. But I would follow Fabrizio suggestion first, as he nows
this part much better than I do.
Dr. Lorenzo Paulatto
IdR @ I
Dear Jibiao,
I (hopefully) fixed the problem in the develop branch of QE. You can try
it. It should be pretty stable since the next release is imminent.
Cheers,
Fabrizio
On Tue, Jul 13, 2021 at 11:47 AM Jibiao Li wrote:
> Dear Dr. Lorenzo Paulatto,
>
> I followed your instruction, and add the li
Dear Dr. Lorenzo Paulatto,
I followed your instruction, and add the lines below into dft_mod.f90
! Special case
b86b-vdw1
CASE( 'B86B-vdW1' )
dft_defined =
xclib_set_dft_IDs(1
