Compare the scf and nscf results for the two sets of pseudopotentials, look
for something suspicious?
Paolo
On Sat, Aug 22, 2020 at 5:24 PM Fariba Islam wrote:
> Dear all,
> I have written a code for supercell and used ONCV PP. The SCF calculation
> converges but nscf calculation does not
Dear all,
I have written a code for supercell and used ONCV PP. The SCF calculation
converges but nscf calculation does not converge. When I change the pp and
use USPP the both scf and nscf calculation runs smoothly. But for epsilon.x
postprocessing I need ONCV. What should I do to solve this
