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 <ezq...@gmail.com> wrote: > 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 problem? > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
