Hii, I am not expert on QE but I can guide you here. How you can say that 4 4 4 0 0 0 is fit for your scf? In the same way you can decide for nscf.
I usually do a convergence test for k-mesh with 2X+2, 2X+4,2X+6 and so on, where X is my starting mesh size, and see whether my required properties are meeting the convergence criteria, i.e. 10^-3, 10^4,.... ect, Ry. If your system is complex (many atoms in the primitive cell) then you can check for energy per atom (above energy/number of atoms in primitive cell). How to get the value of difference in energy: (grep ! Nscf_2X+2.out) - (grep ! nscf_2X+4.out) and so on. I could be wrong and expert can correct me too. Best wishes Rekha On Fri, Jul 3, 2020, 16:33 singaravelan T R <trsingaravela...@gmail.com> wrote: > Dear sir, > For example say :Si. For that I have done the proper convergence test and > my convergence says using my brain I am not doing blindly sir . It is 4 4 4 > 0 0 0 and is fit for the scf calculation. > *My question is: For nscf calculation will I need to double the k points > or not?* > *Or there any procedure (like optimization of k points in scf calculation) > for fixing the number of k points for nscf calculation too.* > *If it depends on material then please guide me in this regard.* > With thanks, > > > > _______________________________________________ > 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
_______________________________________________ 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