Dear Wang I think that the Fermi-level obtained with nscf run reaches sufficient value only when the KS energy spectrum ( hence, also scf-potential ) is well converged in scf calculation. Therefore, in my guess, if you can see the convergence of KS levels as well as total energy against the increase of k-point (and width of smearing), the Fermi-level obtained with DOS calculation is more reliable value. So, I think the problem is depending on the convergency of your scf-potential after scf calculation. If you don't have converged one, both Fermi-levels ( obtained by scf or nscf run) so obtained are both not sufficient. What do you think ?
Haruhiko Dekura PH.D. student Osaka university On 2009/12/29, at 23:51, Q.J.Wang wrote: > Dear all > After I run scf(k-points,3*3*3)with 'smearing' , I increase the > k-points (5*5*5)and run nscf with 'tetrahedra' in order to get DOS,but the > fermi levels have little difference between the scf.out and nscf.out . Which > I should select when plot DOS pictuce ? > I have search in the forum ,but still haven't the correct answer . > -- > Best regards > > Q.J.Wang > > XiangTan University > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
