Dear Amene Nouri : Usually, the k-mesh used in nscf is bigger than that in scf. In scf calculation, the difference between input and output electron density must be less than a small value. However, the electron density obtained in scf is used and maintained in nscf calculation. That means electron density in nscf calculation is not self-consisent. As mentioned above, nscf is not not self-consisent. Therefore, nscf can save a lot of time.
If your calculation is converged, the nscf and scf would give the same result. On Fri, Jul 23, 2010 at 1:28 PM, Amene Nouri <a.nourmohammadi at yahoo.com>wrote: > > > > Hello all > In scf calculation we choose a k point for sampling Brilouin Zone for > example n1*n1*n1. > In next step in nscf calculations we choose another k point for example > n2*n2*n2. > Do not we use the results of scf calculation in nscf calculation? > why k points can be different? > which results of scf calculation is used in nscf step? > > Thanks in advance. > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ____________________________________ Hui Wang School of physics, Nankai University, Tianjin, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100723/8d439793/attachment.htm
