I have explained the difference between 'nscf' and 'bands' a few days ago P.
On Wed, 2013-12-11 at 14:00 +0100, H. Lee wrote: > Dear all: > > > I have a question on the difference between "bands" and "nscf" > calculations. > > > Reading the manuals and readings in this forum, I know that > > > (1) they are all one-step non-self-consistent calculations with use > and fix of the charge density obtained in the previous "scf" > calculations > > (2) "nscf" calculation is used for calculation of dos and in this > "nscf" mode, unlike "bands" mode, the Fermi level and occupation > numbers are calculated. > > > But, I can't still understand clearly the difference between these two > modes. > > I think that all types of calculations performed in "bands" mode, for > example bands calculation, can be performed in "nscf" mode, too. Is it > right? > > > In addition, I would like to know the case for which only "nscf" mode > should be performed, except for the calculation of dos. > > > > Regards, > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
