On Wed, 2013-12-11 at 17:14 +0100, H. Lee wrote: > Then, can I understand that except for the calculation of the Fermi > level and occupation numbers, there is little difference between > "bands" and "nscf" modes?
also the way symmetry is treated is different. 'bands' accepts whatever list of k-points, 'nscf' always produces a symmetry-adapted grid. P. > > > Regards. > > > On Wed, Dec 11, 2013 at 4:34 PM, Paolo Giannozzi > <paolo.giannozzi at uniud.it> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > 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
