Search for :BAN in case.scf. The last column is the occupation number. On Thu, 20 Sep 2012, ali ghafari wrote:
> Dear Prof. Tran > Thank you very much for your replay. > But? Could you please explain to me how can I find the number of partially > occupied band in case.scf? > I can not find any explanation in the UG. > > Best Regards > Ali > > > > ________________________________ > From: "tran at theochem.tuwien.ac.at" <tran at theochem.tuwien.ac.at> > To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> > Sent: Wednesday, September 19, 2012 1:06 PM > Subject: Re: [Wien] case.inhf > > Why not, but I think that it is not really more simple than just looking > at the number n_occ of (partially) occupied bands in case.scf and choosing > nband = n_occ + a few more bands. But remember that nband in case.inhf is > a parameter (similar to R*K_max) which has to be tested. > > One last thing: the purpose of nband in case.in1 is not at all the same > as nband in case.inhf. > > F. Tran > > On Wed, 19 Sep 2012, ali ghafari wrote: > > > Dear Prof. Blaha > > > > For hybrid functionals case.inhf is necessary as discussed in the UG on > > pages 49 and 97. But the value of "nband' at case.inhf is confusing. on the > > page 97 of UG has mentioned "? .... nband should be at least equal to the > > number of (partially) occupied bands plus one". While at the line 5 of > > case.in1 the value of nband is automatically determined ( UG page 102) by > > "?? nband = ne ? 2.0 + 5 " which is number of eigenvalues. Can we consider > > inband of case.inhf is equals: (eigenvalues -5)/2+1 which is extracted from > > case.in1? > > ?? > > > > Best Regards > > Ali > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
