Respected Users, Would you like to tell me what automatic (like 48 48 1) the dense k-point grid in the first scf calculations (i.e. scf-fit). I should use to get special q point > > 0.6666667 0.0 0.0 >as a the subsets of the scf-fit ???? Is there any definite rule except applying a trial and error method like 4 4 1, 6 6 1, 9 9 1, 38 38 1 etc. etc. ???? Your kind help will be greatly appreciated. Regards, Amit
On 1/29/07, Malgorzata Wierzbowska <wierzbom at ts.infn.it> wrote: > > On Sun, 28 Jan 2007, Amit Kumar wrote: > > > > Respected Users, > > > > I'm getting following error in new version of pwscf code to calculate > > electron phonon coupling. > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > from elphsum : error # 1 > > q is not a vector in the dense grid > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > The above error and the question has been answered on pw-forum. > The phonon grid q and the k-mesh for phonon calc. should be > the subsets of the dense k-grid in the first scf calculations > (i.e. scf-fit). > > Gosia > > > > when I'm using only one special q point > > > > 0.6666667 0.0 0.0 > > > > ( Can anyone tell me is the above co-ordinates correct for Graphite > > K-POINT???? ) > > > > There is no error if I use the old version's scf nscf phonon nscf elec > > phonon method > > instead of using new version's la2F=.true. procedure with automatic > k-point. > > > > How to get rid of this error in the new version???? > > Your kind help will be greatly appreciated. > > > > Regards > > Amit > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20070129/2f4ba92f/attachment.htm
