are you doing a spin-polarized calculation? Because usually in spin polarized cal. the code uses 2 k-pts....one for spin up and one for spin down.
Prasenjit. 2008/7/23 Padmaja Patnaik <padmaja_patnaik at yahoo.co.uk>: > Dear All > > While performing the scf calculations for a super cell i am using k-points > as Gamma. So the expected output file should reflect : > > number of k points= 1 > cart. coord. in units 2pi/a_0 > k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 > > > But in the calculations for 128 atoms supercell, with an > impurity or vacancy is giving the following lines in oputput file: > > > number of k points= 2 > cart. coord. in units 2pi/a_0 > k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 > k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 > > > Can anyone plese suggest why is it so? > > Regards > Padmaja > > > > ------------------------------ > Not happy with your email address? > Get the one you really want <http://uk.docs.yahoo.com/ymail/new.html> - > millions of new email addresses available now at > Yahoo!<http://uk.docs.yahoo.com/ymail/new.html> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- PRASENJIT GHOSH, POST-DOC, ROOM NO: 265, MAIN BUILDING, CM SECTION, ICTP, STRADA COSTERIA 11, TRIESTE, 34104, ITALY PHONE: +39 040 2240 369 (O) +39 3807528672 (M) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080723/91fad3a7/attachment.htm
