Dear Paolo and Nguyen, Just curious, I am wondering if this is a good PP, because PBE-PPs usually over-estimate lattice constants.
-- Jones Wan On Tue, Feb 17, 2009 at 10:32 PM, Nguyen Ngoc Ha <nguyenhalvt at yahoo.com> wrote: > Dear Paolo, > Thanks for your kindness. I'v just created a new PBE-PP from your input then > tested to calculate lattice parameters of MgO (cubic), k-points = 6x6x6, > Ecut = 25 ryd; here are results: > > Using PBE-PP: a = 4.144 angstroms > Using PBE-PP (modiffied from PW91-PP): a = 4.180 angstroms > Experimental data: a = 4.211 angstroms > > Best Regards, > Nguyen, Ngoc Ha > Hanoi National University of Education > Faculty of Chemistry > Department of Physical Chemistry > Tel: Office: 04/8330842 > Home: 04/7891674 > Mobile: 0989133436 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
