GGA results tend to overestimate the lattice parameters where as LDA results tend to underestimate the lattice parameters. Check how much is the error% in your DFT calculations.
regards, On Tue, Aug 24, 2010 at 12:35 PM, ?lvaro Alves <asafis at yahoo.com.br> wrote: > Hello PWscf users. I optimize a triclinic cell using the vc-relax, GGA > functional. My expectation was that all values of the calculated > parameters were slightly higher than the respective experimental values. But, > the angle alpha showed a value slightly lower. The experimental value is > in degree, 103.32, the calculated value is 102.6. There is some > inconsistency in this result? > > Sincerely, > A. S. Santos > Univesidade Federal Fluminense > Niter?i-Rio de Janeiro-Brasil > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/c2e706b0/attachment.htm
