[Pw_forum] vc-relax, GGA

Guda Karthik karthik.guda at gmail.com
Tue Aug 24 18:57:17 CEST 2010

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.


On Tue, Aug 24, 2010 at 12:35 PM, Álvaro 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
> Niterói-Rio de Janeiro-Brasil
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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Karthik Guda
Graduate Student
Materials Engineering
Purdue University
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