[Pw_forum] problem with TPSS (Tao-Perdew-Staroverov-Scuseria) meta-GGA for silicon

Rafael Dias Menezes rdmeneze at yahoo.com.br
Thu Nov 27 15:44:55 CET 2008

On Nov 23, 2008 at 22:04 , Paolo Giannozzi wrote:

>TPSS is quite nasty from a numerical point of view. Try to use lapack  
>from sources instead of optimized libraries. On my Macintosh I get 
>this problem when testing tests/metaGGA.in with atlas loaded; 
>it disappears if I link lapack instead.

Thank you, Paolo for the trick.

Really this error disappear but the calculation to silicon atom in a big box don't converge. I did 100 interactions and the convergency isn't reach.

Can someone get me a direction in this simple calculus? Maybe I'm missing  the setup of some input variable do pwscf.

Rafael Dias

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