[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.
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