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

Paolo Giannozzi giannozz at democritos.it
Sun Nov 23 22:04:40 CET 2008

On Nov 22, 2008, at 23:06 , Rafael Dias Menezes wrote:

> I'm doing some tests with the TPSS (Tao-Perdew-Staroverov-Scuseria)  
> meta-GGA for silicon pseudo potential available in quantum-espresso  
> web site (http://www.quantum-espresso.org/pseudo/1.3/UPF/Si.tpss- 
> mt.UPF) [...] I got this error message [...]:
>      from rdiaghg : error #        16

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  

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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