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

Rafael Dias Menezes rdmeneze at yahoo.com.br
Sat Nov 22 23:06:11 CET 2008

Hi people, 

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). 

My current test is perform the self convergency cicle in a single isolated silicon atom in a big box. In this test the energy con't converge and I got this error message : 

     task #         0
     from rdiaghg : error #        16
     info =/= 0

If I change the pseudo potential the calculations converge, like is espected.

Can someone help me with this little problem?

Rafael Dias Menezes

      Veja quais são os assuntos do momento no Yahoo! +Buscados

More information about the users mailing list