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

[Rafael Dias Menezes]

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?
thanks,

Rafael Dias Menezes








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