[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?
thanks,
Rafael Dias Menezes
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