[Pw_forum] Problem in using GGA+U for the PbSe Calculation

Emine Kucukbenli kucukben at sissa.it
Sun Jul 1 17:43:53 CEST 2012


Hi all,
just to update the thread,
I have checked Meghdad's pseudopotentials and one of them (Pb) was  
manually edited to have a different element name (P), probably "b" got  
deleted at some point by accident, P was not in the Hubbard U lists,  
so the code would still complain that "pseudo is not inserted yet"  
(and a good thing that it actually did otherwise it would be a garbage  
in garbage out situation.)
So the code is working, all is ok :)
ciao
emine




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