Dear Wien2k community,

   I am working with III-V semiconductors (bulks and some
combinations/heterostructures of their different compounds).
   I have noticed that sometimes LDA is better than PBE for convergence in
the structural optimizations (in other words, convergence is easier with
LDA).
   I would like to know if there is a kind of "general tendency" for III-V
semiconductors or it will depend on the atomic species (or anything else) ?
   All the best,
                   Luis
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to