[Wien] LDA x PBE for optimization

Luis Ogando lcodacal at gmail.com
Mon Jan 25 17:46:02 CET 2016


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
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