Since LDA does not require the derivatives of the electron density, maybe this leads to more stable and smoother SCF/optimization.
On Mon, 25 Jan 2016, Luis Ogando wrote:
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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