[Wien] LDA x PBE for optimization

[tran at theochem.tuwien.ac.at]

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 
> 
>