[Wien] LDA x PBE for optimization

[Luis Ogando]

Dear Prof. Tran,

   Thank you very much !
   All the best,
                 Luis


2016-01-25 15:31 GMT-02:00 <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
>>
>>
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