[Pw_forum] phonons by LDA+U

[Matteo Cococcioni]

Dear Ezad,

yes, the extension of LDA+U to the phonon code is not ready yet.
as far as I understand you have relaxed the structure with LDA+U, but 
that structure won't be stable in LDA. That's why the phonon code is 
giving you meaningless results.

Matteo


Henning Glawe wrote:
> On Wed, Apr 02, 2008 at 10:09:40AM +0000, Ezad Shojaee wrote:
>   
>> I have performed an LDA+U calculation for my case, seems to be OK(with a noticable improvement in the band gap). But when i tried to perform phonon calculation, it converged to meaningless figures(containing a lot of minus ones) that are not comparable to the LDA. The structure is relatively relaxed due to the forces and stresses(that should be reasonable, as I have used U_Progection_type=atomic)
>> Is there anything i should concern?
>> sorry for the basic question!
>>     
>
> AFAIK there is no support for LDA+U in the phonon code.
>
>
>   

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