[Pw_forum] LSDA+U bandstructure

[Giuseppe Mattioli]

have you switched on the U correction?

    lda_plus_u=.true.

I can understand that you don't want to show the whole of your input file, but 
such a choice makes useful suggestions very unlikely to come...

Giuseppe

On Thursday 28 May 2009 10:35:54 Ali Tavana wrote:
> Dear Gabriele,
>
> Yes, I had a starting magnetization but it suppressed after some
> iterations. The U is about 6 eV, and my compound is a high Tc cuprate.
>
> The difference between non-spin and spin input files is:
>
>  nspin=2,
>  starting_magnetization(1)=1
>  Hubbard_U(1)=5.578
>
> And about the phonons, I know one can calculate the phonons with LSDA in QE
> but in fact I was meaning the e-ph interaction, which seems is not
> implemented yet neither within LSDA or LSDA+U methods.
>
>
>
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   Giuseppe Mattioli                            
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