[Wien] BerryPI error

[Oleg Rubel]

Hello Mostefa,

I am glad the code finally worked for your installation.

I would suggest to try BiCoO3 first without the spin polarization. The spin polarization is presently not captured in BerryPI. Could you please expand on why do you need SP?

I never used DFT+U, so I cannot make a comment at the moment. Let me take a look.

Thank you
Oleg

>>> On 1/6/2013 at 12:48 PM, in message
<1357494529.9587.YahooMailNeo at web172102.mail.ir2.yahoo.com>, mostefa djermouni
<djermouni_mostefa at yahoo.fr> wrote:
> Dear Oleg Rubel,
> 
> Thanks for your interesting, I have worked with BerryPI-code and I tried the 
> tutorials.
> 
> I have tried to calculate the polarisation of BiCoO3 in Tetragonal-AFM-C-type 
> but I think the spin polarization is didn't take into account with this 
> BerryPI-code, what shall I do in this case? And How can I calculate with 
> DFT+U ?
> 
> Thank you very much for your kind cooperation.
> 
> 
>  
> -------------------------------------------------------
> Mostefa DJERMOUNI
> Modeling and Simulation in Materials Science Laboratory
> University of Sidi Bel-Abbes
> 22000 Sidi Bel-Abbes, Algeria
> Tel: +213 795 626 105
> -------------------------------------------------------