[Pw_forum] Wrong effective charges in AFM insulator using "zue"

[Andrea Dal Corso]

On Wed, 2011-01-19 at 10:19 +0100, S. K. S. wrote:
> 
>   Dear Prof. Andrea Dal Corso, 
> 
>   Thanks a lot for your helpful reply. 
> 
>   I have further question, what one should do if the ground state is 
>   Ferromagnetic  (FM) INSULATOR ? Is there any way ? 
> 
If the AFM state can be stabilized by symmetry, starting with opposite
starting magnetizations, then the phonon code should work. If you need a
constraint to stabilize the AFM ground state, then presently you cannot
do a phonon calculation.  

HTH,

Andrea




> Andrea wrote:
> The phonon with LSDA + constraint is not programmed. So it will not
> work. If the AFM insulator is the ground state then you should obtain
> it
> with noncolin=.true. without constraint. In this case ph.x at gamma
> should work and you should get the correct effective charges. If not
> please provide the complete input.
> *************************************************************************************
> 
> regards,
> Saha SK
> JNCASR
> Bangalore 560012
> 
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
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