[Pw_forum] Phonon calculation of magnetic system

Stefano Baroni baroni at sissa.it
Tue Jun 14 09:45:52 CEST 2011

Sounds like a weird question: "is it necessary to be more accurate, rather than less?"
DFPT in magnetic systems has been implemented by A. Dal Corso including standard LSDA/GGA and spin-orbit interactions.
I've heard somebody has been working on DFPT+U, but I am not sure of the status of the project
This being said, you better answer your question, when and where you can: just do a few sample calculations including and excluding magnetic interactions and judge by yourself what is best ...
Stefano B

On Jun 13, 2011, at 11:41 AM, mayank gupta wrote:

> Dear Users
> Is it necessary to include magnetic interaction (spin) and Hubbard
> term for phonon calculation of a magnetic system.
> Thanks
> Mayank
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Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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