[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
> 
> BHABHA ATOMIC RESEARCH CENTER
> MUMBAI, INDIA
> Office:  022-25595606
> Home: 9920397437 / 9869834437
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110614/5b0d4937/attachment.htm 


More information about the Pw_forum mailing list