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 pens?e - 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
