The present status of the phonon code is written at the beginning of the PH/phonon.f90 file:
! ... Presently implemented: ! ... dynamical matrix (q/=0) NC [4], US [4], PAW [4] ! ... dynamical matrix (q=0) NC [5], US [5], PAW [4] ! ... dielectric constant NC [5], US [5], PAW [3] ! ... born effective charges NC [5], US [5], PAW [3] ! ... polarizability (iu) NC [2], US [2] ! ... electron-phonon NC [3], US [3] ! ... electro-optic NC [1] ! ... raman tensor NC [1] ! ! NC = norm conserving pseudopotentials ! US = ultrasoft pseudopotentials ! PAW = projector augmented-wave ! [1] LDA, ! [2] [1] + GGA, ! [3] [2] + LSDA/sGGA, ! [4] [3] + Spin-orbit/nonmagnetic, ! [5] [4] + Spin-orbit/magnetic (experimental when available) ! Not implemented in ph.x: ! [6] [5] + constraints on the magnetization ! [7] [6] + Hubbard U ! [8] [7] + Hybrid functionals ! [9] ? + External Electric field HTH, Andrea On Tue, 2011-06-14 at 09:45 +0200, Stefano Baroni wrote: > 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 > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
