On Fri, 2010-06-04 at 11:08 +0530, sonu kumar wrote: > Dear all QE users, > > Is it possible to do phonon calculations including the non-collinear > magnetism using Quantum Espresso code ? >
What is implemented in PH is written at the beginning of the PH/phonon.f90 routine and will be updated when new features will be implemented. ! ... 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 [4] ! ... born effective charges NC [5], US [5], PAW [4] ! ... polarizability (iu) NC [2], US [2] ! ... elctron-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 Noncollinear at gamma point should work. Spin/orbit nonmagnetic should work at gamma and finite q. Noncollinear magnetic at finite q is still experimental and there might be cases in which it is not working. The phonon interpolation (matdyn in particular) is not yet implemented in this case. HTH Andrea > Any suggestion would be helpful. > > > With Regards, > Sonu Kumar > > Phd Student > Physics Department > Indian Institute of Technology > Delhi-110016, India > web:-http://www.iitd.ac.in/ > _______________________________________________ > 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 Beirut 2/4 Fax. 0039-040-3787528 34151 Trieste (Italy) e-mail: dalcorso at sissa.it
