Dear Jiawei, The DFPT+U implementation is not yet public. I have recently ported the code in the last version, I am optimizing a couple of routines to calculate the second derivatives of the occupation matrices, which is a rather heavy calculation when using ultrasoft pseudos. In a couple of months it should be available. Best, Andrea
> > ---------- Forwarded message ---------- > From: Jiawei Zhou (???) <zhoujw20 at gmail.com> > Date: Mon, Apr 7, 2014 at 4:54 PM > Subject: [Pw_forum] Question about GGA+U in DFPT > To: pw_forum <pw_forum at pwscf.org> > Cc: Jenny Wang <jy_wang at mit.edu>, ?? <yangyuan1985 at gmail.com> > > > Dear all, > > I was planning to use ph.x to calculate the phonon dispersion for some transition metal oxide within GGA+U, following the work in a paper (A. Floris et al., Vibrational properties of MnO and NiO from DFT + U-based density functional perturbation theory, PRB, 84 (2011)), which has developed GGA+U for DFPT and implemented for two materials MnO and NiO, and also mentioned that the extension is implemented in the phonon package. However I found the manual for ph.x says: > > "The main code ph.x can be used whenever PWscf can be used, with the exceptions of > DFT+U, nonlocal VdW and hybrid functionals" > > So I am confused about whether or not the current phonon package can do a GGA+U calculation? If not, is LDA+U available using ph.x for the phonon dispersion? Or is that part still under development? Thanks so much for your help! > > Best, > > Jiawei > Massachusetts Institute of Technology > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140411/ce8e9547/attachment.html
