Dear Jiawei, Unfortunately, DFPT+U is not in public domain since 2009. You may try ABINIT for DFPT+U, if you like.
Best, Suza On Fri, Apr 11, 2014 at 10:41 AM, Andrea Floris <an.floris at gmail.com> wrote: > 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 > > > > > _______________________________________________ > 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/20140411/47b90086/attachment.html
