[Pw_forum] Question about GGA+U in DFPT

Andrea Floris an.floris at gmail.com
Fri Apr 11 10:41:01 CEST 2014

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.

> ---------- Forwarded message ----------
> From: Jiawei Zhou (周嘉炜) <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>, 杨远 <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
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