[Pw_forum] Question about GGA+U in DFPT
suza.rri at gmail.com
Fri Apr 11 14:24:20 CEST 2014
Unfortunately, DFPT+U is not in public domain since 2009.
You may try ABINIT for DFPT+U, if you like.
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.
> > ---------- 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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