[Pw_forum] Question about GGA+U in DFPT

Andrea Floris an.floris at gmail.com
Fri Apr 11 14:58:02 CEST 2014

Whatever Suza says, the code will be public in a couple of months.
It includes also the J0 term in the phonons.

On Fri, Apr 11, 2014 at 9:41 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 (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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 Dr Andrea Floris
 Research Associate
 King's College London
 Strand, London WC2R 2LS
 United Kingdom
 Phone: +44 (0) 207 848 2064
 Fax    : +44 (0) 207 848 2420
 Location:  Strand Building, 4th floor, Room 4.02
 Emails: andrea.floris at kcl.ac.uk, an.floris at gmail.com

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