Whatever Suza says, the code will be public in a couple of months. It includes also the J0 term in the phonons. Best, Andrea
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 (???) <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 >> -- 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
