[Pw_forum] Question about GGA+U in DFPT
Jiawei Zhou (周嘉炜)
zhoujw20 at gmail.com
Mon Apr 7 16:54:13 CEST 2014
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!
Massachusetts Institute of Technology
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