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DFPT with DFT+U
Posted: Tue Jul 03, 2012 8:04 pm
by yjzhou
Hi all,
Is it possible to do phonon dispersion calculations with DFPT in the regime of DFT+U in the current version of ABINIT?
Thanks,
Yuanjun
Re: DFPT with DFT+U
Posted: Wed Jul 04, 2012 8:37 am
by ilukacevic
Hi!
i think that it is still not possible to do that (or, developers, am I wrong?). But you have it in QE package for certain pseudopotentials.
Igor L.
Re: DFPT with DFT+U
Posted: Mon Jul 09, 2012 8:23 pm
by yjzhou
Hi Igor,
As far as I know QE cannot do this using PAW potentials. But it seems that there is no requirement on PAW potential when applying DFT+U
in QE. Am I right?
Yuanjun
ilukacevic wrote:Hi!
i think that it is still not possible to do that (or, developers, am I wrong?). But you have it in QE package for certain pseudopotentials.
Igor L.
Re: DFPT with DFT+U
Posted: Tue Jul 10, 2012 7:19 am
by ilukacevic
Yes, you are. But I'm not 100% sure of this, since I don't use QE.
Igor