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
DFPT with DFT+U
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ilukacevic
- Posts: 271
- Joined: Sat Jan 16, 2010 12:05 pm
- Location: Dept. of Physics, University J. J. Strossmayer, Osijek, Croatia
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Re: DFPT with DFT+U
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.
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
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
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.
-
ilukacevic
- Posts: 271
- Joined: Sat Jan 16, 2010 12:05 pm
- Location: Dept. of Physics, University J. J. Strossmayer, Osijek, Croatia
- Contact:
Re: DFPT with DFT+U
Yes, you are. But I'm not 100% sure of this, since I don't use QE.
Igor
Igor