Can we use DDB to calculate phonons when using PAW and GGA+U

Phonons, DFPT, electron-phonon, electric-field response, mechanical response…

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yjzhou
Posts: 5
Joined: Sun Jan 01, 2012 7:32 pm

Can we use DDB to calculate phonons when using PAW and GGA+U

Post by yjzhou » Sun Jan 01, 2012 7:40 pm

Dear all,
I'm relatively new to abinit. I find that abinit is quite convenient when computing the phonon structure by means of DDB. But I want to calculate some materials which need DFT+U. Is DDB method still working in this case? In other words, is the PAW potential I need the only issue here?

Thanks and happy new year,
Yuanjun

mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: Can we use DDB to calculate phonons when using PAW and G

Post by mverstra » Thu May 24, 2012 2:53 pm

For the moment, almost everything in PAW + phonons is working, but my results for PAW+U and phonons look quite bad, so I would say no, not yet, but soon (Summer 2012)
Matthieu Verstraete
University of Liege, Belgium

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