LDA+U for phonon and electron-phonon calculations  [SOLVED]

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va.hosseini
Posts: 1
Joined: Sat Mar 23, 2019 10:04 pm

LDA+U for phonon and electron-phonon calculations

Post by va.hosseini » Sat Mar 23, 2019 10:18 pm

Hello all
This is Vahid. I am a new user in abinit code.
Recently I have became awarded that LDA+U for phonon calculation is implemented in quantum espresso. The Hubbard parameter U is really essential and needed in my calculations.
However, the electron-phonon coupling is not implemented yet in quantum espresso.

Now I am starting my calculations with abinit code.
Can anyone guide me that, is it possible to calculate electron-phonon coupling with LDA+U in the abinit code or not?

any help would be appreciated.

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Vahid

mverstra
Posts: 645
Joined: Wed Aug 19, 2009 12:01 pm

Re: LDA+U for phonon and electron-phonon calculations  [SOLVED]

Post by mverstra » Tue Mar 26, 2019 5:52 pm

In principle everything works, in practice no one has tested it. If you do so and have feedback, please write me with your experience. After the abinit calculations, the anaddb runs do not care about the content of the Hamiltonian, so PAW, LDA+U etc... do not matter any more.

good night, and good luck.
Matthieu Verstraete
University of Liege, Belgium

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