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.
Best Kinds
Vahid
LDA+U for phonon and electron-phonon calculations [SOLVED]
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Please have a look at ~abinit/doc/config/build-config.ac in the source package for detailed and up-to-date information about the configuration of Abinit 8 builds.
For a video explanation on how to build Abinit 7.x for Linux, please go to: http://www.youtube.com/watch?v=DppLQ-KQA68.
IMPORTANT: when an answer solves your problem, please check the little green V-like button on its upper-right corner to accept it.
-
va.hosseini
- Posts: 1
- Joined: Sat Mar 23, 2019 10:04 pm
Re: LDA+U for phonon and electron-phonon calculations [SOLVED]
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.
good night, and good luck.
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium