PAW+NLO?

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

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brahimlag
Posts: 3
Joined: Tue Jan 11, 2011 7:31 pm

PAW+NLO?

Post by brahimlag » Fri Jan 27, 2017 8:01 pm

Hello devlopers and users
I just want to know if it possible to use DFPT with PAW for the calculation of the nonlinear properties (the implementation was done or not yet)? If it is yes which value for the optdrive variable (2n + 1 theorem) we can use?
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ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: PAW+NLO?

Post by ebousquet » Thu Feb 09, 2017 10:19 am

Dear brahimlag,
The NLO DFPT+PAW is under development right now and is not yet ready for production.
Best wishes,
Eric
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brahimlag
Posts: 3
Joined: Tue Jan 11, 2011 7:31 pm

Re: PAW+NLO?

Post by brahimlag » Mon Feb 13, 2017 3:03 pm

Thanks
I am witting
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