[Pw_forum] Which subroutine is related to the atomic displacement in DFPT

[GAO Zhe]

Do you mean the displacement modes in DFPT, as:
     Atomic displacements:
     "There are",  i3, "irreducible representations"
May the code mode_group.f90 be able to give you some idea~


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 

At 2012-01-13 00:20:57,"Caloma Trumica" <spmmal at gmail.com> wrote:
Hi Professor,

Can you comment on this thread.

Question again, how to induce the perturbation in PWSCF?

Many Thanks.


On Thu, Jan 12, 2012 at 10:06 AM, Lorenzo Paulatto <Lorenzo.Paulatto at impmc.upmc.fr> wrote:
On Thu, 12 Jan 2012 15:47:06 +0100, Caloma Trumica <spmmal at gmail.com>
wrote:

> Isn't it either by atomic displacement or electric field?


It's done by density functional perturbation theory (DFPT). If you have
never heard it before, you can start with these slides by Stefano baroni
(http://stefano.baroni.me/presentations_files/lecture-ictp-Jan2011.pdf)
and/or from chapter 19.3 in R.M. Martin's book (Electronic Structure,
2004) and follow the references to go in depth.

bests

--
Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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