forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Isn't the dynamical matrix calculated from the interatomic force constant?

From: yunhee.chang@kriss.re.kr
To: forum@abinit.org
Subject: Isn't the dynamical matrix calculated from the interatomic force constant?
Date: Thu, 22 Jun 2006 08:46:57 +0200

Dear Abinit users,

From the reference of phonon dispersion relation using Ab inito calculation,
the dynamical matrix is calculted from interatomic force constant
D(q)=C(q)/(MiMu)**(1/2).

Then in tutorial, we calculate the dynamical matrix first (tutorial
trf2_1.in),
and that using ifcflag, we calculate the interatomic force constant again.
(tutorial trf2_4.in)
I'm confusing these algorithms.

Would you give me any comments?

Best regards,
Yunhee Chang

Isn't the dynamical matrix calculated from the interatomic force constant?, yunhee . chang, 06/22/2006
- Re: [abinit-forum] Isn't the dynamical matrix calculated from the interatomic force constant?, Xavier Gonze, 06/22/2006