[Wien] phonon calculation

[Евгения Каблиман]

Fisrt you have to relax your structure until you have no forces on all your
atoms. Then you create the displacements and perform scf calculations
without minimization.

2011/8/31 Yundi Quan <quanyundi at gmail.com>

> Hi, When doing phonon calculation, do I have to do structure minimization
> first?
>
> Yundi
>
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-- 
Evgeniya Kabliman.
Insitute of Materials Chemistry         Vienna University of Technology
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
Tel: +43 1 58801 15674        Fax: +43 1 58801 15698
evgeniya at theochem.tuwien.ac.at          http://www.imc.tuwien.ac.at
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