[Wien] phonon calculation

[Yundi Quan]

By relaxing structure, do you mean internal structure or the crystal
structure or both?

Yundi

2011/8/31 Евгения Каблиман <evgeniya at theochem.tuwien.ac.at>

> 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
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
>
> --
> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110831/ec5bef93/attachment.htm>