[Pw_forum] bond length

[Matteo Cococcioni]

Dear Alwaleed

with the little information you provide it's difficult to give you an 
answer.
probably one of the relaxation algorithms in the pwscf code is what you 
need.
whether or not you need a relaxation of ions only or of the unit cell as 
well
depends on your system and how much you already know about it.

please include your affiliation in your posts.

Matteo



Alwaleed Adllan wrote:
>
>
> Dear all
>
> I want to calculate the bond length of some material
> how can I do that I try example03
> but the output not clear or may be
> I didn't understand it i need help
>
> thanks for all
>
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Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
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