The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <xavier.gonze@uclouvain.be>]

Dear Shelleny,

On 15 Jan 2010, at 07:33, lanqingxu@fjnu.edu.cn wrote:

> Dear abinit users,
>    I'm following the tutor of response functions RF1 to calculate  
> phonons at Gamma point and successfully finished it. But when I  
> changed the material from AlAs to GeS and modified corresponding  
> structural related items, I got the following warnings,
>
>  chkph3 : WARNING -
>   The dynamical matrix was incomplete : phonon frequencies may be  
> wrong ...
>
> Could that be a serious warning or not? Shall I trust the  
> calaulations and outputs or not?
> I used GeS  B16 structure, it has 8 atoms  in the primitive  
> cell( the primitive cell is also the same as conventional cell). And  
> I use rprim
>    1 0 0
>    0 1 0
>    0 0 1
> because it is orthorhombic. I just cpoied the input file from the  
> tutor and changed the structural items. I'd also done it for the  
> elastic constant calculation using DFPT method. The same warning  
> message appeared.

Symmetries are different in AlAs and GeS. So, as mentioned in the  
different
input files, rfdir (and also rfatom) might have to be changed.
Please, send your input file next time.

X
> Any response will be appreciated.
>
> Thank you very much!
>
> Bests,
>
> shelleny