The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Kim Allen,

On 28 Mar 2007, at 03:33, Kim Allen wrote:

> Dear abinit user:
>
> Is the parameter spgroup only determined by such parameters as  
> rprim, ntypat, natom, typat and xred?

Yes

> I have given these parameters correctly in the input file, but the  
> number of the space group in the output file isn't consitent with  
> the XRD result. What's wrong with me?
A least you should send your input file. This does not guarantee that  
somebody will have a look
at your problem, but without it, it is sure nobody can !

> How to construct a complicated compound? Which parameters should be  
> given? Could someone give some advice?
>
> Thanks!
>
> Kim Allen