The ABINIT Users Mailing List ( CLOSED )

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

Dear Ganesh,

ABINIT should have been able to find the rock-salt space group.
So, there is something to fix in the symmetry recognition.

On 22 Oct 2007, at 18:11, PGanesh wrote:

> No, I am not using "chkprim" in my input.  The primitive unit cell  
> should have 10 atoms, and I have 10 atoms in the rock-salt  
> pattern.  there is no warning in the output file.
>
> Michel Côté:  "If you want to simulate the Fm-3m structure, you  
> will have to input the cubic cell."
>
> Just for my own clarification, you probably mean that I should use  
> an rprim as:
>
> rprim:  -0.5 0.5 0.5
>             0.5 -0.5 0.5
>             0.5 0.5 -0.5

This will give body centered, not face centered.

> and choose a single value for "acell", right? I will try that.

If you want Fm-3m, you should use
rprim 0.0 0.5 0.5
          0.5 0.0 0.5
          0.5 0.5 0.0

Good luck,
Xavier