Re: error message from sortat

[Alex Ankudinov <alex@leonardo.phys.washington.edu>]

Hello FEFF Users,

On Thu, 9 May 2002, Bruce Ravel wrote:

>   I am using atoms2.5 to generate the Feff.inp of NaCl.  Feff800 stops
>   on an error in sortat:
>     "the first atom in xrat is not the central atom"
>   where am I wrong?

I could not reproduce this bug on my machine. Since Bruce did not
send the 'geom.dat' file, I changed to *NOGEOM in feff.inp. The code
ran to competion without error messages.

Let me know if *NOGEOM fixes your problem. Otherwise to further
comment on this problem I will need geom.dat file. Also
on what platform did this bug appear?

> 
> I have a vague memory of this, but don't quite remember the details.
> Is it a version problem?  Should this user upgrade to a more recent
> release of feff?

For polarization dependent calculations feff8.1 better. The best
choice would be feff8.2 but it not ready for release yet.

Best wishes
Alex Ankudinov