[Pw_forum] "Wrong atomic coordinates" message

[Nicola Marzari]

Dear Roberto,


it's *just* been discussed today on the mailing list. Alternatively,
google it, and you'll find

   ! ... Test that atoms do not overlap
   !
   IF ( .NOT. ( lchk_tauxk( nat, tau, bg ) ) ) &
      CALL errore( 'setup', 'Wrong atomic coordinates ', 1 )

We are all happy to help, but it's truly a matter of courtesy trying to
avoid using the bandwidth and attention of everyone. Maybe you have
discovered an important bug, but then say so (i.e. that the atoms do not
overlap).

				nicola


PS:  as a second matter of courtesy, an academic/research/professional 
signature is asked for in our postings. I believe everyone that
subscribes to the mailing  list now receives this alert - let us know
if you didn't receive it, and we'll fix it


> With this input, I'm getting the following error message:
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from setup : error #         1
>      Wrong atomic coordinates
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> What's going on?
> 
> Regards,
> 
> Roberto

-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu