[Pw_forum] "Wrong atomic coordinates" message
Nicola Marzari
marzari at MIT.EDU
Thu Sep 13 05:14:33 CEST 2007
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
--
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Prof Nicola Marzari Department of Materials Science and Engineering
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