[XtalOpt-devel] problems reading in POSCARs

[David Lonie]

Hi Sven,

On Fri, Apr 22, 2011 at 6:32 PM, Rudin, Sven P <srudin at lanl.gov> wrote:
> I'm really happy you are making your code available! Installing it and getting started was remarkably easy.

We're glad you like it!

> The only issue I have (so far) is that I can not load in a structure file to seed a run. The message is simply that there were problems loading the (POSCAR) file. Any help would be appreciated (and make the code even ore useful for us here).

I've just tested seeding a POSCAR with the latest release and did not
have any issues. My guess is that there is not a POTCAR in the same
directory as the POSCAR. Avogadro needs the POTCAR to be able to
identify the atoms (this has changed in VASP 5.x, but we still require
the POTCAR at the moment).

Let me know if adding a POTCAR to the directory fixes your issue.

Dave