[ase-users] increasing the precision of lattice vectors

[Dahvyd Wing]

Hi All,

Here's the script that I'm using. You can see that the precision for the
lattice vectors is only 1e-9 in the generated vasp input file. Thanks for
looking into this!

Best,
Dahvyd

On Tue, Aug 16, 2016 at 4:37 PM, Jens Jørgen Mortensen <jensj at fysik.dtu.dk>
wrote:

> On 08/14/2016 10:30 AM, Dahvyd Wing via ase-users wrote:
>
> Hi,
>
> I am using the spacegroup module to generate geometries for my input
> files. I'm using Paratec, which in my particular calculation requires a
> very high (~1e-12) precision in the lattice vectors and atomic coordinates.
> How can I increase the precision of the automatically generated vectors in
> ASE?
>
>
> Good question.  We would have to track down where the inaccuracies come
> from.  Can you show us a small script that produces something with too
> little precision?
>
> Jens Jørgen
>
>
> Thanks,
> Dahvyd
>
>
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>
>
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