[ase-users] increasing the precision of lattice vectors

[Dahvyd Wing]

Thank you Jens for fixing this! I just updated ASE and it works perfectly.
Sincerely,
Dahvyd

On Mon, Aug 22, 2016 at 1:11 PM, Jens Jørgen Mortensen <jensj at fysik.dtu.dk>
wrote:

> On 08/18/2016 04:19 PM, Jens Jørgen Mortensen wrote:
>
> On 08/17/2016 09:49 AM, Dahvyd Wing via ase-users wrote:
>
> 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!
>
>
> I comes from this file in ASE's source code:
>
>     https://gitlab.com/ase/ase/blob/master/ase/spacegroup/
> spacegroup.dat#L4295
>
> I've added an issue for this bug:
>
>     https://gitlab.com/ase/ase/issues/41
>
>
> Should be fixed now.
>
> Thank you for finding this!
>
> Jens Jørgen
>
>
> Jens Jørgen
>
>
> 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
>>
>>
>> _______________________________________________
>> ase-users mailing listase-users at listserv.fysik.dtu.dkhttps://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>> _______________________________________________
> ase-users mailing listase-users at listserv.fysik.dtu.dkhttps://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20160822/e54b09b7/attachment.html>