[ase-users] increasing the precision of lattice vectors

[Jens Jørgen Mortensen]

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

Jens Jørgen

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