[ase-users] increasing the precision of lattice vectors

[Jens Jørgen Mortensen]

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 <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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