[ase-users] atomic numbers outside the physical range

[Jens Jørgen Mortensen]

On 03/01/2017 01:59 PM, Noam Bernstein wrote:
>> On Mar 1, 2017, at 4:05 AM, Jens Jørgen Mortensen <jensj at fysik.dtu.dk 
>> <mailto:jensj at fysik.dtu.dk>> wrote:
>>>
>>
>> Good question - I don't know.  Can xyz files have atomic numbers 
>> instead of symbols?  What file formats do you use for your 
>> calculations with Z=300 at the moment?
>>
>
> I use extxyz, which can.  Is the use of a the short symbol of a real 
> element for the species in xyz anything other than a convention anyway?

Yes.

Thanks for your input.  I'll try to write an "ASE enhancement proposal" 
describing what this could look like.  It will take me a couple of weeks 
as vacation is coming up for me.

Jens Jørgen

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