[ase-users] atomic numbers outside the physical range

[Jens Jørgen Mortensen]

On 03/01/2017 04:20 PM, Jens Jørgen Mortensen wrote:
> 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.

Here is one possible solution:

     https://wiki.fysik.dtu.dk/ase/development/proposals/labels.html

Please read it a couple of times and then we can continue the discussion 
to see if we can find a solution that works for all/most of us.

Jens Jørgen

> Jens Jørgen
>
>>
>> Noam
>>
>>
>> ____________
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>> *U.S. NAVAL*
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>> LABORATORY
>> Noam Bernstein, Ph.D.
>> Center for Materials Physics and Technology
>> U.S. Naval Research Laboratory
>> T +1 202 404 8628  F +1 202 404 7546
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>>
>