[ase-users] Creating CZTS stucture using spacegroup.crystal

[Jens Jørgen Mortensen]

On 02/12/2016 02:04 PM, Alexander Hupfer wrote:
> So the CIF file does not specify which sites are occupied by what?
>
> I also tried to read the CIF file [1] with ase, which fails with error:
>
> ‘ase/io/cif.py in unread_line(fileobj)
> ...
> UnsupportedOperation: can't do nonzero cur-relative seeks'

Are you using Python 3?

Jens Jørgen

>
> [1] http://rruff.geo.arizona.edu/AMS/CIF_text_files/06420_cif.txt
>
> On 12 February 2016 at 13:54:51, Niels Bendtsen Halck (ntben at dtu.dk 
> <mailto:ntben at dtu.dk>) wrote:
>
>> You can easily make the structure but without knowing how the Cu and 
>> Zn are distributed you must do some test with your favorite 
>> calculator or guess.
>>
>> What I would do is delete either the Cu or the Zn and then replace 
>> the Cu/Zn that you have too many after you have created your bulk 
>> structure.
>>
>> Sincerely
>> Niels Bendtsen Halck
>> Postdoc
>> DTU Energy
>> Bygning 309
>> 2800 Kgs. Lyngby
>> ntben at dtu.dk
>> ________________________________________
>> Fra: ase-users-bounces at listserv.fysik.dtu.dk 
>> [ase-users-bounces at listserv.fysik.dtu.dk] p&#229; vegne af Alexander 
>> Hupfer [sonium at gmail.com]
>> Sendt: 12. februar 2016 13:28
>> Til: ase-users at listserv.fysik.dtu.dk
>> Emne: [ase-users] Creating CZTS stucture using spacegroup.crystal
>>
>> Hi, I’m trying to create a CZTS structure using 
>> ase.lattice.spacegroup.crystal based on diffraction data [1]
>>
>> This contains the following atom positions:
>> atom x y z occ Uiso
>> Cu(4d) 0 1/2 1/4 .50 .01300
>> Zn(4d) 0 1/2 1/4 .50 .01300
>> Cu(2a) 0 0 0 .01516
>> Sn(2b) 0 0 1/2 .00711
>> S(8i) .75617 .75617 .87208 .00775
>>
>> You can see that Cu(4d) and Zn(4d) are on equivalent positions but 
>> the a 0.5 occupation means I guess that half of the positions are 
>> occupied with the one or the other. Is it possible to create this 
>> structure in ASE?
>>
>> [1] http://rruff.geo.arizona.edu/AMS/result.php?mineral=Kesterite 
>> last entry on page
>>
>>
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>
>
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