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

[Jens Jørgen Mortensen]

On 02/12/2016 02:20 PM, Alexander Hupfer wrote:
>
>
>
> On 12 February 2016 at 14:19:42, Jens Jørgen Mortensen 
> (jensj at fysik.dtu.dk <mailto:jensj at fysik.dtu.dk>) wrote:
>
>> 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?
>
> Yes
>

The cif reader is broken for Python 3.  Try with Python 2.

Jens Jørgen

>>
>>
>> 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=Kesteritelast entry 
>>>> on page
>>>>
>>>>
>>>> _______________________________________________
>>>> ase-users mailing list
>>>> ase-users at listserv.fysik.dtu.dk
>>>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>>
>>>
>>> _______________________________________________
>>> ase-users mailing list
>>> ase-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>
>
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20160212/9b3917ed/attachment-0001.html>