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

[Niels Bendtsen Halck]

Excatly the CIF file only contain information about the different symmetry sites. 

I am not familiar with that error. When I read it directly I get the error that pos 0 and 1 are equivalent. Which makes sense. 

I therefore would delete one of the lines (I would do it with Cu since you have Cu in 2a as well.

Then reinsert the two missing Cu atoms.

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] på vegne af Alexander Hupfer [sonium at gmail.com]
Sendt: 12. februar 2016 14:04
Til: ase-users at listserv.fysik.dtu.dk
Emne: Re: [ase-users] Creating CZTS stucture using spacegroup.crystal

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'

[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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