Fail to generate supercell model by SUPERCELL

[orex]

Fail to generate supercell model by SUPERCELL

[orex]

Hello.

Thank you for the request. This is input file problem, not supercell. Please check the screenshot below.

On the left panel you can see the file you attached, on the right panel the same file from COD (9007271.cif). Please check line 273 last two values. It looks like the value 0.87500.00726 should look like this 0.8750 0.00726 (space added). I can assume that the problem appeared, when you manually changed the occupancy. I suggest you verify the cif file with the publication and check it with tools like EnCiFer. Unfortunately, my program doesn't have a strong "cif verification engine". It relays on validity of the input cif files. Another suggestion is to use a command line interface of supercell to change occupancy of different sites. You can get more information about this in the manual and the tutorial.

[cugmsn]

Thanks