search

orex / supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
GNU General Public License v2.0
96 stars 56 forks source link

Fixing occupancies #42

Closed maa190 closed 2 years ago

maa190 commented 2 years ago

Structure.txt output.txt

In order to reduce the time required to convert this structure into a 3x3x3 ordered supercell, I tried using the recommended commands in the tutorial however, the occupancies are not remaining fixed but always changed to 0 and 1.

Input: supercell -i Structure.cif -p "*:fixed" Output: Attached

orex commented 2 years ago

Hello!

The fixed occupancy are stored after corrections. Please check the issue first https://github.com/orex/supercell/issues/27 and try the command

supercell -i Structure.cif -p "*:fixed" -s 3x3x3

Feel free to continue the discussion in case of any further questions.

Best, Kirill

orex commented 2 years ago

The issue is resolved.