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

Antisite defect calculation. #48

Closed Anny-tech closed 2 years ago

Anny-tech commented 2 years ago

Hi I had been trying to create structures with antisite defects in a simple Bi2Te3 system but to no avail. The -p property is not giving more than 1 structure, despite mentioning the A and B site occupancies of Bi atoms. Would it be possible to provide an example for such a system? I am attaching the .cif file I am using for the system. (Had to convert to a .txt extension for uploading) Bi2Te3_prim_pristine_1.cif.txt

orex commented 2 years ago

Hi! All of your sites have 100% occupancy. supercell can't produce derivative structures. Please check tutorial for an examples. https://orex.github.io/supercell/docs/tutorial/