How to determine all the different configurations when doing alloying or doping

 When we want to do alloying by substituting atoms by other atoms we find that there will be many configurations  of substitutions which lead to different energies.

The package used give vasp output files. We will use these output files to get the struct files in an indirect way by converting the POSCAR files to CIFs files and converting these later files to struct files using online converter and cif2struct command within wien2k code.

 

To determine all the possible configurations we use a package called SOD to create all the possible POSCAR files related to the possible configurations 

For more information about the code click the following link:

https://github.com/gcmt-group/sod

 

To use the SOD package and create the POSCAR files click on the following link:

How to determine all the different configurations when doing alloying in VASP

 

We got 5 POSCAR files for 5 independent configurations

 To get the struct files we use 2 online converters

* To convert from POSCAR to CIF we use the following converter

https://uspex-team.org/online_utilities/poscar2cif/#end

or

http://www.materialsatlas.org/tool_cif2poscar 

*To convert from CIF file to SCTRUCT file we use the following command

cif2struct