Generating Defect Input files via Python Script

[Brian Leininger]

I am trying to utilize PyCDT to generate defect input files such that I can extract the coordinates from the POSCAR file and write them to an OCTOPUS input file. One of the issues I am running into is how to write all of the input files from the DefectRelaxSet() and vasp_input.write_input().

When I run my script:

I generate the POSCAR for the material with the i=2 substitution. However, according to:

there are 6 other substitution jobs available with the substitution at a different point in the supercell. How do I access the additional jobs listed?

Also, I understand there is a command line method of generating all the directories in a few lines. Is there a similar method utilizing Python or is it necessary to write my own code for generating all the directories?

[Bharat Medasani]

Using command line script is better for your case. Please read the pycdt paper which details out to use pycdt from command line. Paper is open-access and can be found at https://doi.org/10.1016/j.cpc.2018.01.004