Xps.py

go back to Main Page, Computational Resources, Scripts, Scripts for VASP or VASP

1. Download this script and move xps.py to your ~/bin folder.

2. chmod u+x ~/bin/xps.py

3. Go to your calculation directory and run command: xps.py num (num is the number of the atom which you are intersted in)

4 This script will move the selected atom to the end of POSCAR and modify the line 6 and 7 accordingly.

Note: 1) By default, this script reads POSCAR as input, if you want to use CONTCAR, there are two options: i) mv CONTCAR POSCAR ii) In line 16 of the script, change f = open("POSCAR", 'r') to f = open("CONTCAR", 'r')

Enjoy