Xps.py

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1. Download this script and move xps.py to your ~/bin folder. Link to download: File:Xps.tgz

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