Xps.py: Difference between revisions

Latest revision as of 11:30, 8 November 2018

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')

2) You will get a kind Warning about the INCAR setting in your next XPS calculations, it is not the problem of the script.

Enjoy

@@ Line 2: / Line 2: @@
-. Download this script and move xps.py to your ~/bin folder.
+. Download this script and move xps.py to your ~/bin folder. Link to download: [[Image:Xps.tgz]]
 . chmod u+x ~/bin/xps.py
@@ Line 8: / Line 9: @@
 . Go to your calculation directory and run command: xps.py num  (num is the number of the atom which you are intersted in)
-  The selected atom will be moved to the end of the POSCAR and the element and number lines in POSCAR are also modified respecitvely.
+  This script will move the selected atom to the end of POSCAR and modify the line 6 and 7 accordingly.
+Note:
+) 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')
+) You will get a kind Warning about the INCAR setting in your next XPS calculations, it is not the problem of the script.
+[[Image:Xps.png]]
 Enjoy