Editing Workfunctions

There is a script written in Python to convert LOCPOT for visualization. 

The source of this script is from  Github [https://github.com/compphys/ase_tools/blob/master/scripts/vtotav.py] It is based on ASE; therefore you must first install the ASE environment either by using pip: 

  pip install --upgrade --user ase 

or following the instructions on the webpage [https://wiki.fysik.dtu.dk/ase/install.html#installation-using-pip].


* 1) Download vtotav.py by clicking the link or from our Wiki: [[Image:Vtotav.tgz]]

* 2) Uncompress vtotav.tgz and copy it to your bin folder ($HOME/bin)

* 3) Make it executable  

  chmod u+x ~/bin/vtotav.py 

* 4) In terminal, go to the folder containing work function calculation and run it with command: 

   vtotav.py  LOCPOT  z   (z is the direction, you can use x,y,and z, depending on your system)

* 5) You will get the output file named LOCPOT_Z. You can open it with Libreoffice/Excel or use one of the visualization methods given below.


Vtotav.py is written in python 2. Depending on your version of the ASE environment it might not be compatible, as the newest ASE version requires python 3. Therefore you need to convert the python 2 script to python 3 by using the automated python 2 to 3 conversion programme [https://docs.python.org/2/library/2to3.html]:

   2to3 -w vtotav.py 

(-w to write it) and by changing the first line in the script to ''#!/usr/bin/env python3''



---------  Method 1 to visualize the LOCPOT_Z file 


* Download this python script: [[Image:Workplot.tgz]] and in the terminal, run: python wplot.py 


---------  Method 2 to visualize the LOCPOT_Z file


* You can also download another script to plot workfunction [[Image:Workplot_nathan.tgz‎]], but beware it gives huge figures :p (see below). The script requires one argument at the least; put "z" to define the file to be read as LOCPOT_Z

* It has additional options too; the first EXTRA argument passed in the commandline sets the title (use dashes ""). Add two additional numbers to specify the range on the x-axis. 

* Alternatively you can load the script into Excel, Libreoffice or Origin. You'll first have to convert the file to the right format by running the line below in the terminal:

  sed -i '1d' LOCPOT_Z &&  sed -i 's/  */\t/g' LOCPOT_Z &&  sed -i 's/^[ \t]*//' LOCPOT_Z

* [[Image: Workfunction.png]]