Vtotav.py
There is a script written in Python to convert LOCPOT for visualization.
The source of this script is from Github [1]
You can download it by clicking the link or from our Wiki:
1 install ASE environment[2]:
pip install --upgrade --user ase
2 Uncompress 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
Method 1 to visualize the LOCPOT_Z file --------------
6 download this python script: File:Workplot.tgz and in the terminal, run: python wplot.py
Method 2 to visualize the LOCPOT_Z file---------------
6 You can also download another script to plot workfunction File: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
7 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.
8 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
9 