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:

File:Vtotav.tgz

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

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

6 download this python script: File:Workplot.tgz and in the terminal, run: python wplot.py

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

6 You can also download another script to plot workfunction File:Workplot.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