Vtotav.py

There is a script written by 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

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)

5 You will get output file named LOCPOT_Z

6 Because there are many spaces in the output file, I wrote a script (commands below) to convert those spaces into the excel format data (already in File:Vtotav.tgz):

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

 For convenience, just copy the commands above and run it in terminal, 

7 Copy the numbers from modified LOCPOT_Z to excel or Origin, and draw the figures

8 You can also use the script to plot workfunction File:Workplot.tgz, it looks like a little bit larger (Sooooory) :