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:
1 Uncompress and copy it to your bin folder
2 chmod u+x ~/bin/vtotav.py
3 In terminal, go to the folder containing work function calculation and run it with command: vtotav.py LOCPOT z (z is the direction)
4 You will get output file named LOCPOT_Z
5 Because there are many spaces in the output file, I wrote a script to convert those spaces into the excel format data:
- !/usr/bin/env bash
sed -i '1d' LOCPOT_Z sed -i 's/ */\t/g' LOCPOT_Z sed -i 's/^[ \t]*//' LOCPOT_Z
6 copy the numbers from modified LOCPOT_Z to excel or Origin, and draw the figures