Vtotav.py: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
There is a script written | 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] | The source of this script is from Github [https://github.com/compphys/ase_tools/blob/master/scripts/vtotav.py] | ||
| Line 11: | Line 11: | ||
pip install --upgrade --user ase | pip install --upgrade --user ase | ||
2 Uncompress and copy it to your bin folder | 2 Uncompress and copy it to your bin folder ($HOME/bin) | ||
3 make it executable | 3 make it executable | ||
| Line 23: | Line 23: | ||
5 You will get output file named LOCPOT_Z | 5 You will get output file named LOCPOT_Z | ||
6 | 6 You can also use the script to plot workfunction [[Image:workplot.py]], though it gives huge figures :p (see below) | ||
7 It has additional options too; the first argument passed in the commandline sets the title (use dashes ''). Add two additional numbers to specify the range on the x-axis. | |||
8 Alternatively you can load the script into Excel, Libreoffice or Origin. You'll first have to convert the file to the right format by running the line below in the terminal: | |||
sed -i '1d' LOCPOT_Z && sed -i 's/ */\t/g' LOCPOT_Z && sed -i 's/^[ \t]*//' LOCPOT_Z | |||
9 [[Image: Workfunction.png]] | |||
Revision as of 16:48, 17 November 2016
There is a script written in Python to convert LOCPOT for visualization.
The source of this script is from Github [1]
You can download it by clicking the link or from our Wiki:
1 install ASE environment[2]:
pip install --upgrade --user ase
2 Uncompress and copy it to your bin folder ($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 output file named LOCPOT_Z
6 You can also use the script to plot workfunction File:Workplot.py, though it gives huge figures :p (see below)
7 It has additional options too; the first 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 