Vtotav.py: Difference between revisions
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[[Image:Vtotav.tgz]] | [[Image:Vtotav.tgz]] | ||
1 | 1 install ASE environment[https://wiki.fysik.dtu.dk/ase/install.html#installation-using-pip]: | ||
pip install --upgrade --user ase | |||
2 | 2 Uncompress and copy it to your bin folder | ||
3 | 3 chmod u+x ~/bin/vtotav.py | ||
4 | 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 Because there are many spaces in the output file, I wrote a script to convert those spaces into the excel format data (already in [[Image:Vtotav.tgz]]): | 5 You will get output file named LOCPOT_Z | ||
6 Because there are many spaces in the output file, I wrote a script to convert those spaces into the excel format data (already in [[Image:Vtotav.tgz]]): | |||
sed -i '1d' LOCPOT_Z && sed -i 's/ */\t/g' LOCPOT_Z && sed -i 's/^[ \t]*//' LOCPOT_Z | sed -i '1d' LOCPOT_Z && sed -i 's/ */\t/g' LOCPOT_Z && sed -i 's/^[ \t]*//' LOCPOT_Z | ||
7 Copy the numbers from modified LOCPOT_Z to excel or Origin, and draw the figures | |||
Revision as of 18:29, 8 July 2016
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 install ASE environment[2]:
pip install --upgrade --user ase
2 Uncompress and copy it to your bin folder
3 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 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
7 Copy the numbers from modified LOCPOT_Z to excel or Origin, and draw the figures