Vtotav.py: Difference between revisions
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There is a script written by Python to convert LOCPOT for visualization. | There is a script written by Python to convert LOCPOT for visualization. | ||
The source of this script is from [https://github.com/compphys/ase_tools/blob/master/scripts/vtotav.py] | |||
You can download it from: | The source of this script is from Github [https://github.com/compphys/ase_tools/blob/master/scripts/vtotav.py] | ||
You can download it by clicking the link or from our Wiki: | |||
[[Image:Vtotav.tgz]] | [[Image:Vtotav.tgz]] | ||
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 | |||
Revision as of 17:20, 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 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