I needed the Energy and Volume values for predicting the bulk modulus of a crystal via the Birch Murmaghan equation. Can I get a bash script for doing the same.
How to extract the Pressure, Energy and unit-cell volume from quantum ESPRESSO output file using bash script?
You can use the following script to do the extraction rather than manually looking through the entire document:
#!/bin/sh grep "A=" Input_file_name.in grep "unit-cell volume" Output_File_Name.out grep "!" Output_File_Name.out grep -A 5 "Computing stress" Output_File_Name.out
Copy and paste the above code snippet into a file named "File_Name.sh" use the following command to make it executable.
chmod +x File_Name.sh
Run the script as follows