Quantum Espresso Scripts

Python scripts to postprocess Quantum Espresso calclations. Usage is described inside each script.

Included scripts:

1. cptoaxsf.py : create an xcrysden movie (.axsf) from a Quantum espresso CPMD (cp.x) calcultion.
   • Run the script in the folder containing .cel and .pos files after updating the variables in the script.
   • The output.axsf file can be visualized in xcrysden by running xcrysden --axsf output.axsf
2. cptotraj.py: create an ASE trajectory (.traj) file from a Quantum Espresso CPMD (cp.x) calculation.
   • Run the script in the folder containing .cel and .pos files after updating the variables in the script.
   • To visualize using ASE GUI: Run ase gui output.traj from command line.
   • To import the trajectory file for further analysis in python, run:

     import ase.io.trajectory as trj
     reader = trj.TrajectoryReader('/path/output.traj')
     

Most scripts require some of the following packages (mentioned in each script).

• abipy: Install by pip install abipy
• ASE: Install by pip install ase