Python scripts to postprocess Quantum Espresso calclations. Usage is described inside each script.
Included scripts:
- 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
- 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.trajfrom 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).