A simple tool for plane-wave kinetic energy cutoff (encut) and kmesh convergence tests for density functional theory (DFT) calculations.
The main features include:
-
A script to generate INCAR and KPOINTS files
- Using the input parameters provided, INCAR and KPOINTS files are created. (Note: The ENCUT for the INCAR file will be used for kmesh convergence tests and the kmesh for the KPOINTS file will be used for cutoff/encut convergence tests.)
-
A script to create folders for cutoff and kmesh convergence, and update the cutoff and kmesh values in each INCAR and KPOINTS file
-
Plotting script to create cutoff and kmesh convergence plots.
- VASP calculations are imported using Pymatgen (energies extracted from vasprun.xml files)
The code currently primarily supports VASP calculations.
The scripts are intended to be used via the command-line. The built-in help (--help) option for each command provides a summary of available options.
Currently, the commands provided are:
-generate_files: For generating INCAR and KPOINTS input files.
-generate_folders: For creating folders for cutoff and kmesh convergence tests, copying the files, and updating the cutoff and kmesh values. (Note: POSCAR (structure file) and POTCAR (pseudopotential file) need to be present in the folder for this command to work.)
-analyse_conv: For extracting energies from VASP calculations, creating csv files, and plotting the convergence data. (Note: The command uses vasprun.xml files to extract energies and so complete DFT calculations performed using VASP is a prerequisite.)
The command-line scripts are written in Python and require the following packages: