KPROJ: A program for unfolding electronic and phononic bands
Description
We introduce a program named KPROJ that unfolds the electronic and phononic band structure of materials modeled by supercells. The program is based on the k-projection method, which projects the wavefunction of the supercell onto the k-points in the Brillouin zone of the artificial primitive cell. It allows for obtaining an effective “local” band structure by performing partial integration over the k-projected wavefunctions, e.g., the unfolded band structure with layer-projection for interfaces and the weighted band structure in the vacuum for slabs. The layer k-projection is accelerated by a scheme that combines the Fast Fourier Transform (FFT) and the inverse FFT algorithms. It is now interfaced with several first-principles codes based on plane waves such as VASP, Quantum Espresso, and ABINIT. In addition, it also has interfaces with ABACUS, a first-principles simulation package based on numerical atomic basis sets, and PHONOPY, a program for phonon calculations.