Band-structure unfolding at DFT, hybrid-DFT and Meta-GGA (except GW) levels now available (task 28). See several examples in vaspkit.0.72/examples/band_unfolding; Added support to perform hybrid-DFT band-structure calculations with uniform k-point sampling along different k-paths (task 25). T...
In addition to the conventional plain band structure, VASPKIT can also deal with the projected band which provides insight into the atomic orbital contributions in each state. As illustrated examples, the projected band structures and density of states (DOS) of BiClO (P4/nmm𝑃4...
Do hybrid functional band structure calculation.Example: single layer MoS2After optimization. Run 302 302 +--- Warm Tips ---+ See An Example in vaspkit/examples/seek_kpath/graphene_2D. This feature is still experimental & check the PRIMCELL.vasp file. +---+ -->> (1) Reading Structural ...
Updated band unfolding utility, with no constraints on the lattice vectors of supercell parallel to those of primiticel cell, i.e. transformation matrix not need to be diagonal (task 400). See several examples in vaspkit/examples/band_unfolding; Updated the algorithm to determine the dimensionality...