Currently Galore relies on the inbuilt orbital assignment of supported DFT codes, which may not be the best approach. The LOBSTER code can also be used to generate an alternative PDOS assignment; it would be worth evaluating if this is helpful for PES simulation.
Currently Galore relies on the inbuilt orbital assignment of supported DFT codes, which may not be the best approach. The LOBSTER code can also be used to generate an alternative PDOS assignment; it would be worth evaluating if this is helpful for PES simulation.