2D and Orbital Resolved bands

Ehsangowdini

Hi

I have two questions regarding Band Plot,

1- Is there a way to plot Orbital-Resolved bands from CRYSTAL output?
2- Is there a way to create .d3 file for 2D bands?

Thank you so much

aerba

Hi,

There may not be an option to "plot" orbital-resolved bands directly, but there is an option to compute and print principal atomic orbitals contributions to selected eigenvectors. See the ANBD keyword of the PROPERTIES module (page 307 of the CRYSTAL23 User's Manual).
Yes, if your system is 2D, you can use the usual BAND keyword of the PROPERTIES module to define a 2D path to compute and plot the band structure (page 309 of the CRYSTAL23 User's Manual).

If you need help on a specific system, just let me know