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Band Edge Alignment

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  • Chhatraundefined Offline
    Chhatraundefined Offline
    Chhatra
    wrote last edited by Chhatra
    #1

    Dear CRYSTAL developers and users,

    I would like to perform a band edge alignment calculation by referencing the valence/conduction band edges to the vacuum level in the context of photocatalysis. For this purpose, I need the planar-averaged electrostatic potential along the slab normal direction.

    I have already generated the electrostatic potential in Gaussian cube format using the POTCUBE keyword (file: POT_CUBE.DAT).

    My questions are:

    Does CRYSTAL provide any direct tool or utility to compute the planar average of the electrostatic potential from POT_CUBE.DAT (or other related output files)?

    If not, is it recommended to post-process the cube file externally (e.g., with scripts, VESTA, or custom Python routines)?

    Any guidance, example workflows, or scripts would be greatly appreciated.

    Best regards,
    Chhatra Subba

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