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PROPERTIES

Discuss features, updates, and general use of the PROPERTIES module

14 Topics 44 Posts

Subcategories

  • Input Format

    4 Topics
    11 Posts
    Chhatraundefined

    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

  • Total and AO-Projected

    5 Topics
    15 Posts
    Luzundefined

    Thanks a lot! I will take your advice.

  • 2D Maps, 3D Plots, X-Ray Structure Factors (Static and Dynamic), Mulliken and Hirshfeld Populations

    2 Topics
    8 Posts
    Chhatraundefined

    Thankyou so much. This will help me

  • 2D Maps, Compton Profiles, Autocorrelation Function

    0 Topics
    0 Posts
    No new posts.

  • Topological Analysis of the Electron Density (QTAIMAC), Bader Populations

    0 Topics
    0 Posts
    No new posts.

  • Questions that do not fit in other categories

    3 Topics
    10 Posts
    mriveraaundefined

    Hi!

    In a COOP calculation you aim to have a description on the interaction between pairs of orbitals or atoms. In order to do that, you need to indicate each pair you are interested to analyze. In your input, in the first line after the COOP keyword, the initial number 1 indicates that you are interested in one pair of orbitals/atoms. You still need to indicate a pair of orbitals or atoms to be considered, writing them in separated lines. Consider this example, taken from the Tutorials webpage:

    NEWK 6 6 1 0 COOP 1 200 7 14 1 12 0 -1 1 -1 2 END

    Here, the two lines before the final END keyword indicate which atoms will be considered (atoms, given that the lines start with a negative value, as stated in the manual page 322). COOP will be evaluated considering the first and second atoms of the systems (with indices 1 and 2). From your previous calculations you can recover the indices of the atoms/orbitals you are interested.

    Let me know if this information has been useful 🙂