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PROPERTIES

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

16 Topics 55 Posts

Subcategories

  • Input Format

    5 Topics
    21 Posts
    aerbaundefined

    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

  • 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

    4 Topics
    11 Posts
    Ramsundefined

    Hello,

    I am studying a particular Perovskite structure. I performed COHP calculation to understand the bond strength. As per the paper mentioned in the manual (PCCP,17,31023-31029 (2015) -"Integration of the COHP diagram is a measure of bond strength (in units of energy)).

    But when I perform the COHP analysis and integrated till Fermi level, I am getting a positive value for the integrated COHP, that means the bond is unstable right ?, which is not possible since it is a very well experimentally observed structure. Attached below are the COHP and integrated COHP plot between oxygen and Ni atom within the considered unit cell.

    COOP_COHP_Plot.png Integrated_COHP_Plot.png

    Any suggestions ? I am attaching the input and COHP files from properties calculation.

    Thanks in advance for your help !

    COHP.dat
    INPUT.d3

    Regards,
    Rams