Skip to content
Brand Logo
  1. Home
  2. CRYSTAL
  3. Spin-Orbit Coupling and SCDFT

Spin-Orbit Coupling and SCDFT

Two-Component Spinors, Non-Collinear Magnetisation, Spin and Particle Currents

4 Topics 18 Posts
  • LUXiuundefined

    Mixed Basis Sets for SOC

    3
    1 Votes
    3 Posts
    85 Views
    LUXiuundefined

    Thanks Jacques! These are very informative.
    The information for specific basis sets is helpful, I will try them.

  • Ehsangowdiniundefined

    Basis Sets for Spin-Orbit

    7
    0 Votes
    7 Posts
    122 Views
    Ehsangowdiniundefined

    Thank you so much
    this helped a lot

  • piquiniundefined

    Fermi Energy not in interval in SOC

    6
    0 Votes
    6 Posts
    147 Views
    Jacquesundefined

    No problem. Hope it helps.

  • AntonioGBundefined

    Determine formalism in the .out

    2
    0 Votes
    2 Posts
    133 Views
    GiacomoAmbrogioundefined

    Hi Antonio,
    Unfortunately, I don't think there is any specific print statement in the .out file that indicates if the calculation was run using either SDFT or SCDFT formalism. Maybe in newer versions of the code, we will add more information about this!

    I guess the only way to tell is by looking at the input file. A good practice could be to print the input file at the top of the output in your launch script, so that you always have a reference to your input for each output you generate.