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Spin-Orbit Coupling and SCDFT

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

2 Topics 8 Posts
  • piquiniundefined

    Fermi Energy not in interval in SOC

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    6 Posts
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    Jacquesundefined

    No problem. Hope it helps.

  • AntonioGBundefined

    Determine formalism in the .out

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    2 Posts
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    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.