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Munich SPRKKR band structure program package

 

 

    • Overview and new features

 

    • Manual

 

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The program package (version 7.7) is available upon request.

Please visit https://ebert.cup.uni-muenchen.de/kkr/kkrlicense/ to register for a copy.

 

Features:

Systems

    • Arbitrary ordered/disordered
      three dimensionally periodic systems

    • Surfaces in cluster or slab approximation

Calculation Mode

    • Spin-polarised

    • Scalar- and Fully relativistic

    • Non-collinear spin configurations

Electronic Properties

    • SCF-potential

    • Dispersion relation

    • Bloch spectral Function

    • Density of states

Ground State Properties

    • Spin- and Orbital Moments

    • Hyperfine Fields

    • Magnetic Form Factors

Response Functions

    • Spin- and orbital susceptibility

    • Knight-shift

    • Field-induced MCXD

    • Residual Resistivity of Alloys

Spectroscopic Properties
including magnetic dichroism

    • Valence Band Photoemission

    • Core level Photoemission

    • non-relativistic Appearance Potential
      Spectroscopy

    • non-relativistic Auger Electron Spectroscopy

    • fully relativistic Auger Electron Spectroscopy

    • X-ray absorption

    • X-ray emission

    • X-ray magneto-Optics

    • X-ray scattering

  • Magnetic Compton scattering

Additional information

Information on parallel calculations with SPRKKR using openmpi: