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Munich SPRKKR band structure program package

 

Overview and new features

 

 Manual 7.7

 

Manual 8.6

 

 

 

bsf1

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

Please visit registration page for SPR-KKR 7.7 to register for a copy.

The newest public program package (version 8.6) is now available upon request. 

Please register on our SPR-KKR license page VERSION 8.6.

Remark: registered user of version 7.7 have to register for a license of 8.6 and vice versa!

 

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: