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Spinpolarisation

This page gives hints on how to set parameters for a spin-polarized calculation with the ABINIT package.

Introduction

The electronic system may be computed in the spin-unpolarized or spin-polarized case, with the possibility to impose occupation numbers of majority and minority spins, and the spins of the starting configuration. A specific option for efficient treatment of anti-ferromagnetism (Shubnikov groups) is available. The treatment of non-collinear magnetism is available (some details of the implementation can be found here. The total magnetic moment of the unit cell can be constrained. The local magnetization can also be constrained. Finally, the generalized Bloch theorem can be used to study spin spirals (see use_gbt).

basic:

  • nspden Number of SPin-DENsity components
  • nspinor Number of SPINORial components of the wavefunctions
  • nsppol Number of SPin POLarization
  • qgbt Q-point for Generalized Bloch Theorem in REDuced coordinates.
  • qgbt_cart Q-point for Generalized Bloch Theorem in CARTesian coordinates.
  • spinat SPIN for AToms
  • use_gbt USE Generalized Bloch Theorem

useful:

  • diemixmag model DIElectric MIXing factor for the MAGgnetization
  • genafm GENerator of the translation for Anti-FerroMagnetic space group
  • pawspnorb PAW - option for SPiN-ORBit coupling
  • so_psp Spin-Orbit treatment for each PSeudoPotential
  • spgroupma SPace GROUP number defining a MAgnetic space group
  • spinmagntarget SPIN-MAGNetization TARGET
  • spnorbscl SPin-ORBit SCaLing
  • symafm SYMmetries, Anti-FerroMagnetic characteristics
  • zora Zeroth Order Regularized Approximation

internal:

  • %ptgroupma PoinT GROUP number for the MAgnetic space group

Selected Input Files

gpu_omp:

v1:

v2:

v3:

v5:

v7:

v9:

Tutorials