# Spin-orbit interaction (From the userguide)

Calculations of Solid Properties Using Wien2k Package :: DIFFERENT PROPERTIES :: MAGNETICAL PROPERTIES

## Spin-orbit interaction (From the userguide)

## Spin-orbit interaction

You can add spin-orbit interaction in LAPWSO (called directly after LAPW1) using a second-variational method with the scalar-relativistic orbitals (from LAPW1) as basis. The number of eigenvalues will double since SO couples spin-up and dn states, so they are no longer separable. In addition, LOs with a ``'' radial basis can be added. (Kunes et al. 2001)To assist with the generation of the necessary input files and possible changes in symmetry, a script

**initso_lapw**exists. For non-spinpolarized cases nothing particular must be taken into account and SO can be easily applied by running

**run_lapw -so**. It will automatically use the complex version of LAPW2.

However, for spin-polarized cases, the SO interaction may change (lower) the symmetry depending on how you choose the direction of magnetization and care must be taken to get a proper setup.

**initso_lapw**together with

**symmetso**generates the proper symmetry.

Just a few hints what can happen:

- Suppose you have a cubic system and put the magnetization along [001]. This will create a tetragonal symmetry (and you can temporarely tell this to the initialization programs by changing the respective lattice parameter c to a tetragonal system).
- If you put the magnetization along [111], this creates most likely a rhombohedral (or hexagonal) symmetry. (Try to visualize this for a fcc lattice, XCRYSDEN is very usefull for this purpose).
- Symmetry operations can be classified into operations which invert the magnetization,others which leave it unchanged and some which do some arbitrary rotation. The program
**symmetso**(part of**initso_lapw**) sorts these operations in the proper way. - If you don't have inversion symmetry in the original structure, you must not ``add inversion'' in KGEN.

The recommended way to include SO in the calculations is to run a regular scf calculation first, save the results, initialize SO and run another scf cycle including SO:

- run[sp]_lapw
- save_lapw case_nrel
- initso_lapw
- run[sp]_lapw -so

For spin-polarized systems you may want to add the ``-dm'' switch to calculate also the orbital magnetic moment.

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Calculations of Solid Properties Using Wien2k Package :: DIFFERENT PROPERTIES :: MAGNETICAL PROPERTIES

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