[Wien] spin-orbit coupling!!

[Stefaan Cottenier]

>    I am calculating an ferromagnetic system with spin-orbit coupling, the
magnetic moments of
>the cell attribute to the heavy element, however I am not sure the
direction of the magnetic
>moments about the material. It seems that I learned that the default
direction of magnetic moment
>in Wien2k is along 001,How can I set the magnetic moments direction

Instead of 0 0 1 in case.inso, put the direction you want (1 1 0, or 1 1 1,
or ...). Usually this will break the symmetry of your cell, and symmetso
will create a new case.struct with this lower symmetry.


> , in addition,  how to edit the line 7 in case.inso file if I have 4 atoms
(atomnumbers are
>3,4,5,6,respectivly)for which SO will be switched off . Would you please
give me some
>suggestions?

Just like the explanation line tells you: the first number is the number of
atoms, then followed by the number of these atoms in case.struct (see
below).

> This is my case.inso:
> ----------------top of file: case.inso-------------------
> WFFIL
>  4  0  0
>  -10.0000  1.5000
>      0 0 1
>    2
> 1     -3.5
> 2     -4.5
> 4 3 4 5 6                        number of atoms without SO, atomnubers
> ----------------bottom of file-----------------------------------

By the way, mind your two RLO lines: isn't an increment needed there (just
as in case.in1) ?

Stefaan