[Wien] inso enquiry

[Stefaan Cottenier]

> I am new user of wien. I have to perform spin-orbit calculation of 
> Ni_2 MnIn (Means a compound with 3 non-equivalent atoms). I want to 
> add local orbitals for all the non-equivalent atoms. Please let me 
> know- what possible changes, we have to make in case.inso file to 
> adjust 3 non-equivalent atoms. i.e. how to specify NX in this file.
>
> The case.inso file is-
>
>  
>
> WFFIL
>
>  4  1  0                       llmax,ipr,kpot
>
>  -10.0000   1.50000           emin,emax (output energy window)
>
>    0.  0.  1.                  direction of magnetization (lattice 
> vectors)
>
>  NX                           number of atoms for which RLO is added
>
>  NX1   -4.97      0.005        atom number,e-lo,de (case.in1), repeat 
> NX times
>
>  0 0 0 0 0                    number of atoms for which SO is switch 
> off; atoms
>

You probably confuse 'local orbitals' (LO) and 'relativistic local 
orbitals' (RLO). Local orbitals are added in case.in1, and are not 
directly related to spin-orbit coupling. RLO's are added in case.inso, 
and are needed only for heavy atoms (lanthanides, 5d, actinides,...). 
Most likely RLO's are not needed in your case (put 0 for NX, and delete 
the lien zith NX1).

Stefaan


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