[Wien] so interaction

[tran at theochem.tuwien.ac.at]

Hi,

It is not very clear what you want to do.
The correct procedure is to create case.inorb and case.indm(c) for orb
and execute the script initso_lapw which will create/modify some files.
Then, for spin-polarized systems the calculation is started with
runsp_lapw -orb -so ...


On Wed, 26 Mar 2014, Hemza Kouarta wrote:

> Hi ,
> 
> I am running wien2k 11 ,i tried tu run "so" with "orb"+dm .
> i fellow the instruction : i run "sp" ,then so,then orb , but ,
> when i switching to "-orb" it give me an error in "uporb" after lapw0 as : lapw0 stop error
> 
> my struct is hexagonal "2H-NbSe2" doped with Fe,  
> 
> 
> 2014-03-25 20:17 GMT+01:00 Hemza Kouarta <hemzakouarta.phy at gmail.com>:
>       Hi,
> 
> I have qst about "sp" calculation with "so" interaction :
> 
> If we are able to run "sp" with "so" ,and calculating all v element matrix by chanching kpot to 1 in case.inso ,why we dont'n have "x lapwso -dn" ?
> 
> 
> 
>