[Wien] Reg: SO caluclations
Stefaan.Cottenier at UGent.be
Wed Mar 19 11:55:11 CET 2014
> I am doing So calculations for spin polarized system, While initializing
> so calculations (initso_lapw) it will ask for the kpoints, i gave 500
> kpoints and proceeded for the calculations. The calculations are
> completed without any error, if i want to increase the k points to 1000
> do i have to use x kgen and continue from the existing calculations (by
> -NI) or i have to initialize once again.
first save_lapw, then continue. Do not re-initialize.
> I tried with x kgen but i
> observed by using x kgen and by the initso_lapw it is giving two
> different IBZ values in case.klist file. Is both the procedures are same?
For generating a new k-mesh that is to be used with spin-orbit coupling,
x kgen -so
> And also where i can get the orbital magnetic moment?
Postprocessing with lapwdm (see the usersguide).
More information about the Wien