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, you need
x kgen -so
And also where i can get the orbital magnetic moment?
Postprocessing with lapwdm (see the usersguide). Stefaan _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
