[Wien] How to calculate orbital moment and HFF?

Dear all, I am running wien version 9.2 on a machine of type cluster with operating system Centos 5.4, fortran compiler ifort and math libraries intel mkl. The purpose of my calculations in to get quantity orbital moment, HFF of spin contribution and orbital contribution. For testing, I use a

[Wien] How to calculate orbital moment and HFF?

You did it correctly, but looked at the wrong place for the final information. * run a regular scf-cycle (with spin-orbit) * execute lapwdm for spin-up, with the same options as you see in :log for lapw2 (x lapwdm -up +other options) * finally, look in case.scfdmup where you will find the

[Wien] How to calculate orbital moment and HFF?

So I did a calculation without SO, then did a calculation with SO (by using initso_lapw) and LAPWDM (manually). Here is the content of my input files: Fe.inso -- WFFIL 4 1 0

[Wien] How to calculate orbital moment and HFF?

Dear Lyudmila Dobysheva, Thank you for your advice. It's my fault and I adopt your suggestion. Fe.inso --- WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window)