[Wien] Why MMTOT for some structures in AFM configuration does NOT equal to 0?

[Lei Liu]

Dear Wien users and Prof. Blaha,

When I did the AFM calculations recently, I found that MMTOT:TOTAL MAGNETIC MOMENT IN CELL
 for some structures in AFM configuration NOT always equal to 0, but for some other structures it is ok.

It is really confusing, as all the structures with non-zero MMTOT have passed struct_afm_check, and everything seems OK.

Would anyone please give me some suggestions on why or when such strange things can happen?

Many thanks.

I use the version WIEN2k_07.2 compiled with intel ifort 9.0 and MKL8.1.


Regards,

Lei LIU