[Wien] Fixed-Magnetic-Moment

[rosangela de paiva]

Dear prof. P. Blaha,

We have tried a fixed-magnetic-moment calculation for a system containing
17 valence electrons, constraining the total spin magnetic moment to 5 Bohr
magneton.

We found some puzzles in the output:

i- Apparently the program carry out calculations considering 17+5=22 and
also 17-5=12 electrons. Why?

ii- The occupation of the eigenvalues, both up and down, up to the
Fermi energy, do not fit to the total magnetic moment found by the
program after each iteration.

iii- Anyway, how does this FSM options work?


Many thanks,


Rosangela de Paiva