Fixed-spin-moment (FSM) calculations

by **Algerien1970** Fri 22 May - 19:57

From the userguide :

Using the script runfsm_lapw -m XX it is possible to constrain the total spin magnetic moment per unit cell to a fixed value XX and thus force a particular ferromagnetic solution (which may not correspond to the equillibrium). This is particularly useful for systems with several metastable (non-) magnetic solutions, where conventional spin-polarized calculation would not converge or the solution may depend on the starting density. Additional SO-interaction is not supported.

Please note, that once runfsm_lapw has finished, only case.vectordn is ok, but case.vectorup is NOT the proper up-spin vector and MUST NOT be used for the calculations of QTLs (and DOS). It must be regenerated by x lapw1 -up (see also the comments for iterative diagonalization in section 5.2.18).