[Wien] Ls - HS

2008-06-27 Thread Peter Blaha
Use runsp_c_lapw to obtain the non-magnetic solution (or runfsm -m xxx when you want a low-moment FM state). Defining just different starting configuration may or may not lead to a desired self-consistent solution. This depends on the particular system and the way the scf-cycle proceeds.

[Wien] Ls - HS

2008-06-26 Thread Stefaan Cottenier
Search the usersguide for runfsm_lapw (fixed spin moment). Another way to stabilize different spin configurations is to use LDA+U with different density matrices as input and use -orbc for the first few iterations -- see the usersguide for -orbc. Stefaan Daer Wien users,