On Wed, 22 Dec 2010 23:04:46 +0100, Paolo Giannozzi <giannozz at democritos.it> wrote: > actually the input documentation says > If you fix the magnetization with "tot_magnetization", > you should not specify starting_magnetization. > Setting starting_magnetization should be sufficient to produce an AFM > state (if the systems wants to go there)
The documentation is wrong: unfortunately a check slipped in the code which requires a starting_magnetization to be specified even when the magnetization is constrained IF AND ONLY IF the constraint is specified with constrained_magnetization='total', fixed_magnetization(3)=XXX. Workaround: use tot_magnetization instead. I.e. change: constrained_magnetization='total' fixed_magnetization(3)=XXX to tot_magnetization=XXX best regards -- Lorenzo Paulatto (IdR) IMPMC - CNRS UMR 7590 & Universit? P&M Curie T23-C13/23-5e27 - 4 place Jussieu - 75252 Paris Cedex5 phone: +33 (0)144 27 5211 www: http://www-int.impmc.upmc.fr/~paulatto/
