The ABINIT Users Mailing List ( CLOSED )

[Kristopher Andersen <andersen@yclept.ucdavis.edu>]

Does anybody have any experience adjusting the number of non-SCF loops
per line minimization (nnsclo) or isecur to help difficult to converge
systems?

I'm having trouble converging a cluster of transition metal atoms,
probably caused by a close degeneracy at and below the HOMO. Recently
there was a similar discussion for bulk Nickel, where raising nline
(forum/2003-08/msg00028.html); using iscf = 3
(forum/2003-08/msg00027.html); and the standard advice of raising
nband (forum/2003-08/msg00025.html) were all suggested. I've tried
these options and I'm still having trouble. A few of the ABINIT tests
(Test_v1: t33, t40, t42, t43 and Test_v2: t34, t51) use non-default
values of nnsclo and isecur, but I'm not sure what effect the choices
ultimately have.

-- 
Kristopher Andersen               http://yclept.ucdavis.edu/~andersen
Department of Physics                    andersen@physics.ucdavis.edu
University of California at Davis                   +1 (530) 752-0446