The ABINIT Users Mailing List ( CLOSED )

[Emmanuel Arras <emmanuel.arras@cea.fr>]

Dear abinit users,
  I have observed that the use of ecutsm (typically 0.5 Ha for a cutoff 
of 10 Ha, ecut CV around e-2 eV/atom) makes it very difficult for abinit 
to achieve convergence : i.e. over 200 iterations to reach e-8 in toldfe 
(despite a steady slope), as compared to the 30 usually needed 
iterations. I am wondering where this comes from, and how to solve this 
issue.
 Note that I am using paw, and that my system is magnetic. It seems in 
fact that magnetism is hugely affected by this ecutsm : it takes much 
more time to reach final value (whereas magnetism is usualy very quick 
to converge). Also note that whatever the cutoff (up to 20 Ha, which is 
huge in paw), this problem appears.

Thanks for any advices.

Emmanuel ARRAS