[Pw_forum] rhoup > 1 issue

B.T. Hope bth20 at cam.ac.uk
Wed Mar 2 15:49:03 CET 2005


A relax calculation on a cobalt nano-wire with spin turned on is not 
converging in one of the scf calculation steps. Reducing the mixing beta 
and increasing the convergence threshold have no effect.

In the output it tells me that a very large number of points have rhoup AND 
rhodown less than zero. Is this the soucre of the problem? Indeed does this 

I am using vanderbilt ultrasoft pseudopotentials.



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