[Pw_forum] rhoup > 1 issue
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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