[Pw_forum] Re: from Srijan

[Paolo Giannozzi]

On Oct 26, 2006, at 7:37 , Srijan K

>    I'm unable to find out what should I change to get a good  
> convergence.

it is explained in the manual. Your material turns out to be metallic or
almost metallic so its convergence is typically less straightforward  
than
for insulators. You have to experiment a bit with k-points, broadening,
with parameter "mixing_beta" (reduce it), even with cutoff (you might
need higher cutoffs, especially for charge density). Check if you get
sensible results for the expected electronic structure: if not, there
might be something wrong with pseudopotentials

P.