[Pw_forum] scf not converging (was: how to specify initial ion velocities in pw.x)

[Paolo Giannozzi]

On Apr 1, 2010, at 22:19 , German Samolyuk wrote:

> I'm trying  to optimize structure correspondent to quadrupole of  
> dislocation in bcc Fe.
> The electronic system did not converge after 50 iterations.

there isn't anything obviously wrong in your input, apart from a  
cutoff (20Ry)
that looks to me a little bit too small. You should try first a  
smaller supercell
and experiment a bit with that: it is easier to spot problems and to  
find
solutions without extensive damage to your computer budget

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222