[Pw_forum] Relax calculation not converging

[Paolo Giannozzi]

On Oct 9, 2009, at 16:13 , Duy Le wrote:

> 1. Grep total energy of last few iteration, if they are converging,  
> you may change the electron_maxstep to 200, 300, 5000 :)

not a good advice. Self-consistency should converge in less than
100 iterations (and it does, in non-pathological cases)

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