[Pw_forum] error on phonon calculation (root not converged)
eyvaz_isaev at yahoo.com
Fri Apr 7 17:09:23 CEST 2006
--- Paolo Giannozzi <giannozz at nest.sns.it> wrote:
> this may actually work, but the problem that shows
> up in Liping's output is rather strange and nasty.
> The self-consistent procedure seems to converge
> quite nicely: |ddv_scf|^2 goes down towards the
>threshold, then it starts to go up to crazy
Yes, I paid attention to this behaviour. Actually,
recently I had very close situation: for some modes
everything was OK, and next mode also started well,
and then turned out to be crazy. At least in my case,
using small mixing parameter fixed the problem.
I suggest, Liping should keep us informed about the
> Why, I don't know, and I am afraid there is
> very little one can do when this kind of behavior
> occurs in the middle of a long job without any
> apparent reason
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