[Pw_forum] No convergence has been achieved

[Axel Kohlmeyer]

On Fri, Oct 18, 2013 at 12:33 PM, Peram sreenivasa reddy
<peramsreenivas at gmail.com> wrote:
> Dear Sonu Kumar,
>                               With your advice i tried but still i am
> getting still the same non convergence problem. Is there any way to increase
> number of iterations greater than 100.

yes, and it is stated in the documentation (where else?), but have you
considered, that bad convergence is usually a sign of a bad input?
e.g. overlapping atoms, bad pseudopotentials, bad choice of cutoffs,
smearing etc. and that using more scf steps rarely fixes *that* kind
of problem. forcing a calculation somehow to finish does not
necessarily mean, that it is correct. but since you have eliminated
most of the useful information from your input, it is impossible for
anybody to make any kind of definite statement about that.

axel.

>
> Than you in advance .........
>
>


-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.