[Pw_forum] convergence of relaxation caculation
giannozz at democritos.it
Fri Aug 1 10:37:16 CEST 2008
meisam aghtar wrote:
> I didn’t change any parameters and they are in default mode.
really? in your earlier post, you mentioned that
> I changed some parameters such as Kpoint,con-thr , mixing method ,
> mixing-beta ,ecutrho, etc but it didn’t work.
> What should I do?
you should read the following section:
in particular the second paragraph, since it looks to me very likely
that your system can become metallic in some steps of the calculation,
so without a small broadening it will never converge
Paolo Giannozzi, Democritos and University of Udine, Italy
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