[Pw_forum] convergence of relaxation caculation

Paolo Giannozzi 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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