[Pw_forum] convergence of relaxation caculation

[Paolo Giannozzi]

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.

anyway:

 > What should I do?

you should read the following section:
http://www.quantum-espresso.org/wiki/index.php/Troubleshooting_(PWscf)#self-consistency_is_slow_or_does_not_converge
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
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy