[Pw_forum] Convergence problem for relax calculation

[Bramha Pandey]

Dear Mitul
,
You can try with apply a small value of smearing and degauss in your system
because of Li nature is  metallic.


On Wed, Mar 5, 2014 at 12:33 PM, Mitul Mundra <mitulm at iitk.ac.in> wrote:

> Dear QE users,
>
> I am a beginner in electronic structure calculations and I have been
> trying to do relax calculations for my system. The input and output files
> are attached along with this mail. My calculations are not converging and I
> have tried a number of changes discussed on our forum earlier. I have
> changed the value of mixing_beta from 0.7 to 0.3, I have also increased
> ecutrho from 160 to 240 to 320 as I am using ultrasoft pseudopotentials.
> But all my efforts have been futile till now. I would be extremely thankful
> if anyone could suggest me something which can help my calculations
> converge.
>
> Thanks
> Mitul Mundra
> Final year Dual Degree Student
> Department of Chemical Engineering
> IIT Kanpur
>
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-- 
Thanks and Regards
Bramha Prasad Pandey
GLA University
Mathura (U.P)
INDIA.
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