[Pw_forum] Convergence problem for relax calculation

manchugh at iitk.ac.in manchugh at iitk.ac.in
Wed Mar 5 08:40:01 CET 2014


1. &CELL namelist is used only if Calculation is 'VC-RELAX' or 'VC-MD'.
2. Are you taking converged values of ecutwfc and ecutrho (if not, first
optimize these two)?

Hope this helps!

Department of Chemistry
IIT Kanpur

> 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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