[Pw_forum] Convergence problem for relax calculation
pandey.bramha at gmail.com
Wed Mar 5 08:54:12 CET 2014
Dear Mitul and Chugh,
(1) points will not affect any more and ignored by code itself.
(2) points is a valid point because you are using
ecutwfc = 40,
ecutrho = 320,
But by seeing the Si and Li USPP pseudo, it is suggested that
ecutwfc is 38 and 78 for Si and Li respectively so used max one about 80
and check convergence at that value.
ecutrho=11 to 12 times of ecutwfc for ultrasoft pseudo.
so it may be set 80*11=880
By setting these parameters see the calculation if it is converged, if not
try from degauss as suggested earlier.
On Wed, Mar 5, 2014 at 1:10 PM, <manchugh at iitk.ac.in> wrote:
> 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
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> Pw_forum mailing list
> Pw_forum at pwscf.org
Thanks and Regards
Bramha Prasad Pandey
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users