I changed the value of ecutwfc = 80 and ecutrho = 880 but the calculation is still not converging. In my calculations, I didn't add degauss in my input file, so it was using the default value of 0. Can you please suggest how much should I keep my degauss value at? Also, should I change smearing?
Thanks Mitul Mundra Final year Dual Degree Student Department of Chemical Engineering IIT Kanpur On Tue, Mar 4, 2014 at 11:54 PM, Bramha Pandey <pandey.bramha at gmail.com>wrote: > 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: > >> Mitul >> >> 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! >> >> Manjusha >> 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 >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Thanks and Regards > Bramha Prasad Pandey > GLA University > Mathura (U.P) > INDIA. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140305/ade1dcab/attachment.html
