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
