[Pw_forum] Convergence problem for relax calculation

Mitul Mundra mitulm at iitk.ac.in
Wed Mar 5 08:03:15 CET 2014

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

Mitul Mundra
Final year Dual Degree Student
Department of Chemical Engineering
IIT Kanpur
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